#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_1 
# Energy:          -141.91657947 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace1.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_1
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.507585
_cell_length_b 7.065213
_cell_length_c 18.303988
_cell_angle_alpha 90.000000
_cell_angle_beta 162.368372
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C -0.076028 0.347046 1.605060
C47 C 0.150072 0.197073 1.729896
O48 O 0.295691 0.293110 1.769143
C49 C 0.246465 0.483116 1.742222
N50 N 0.059461 0.519256 1.669151
O51 O 0.367291 0.599316 1.783985
C52 C -0.016859 0.016840 1.586517
O53 O -0.084042 -0.105309 1.599486
H54 H -0.331523 0.325835 1.408285
H55 H -0.066396 0.347744 1.671582
H56 H 0.351602 0.161190 1.908844
H57 H -0.012492 0.656071 1.631301
H58 H -0.240727 0.052589 1.398678
H59 H 0.147198 -0.060054 1.664843
H60 H -0.301891 -0.078761 1.469522
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_2 
# Energy:          -141.96542813 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace2.cif
# Job no:          job2
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 16.356279
_cell_length_b 10.607081
_cell_length_c 10.649009
_cell_angle_alpha 90.000000
_cell_angle_beta 163.762321
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.034334 0.576529 1.839779
C47 C 0.895612 0.706910 1.609143
O48 O 0.622019 0.706783 1.277018
C49 C 0.578926 0.590239 1.264131
N50 N 0.797929 0.512195 1.556583
O51 O 0.358537 0.567324 1.003633
C52 C 0.821960 0.732884 1.363230
O53 O 1.077065 0.770999 1.671979
H54 H 1.092812 0.528249 1.838264
H55 H 1.229107 0.584549 2.186714
H56 H 1.030769 0.783251 1.846292
H57 H 0.815404 0.422343 1.619575
H58 H 0.722499 0.649685 1.172354
H59 H 0.663599 0.810567 1.125846
H60 H 1.183268 0.694943 1.796403
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_3 
# Energy:          -141.84230940 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace3.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 5.529090
_cell_length_b 11.307648
_cell_length_c 8.921700
_cell_angle_alpha 90.000000
_cell_angle_beta 86.225060
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.085366 0.281959 0.995568
C47 C 1.007976 0.397240 1.076856
O48 O 0.845551 0.454302 0.975206
C49 C 0.767574 0.369572 0.880569
N50 N 0.885881 0.267546 0.897957
O51 O 0.607493 0.390113 0.792832
C52 C 1.211660 0.482225 1.105010
O53 O 1.370804 0.425558 1.202434
H54 H 1.259340 0.292506 0.929541
H55 H 1.097941 0.208256 1.074114
H56 H 0.899384 0.378412 1.181938
H57 H 0.866650 0.197413 0.825392
H58 H 1.308361 0.505109 0.997085
H59 H 1.135837 0.564008 1.155984
H60 H 1.476711 0.488720 1.241446
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_4 
# Energy:          -141.86406733 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace5.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.532357
_cell_length_b 7.041006
_cell_length_c 11.025374
_cell_angle_alpha 90.000000
_cell_angle_beta 126.987539
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C 1.855048 0.600730 1.434065
C107 C 1.844894 0.450601 1.524567
O108 O 1.882046 0.546386 1.668684
C109 C 1.879948 0.738060 1.645632
N110 N 1.855987 0.773493 1.507176
O111 O 1.898516 0.854414 1.744584
C112 C 1.899061 0.265938 1.557079
O113 O 1.849402 0.148846 1.424687
H114 H 1.922551 0.583135 1.448443
H115 H 1.795979 0.598558 1.312634
H116 H 1.769215 0.419491 1.469767
H117 H 1.856620 0.910613 1.473206
H118 H 1.972410 0.295371 1.596853
H119 H 1.903198 0.187743 1.647135
H120 H 1.873701 0.167679 1.362994
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_5 
# Energy:          -141.98824260 kcals/mol/atom
# VASP Energy:      -16862.49033 kcals/mole
# vdW  Energy:      -175.7949781 kcals/mole
# Corrected Energy: -17038.58912 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace4_5.cif
# Job no:          job0
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_5
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.079643
_cell_length_b 10.744368
_cell_length_c 10.742898
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C -0.287472 1.548711 0.973771
C107 C -0.236299 1.679661 1.015041
O108 O -0.102846 1.703962 0.942420
C109 C -0.068026 1.600288 0.875330
N110 N -0.164967 1.508594 0.895994
O111 O 0.041749 1.598747 0.805985
C112 C -0.195795 1.691133 1.152312
O113 O -0.324168 1.684785 1.228450
H114 H -0.302512 1.487270 1.054447
H115 H -0.389907 1.551668 0.919732
H116 H -0.316797 1.751243 0.989536
H117 H -0.167405 1.431035 0.838354
H118 H -0.123022 1.614369 1.179910
H119 H -0.136426 1.779332 1.166185
H120 H -0.381138 1.763953 1.217104
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_6 
# Energy:          -141.86719133 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace6.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_6
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.741073
_cell_length_b 7.006756
_cell_length_c 11.177035
_cell_angle_alpha 90.000000
_cell_angle_beta 52.071195
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.779302 0.308581 1.571167
C47 C 0.800623 0.158341 1.461156
O48 O 0.742339 0.258974 1.379714
C49 C 0.734503 0.450031 1.407066
N50 N 0.770594 0.483728 1.505836
O51 O 0.700739 0.569111 1.343848
C52 C 0.673518 -0.017531 1.536906
O53 O 0.747603 -0.139604 1.592719
H54 H 0.645502 0.286587 1.687384
H55 H 0.902336 0.306676 1.573824
H56 H 0.952707 0.115780 1.376392
H57 H 0.755592 0.619438 1.548487
H58 H 0.523173 0.026442 1.628121
H59 H 0.673585 -0.100923 1.453794
H60 H 0.721302 -0.089666 1.687505
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_7 
# Energy:          -140.92363060 kcals/mol/atom
# VASP Energy:      -8430.946939 kcals/mole
# vdW  Energy:      -83.49416869 kcals/mole
# Corrected Energy: -8514.447354 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace7.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_7
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.856964
_cell_length_b 16.201942
_cell_length_c 9.472201
_cell_angle_alpha 90.000000
_cell_angle_beta 132.063308
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.249950 0.356431 1.369527
C47 C 1.167408 0.388236 1.190172
O48 O 1.037596 0.473596 1.165729
C49 C 1.022589 0.490407 1.300002
N50 N 1.144241 0.426862 1.419210
O51 O 0.909961 0.558724 1.305199
C52 C 0.869001 0.339293 1.011329
O53 O 0.539080 0.332260 0.979379
H54 H 1.082197 0.301928 1.336910
H55 H 1.543050 0.340908 1.484941
H56 H 1.416358 0.391617 1.209540
H57 H 1.139990 0.428679 1.526867
H58 H 0.814778 0.368193 0.889702
H59 H 0.982000 0.277108 1.030767
H60 H 0.365144 0.375120 0.885066
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_8 
# Energy:          -140.87503520 kcals/mol/atom
# VASP Energy:      -8430.973896 kcals/mole
# vdW  Energy:      -83.46469199 kcals/mole
# Corrected Energy: -8514.436083 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace8.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_8
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.860106
_cell_length_b 16.202530
_cell_length_c 7.795052
_cell_angle_alpha 90.000000
_cell_angle_beta 115.601452
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.489205 0.143503 1.869565
C47 C 0.212977 0.111649 1.690318
O48 O 0.294241 0.026370 1.665563
C49 C 0.577574 0.009549 1.799972
N50 N 0.694117 0.073061 1.919350
O51 O 0.700619 -0.058745 1.805140
C52 C 0.152675 0.160704 1.511407
O53 O 0.418038 0.167995 1.479013
H54 H 0.591593 0.197955 1.836699
H55 H 0.427186 0.159124 1.985038
H56 H 0.003260 0.108090 1.710069
H57 H 0.913622 0.071268 2.026992
H58 H -0.036359 0.131771 1.389841
H59 H 0.078321 0.222810 1.531119
H60 H 0.403845 0.125049 1.384965
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_9 
# Energy:          -141.92363060 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace9.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.725070
_cell_length_b 10.136261
_cell_length_c 11.638931
_cell_angle_alpha 90.000000
_cell_angle_beta 94.658704
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C -0.407198 0.174234 1.961010
C47 C -0.278389 0.287646 1.894230
O48 O -0.096982 0.358899 1.982324
C49 C -0.068530 0.284620 2.080014
N50 N -0.221292 0.172649 2.066995
O51 O 0.084982 0.319990 2.166078
C52 C -0.493904 0.381358 1.835434
O53 O -0.371812 0.469244 1.757124
H54 H -0.628360 0.194718 1.978602
H55 H -0.401731 0.081617 1.912825
H56 H -0.137145 0.249629 1.831412
H57 H -0.257972 0.114737 2.137907
H58 H -0.653144 0.322244 1.784215
H59 H -0.603427 0.436064 1.900461
H60 H -0.258713 0.540095 1.799044
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_10 
# Energy:          -141.87503520 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace10.cif
# Job no:          job10
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_10
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 8.860914
_cell_length_b 4.666224
_cell_length_c 12.411416
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.743221 0.915288 2.015785
C47 C 0.825449 0.745956 1.926975
O48 O 0.937246 0.573634 1.985210
C49 C 0.946331 0.670118 2.089526
N50 N 0.844583 0.877447 2.106907
O51 O 1.041448 0.568086 2.152082
C52 C 0.910827 0.931876 1.846759
O53 O 0.803188 1.100531 1.788173
H54 H 0.731565 1.141494 1.993793
H55 H 0.632049 0.824621 2.034400
H56 H 0.750743 0.595798 1.884830
H57 H 0.812034 0.942162 2.183082
H58 H 0.988533 1.073775 1.890663
H59 H 0.976284 0.793172 1.792518
H60 H 0.862521 1.232145 1.740776
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_11 
# Energy:          -141.84333647 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace12.cif
# Job no:          job12
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_11
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 10.479168
_cell_length_b 10.318725
_cell_length_c 4.931165
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.214304 1.003110 1.131253
C47 C 0.141791 1.110373 0.976252
O48 O 0.232745 1.156550 0.771153
C49 C 0.348081 1.100255 0.815847
N50 N 0.343103 1.018648 1.025671
O51 O 0.441197 1.125845 0.667599
C52 C 0.101507 1.224341 1.151493
O53 O -0.008508 1.182942 1.298159
H54 H 0.210224 1.019474 1.350666
H55 H 0.176932 0.906373 1.085899
H56 H 0.059382 1.071602 0.866461
H57 H 0.421929 0.967703 1.091255
H58 H 0.180160 1.251258 1.288887
H59 H 0.079889 1.307127 1.018597
H60 H -0.031587 1.251319 1.429847
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_12 
# Energy:          -141.90584840 kcals/mol/atom
# VASP Energy:      -8430.870512 kcals/mole
# vdW  Energy:      -83.47581931 kcals/mole
# Corrected Energy: -8514.350903 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace13.cif
# Job no:          job13
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 16.149995
_cell_length_b 15.996915
_cell_length_c 9.707452
_cell_angle_alpha 90.000000
_cell_angle_beta 167.295402
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.269616 0.144361 0.909664
C47 C 0.315868 0.107353 0.839068
O48 O 0.502376 0.026035 1.164523
C49 C 0.492934 0.008325 1.285443
N50 N 0.344844 0.071677 1.117465
O51 O 0.607859 -0.059893 1.517921
C52 C 0.549591 0.160021 1.120314
O53 O 0.903236 0.183761 1.750305
H54 H 0.476841 0.194107 1.264391
H55 H -0.013156 0.169372 0.467053
H56 H 0.042722 0.093216 0.348258
H57 H 0.346399 0.070962 1.226476
H58 H 0.581020 0.126006 1.073444
H59 H 0.388179 0.217387 0.838014
H60 H 1.077428 0.135768 2.024504
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_13 
# Energy:          -141.92397073 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace14.cif
# Job no:          job14
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.292480
_cell_length_b 6.799648
_cell_length_c 11.439500
_cell_angle_alpha 90.000000
_cell_angle_beta 143.052301
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.665774 0.301616 1.748124
C47 C 0.688206 0.337927 1.898601
O48 O 0.743692 0.545179 1.952618
C49 C 0.775193 0.620997 1.868567
N50 N 0.739700 0.485529 1.758278
O51 O 0.828052 0.794827 1.897631
C52 C 0.845316 0.211453 2.080970
O53 O 0.768263 0.018459 2.039894
H54 H 0.755014 0.175709 1.790095
H55 H 0.511833 0.276411 1.601790
H56 H 0.548218 0.321058 1.834598
H57 H 0.752762 0.512807 1.679948
H58 H 0.979684 0.205489 2.133523
H59 H 0.883980 0.275864 2.196397
H60 H 0.798157 -0.067993 1.994912
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_14 
# Energy:          -141.98660687 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace15.cif
# Job no:          job15
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.904028
_cell_length_b 10.625580
_cell_length_c 8.982691
_cell_angle_alpha 90.000000
_cell_angle_beta 136.502524
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.348831 0.312552 1.241701
C47 C 0.566416 0.403585 1.355771
O48 O 0.468152 0.502516 1.195843
C49 C 0.234173 0.471764 1.004723
N50 N 0.163778 0.364182 1.024268
O51 O 0.113893 0.539934 0.842417
C52 C 0.790055 0.344181 1.426251
O53 O 0.736413 0.286570 1.251758
H54 H 0.397324 0.215857 1.241822
H55 H 0.286112 0.313735 1.317778
H56 H 0.625276 0.449487 1.496684
H57 H -0.006525 0.323061 0.900859
H58 H 0.935215 0.415351 1.507355
H59 H 0.857794 0.270768 1.545276
H60 H 0.767452 0.352263 1.193718
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_15 
# Energy:          -141.84303640 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace16.cif
# Job no:          job16
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.931769
_cell_length_b 8.939676
_cell_length_c 9.095760
_cell_angle_alpha 90.000000
_cell_angle_beta 54.273233
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.858069 0.256609 1.055822
C47 C 0.699767 0.335849 1.036185
O48 O 0.824469 0.439994 0.884850
C49 C 1.029673 0.402144 0.795207
N50 N 1.052523 0.294884 0.884834
O51 O 1.165359 0.465505 0.651531
C52 C 0.533285 0.423279 1.201665
O53 O 0.409595 0.315795 1.342724
H54 H 0.852746 0.301110 1.171134
H55 H 0.834967 0.135538 1.069930
H56 H 0.628349 0.256691 0.995003
H57 H 1.195593 0.258578 0.850008
H58 H 0.605802 0.501738 1.242182
H59 H 0.438656 0.486806 1.170896
H60 H 0.328979 0.370417 1.460674
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_16 
# Energy:          -141.94626147 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace17.cif
# Job no:          job17
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_16
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.232468
_cell_length_b 7.064566
_cell_length_c 6.799418
_cell_angle_alpha 51.774141
_cell_angle_beta 93.550671
_cell_angle_gamma 52.528260
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.213316 0.555458 1.100173
C17 C 0.191754 0.867600 0.859024
O18 O 0.257772 0.779293 0.719679
C19 C 0.257398 0.559396 0.771348
N20 N 0.225824 0.441126 0.975205
O21 O 0.282091 0.494363 0.635705
C22 C 0.308064 0.821356 1.035702
O23 O 0.216462 1.002410 1.097194
H24 H 0.344869 0.275729 1.379999
H25 H 0.088755 0.705477 1.067880
H26 H 0.038610 1.198983 0.632395
H27 H 0.223437 0.265685 1.044645
H28 H 0.458491 0.484821 1.281742
H29 H 0.311461 0.997809 0.860852
H30 H 0.249813 0.795432 1.314825
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_17 
# Energy:          -141.81461600 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace18.cif
# Job no:          job18
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_17
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.198673
_cell_length_b 10.855571
_cell_length_c 10.797410
_cell_angle_alpha 90.000000
_cell_angle_beta 156.214073
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.858638 0.513440 1.659008
C47 C 1.009219 0.401585 1.862634
O48 O 1.217128 0.357784 1.964742
C49 C 1.135557 0.406932 1.776452
N50 N 0.915326 0.488218 1.582284
O51 O 1.262576 0.375394 1.799586
C52 C 0.802982 0.295044 1.696728
O53 O 0.622414 0.329743 1.628023
H54 H 0.622198 0.517173 1.456319
H55 H 0.961419 0.600669 1.785388
H56 H 1.143088 0.426282 2.070478
H57 H 0.832688 0.538021 1.430215
H58 H 0.667844 0.273268 1.486239
H59 H 0.940113 0.214817 1.850003
H60 H 0.490361 0.258734 1.519053
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_18 
# Energy:          -141.93515187 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace19.cif
# Job no:          job19
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_18
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.716637
_cell_length_b 7.917431
_cell_length_c 6.182324
_cell_angle_alpha 80.250822
_cell_angle_beta 64.342186
_cell_angle_gamma 106.667145
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.174308 0.809111 0.922812
C17 C 0.108267 0.820577 1.191236
O18 O 0.296195 0.789545 1.232145
C19 C 0.429288 0.732970 1.042050
N20 N 0.351012 0.727374 0.876633
O21 O 0.598101 0.695484 1.037311
C22 C -0.138500 0.674453 1.407376
O23 O -0.324663 0.728848 1.412227
H24 H 0.015872 0.719135 0.922823
H25 H 0.252924 0.947867 0.778972
H26 H 0.121285 0.960607 1.197756
H27 H 0.456371 0.716148 0.702263
H28 H -0.166330 0.534911 1.388397
H29 H -0.147992 0.666841 1.590796
H30 H -0.356283 0.706730 1.272398
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_19 
# Energy:          -141.90274860 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace20.cif
# Job no:          job20
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_19
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.934933
_cell_length_b 9.974166
_cell_length_c 7.914545
_cell_angle_alpha 90.000000
_cell_angle_beta 124.898806
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.860727 0.803761 1.942288
C47 C 0.665677 0.885391 1.787089
O48 O 0.650466 0.986349 1.912636
C49 C 0.823874 0.982187 2.109043
N50 N 0.947665 0.882270 2.129114
O51 O 0.854421 1.064121 2.241522
C52 C 0.471037 0.802073 1.672777
O53 O 0.293642 0.881558 1.537140
H54 H 0.824994 0.700966 1.962908
H55 H 0.966177 0.797494 1.895383
H56 H 0.681688 0.941280 1.677423
H57 H 1.082828 0.862711 2.270203
H58 H 0.484170 0.725403 1.581272
H59 H 0.453521 0.748420 1.783413
H60 H 0.239728 0.913708 1.616727
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_20 
# Energy:          -141.87396060 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace21.cif
# Job no:          job21
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_20
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.299019
_cell_length_b 9.129482
_cell_length_c 18.385047
_cell_angle_alpha 90.000000
_cell_angle_beta 137.815493
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C 1.696411 0.704091 1.638344
C107 C 1.666402 0.580153 1.682763
O108 O 1.436532 0.547346 1.593745
C109 C 1.354157 0.607939 1.500793
N110 N 1.502941 0.688955 1.522696
O111 O 1.165930 0.584868 1.411532
C112 C 1.725692 0.620503 1.782563
O113 O 1.948699 0.653499 1.871948
H114 H 1.702025 0.811468 1.667479
H115 H 1.839589 0.690414 1.658433
H116 H 1.751306 0.480675 1.697154
H117 H 1.476385 0.747974 1.465552
H118 H 1.637671 0.719552 1.765436
H119 H 1.680076 0.531924 1.802982
H120 H 2.034138 0.562462 1.894346
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_21 
# Energy:          -141.88163407 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace22.cif
# Job no:          job22
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_21
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 16.057052
_cell_length_b 4.946941
_cell_length_c 6.818197
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.860254 1.621843 1.192047
C47 C 0.878938 1.504638 0.987261
O48 O 0.965033 1.590681 0.947767
C49 C 0.986681 1.783052 1.080781
N50 N 0.926452 1.819876 1.213067
O51 O 1.055165 1.901125 1.066713
C52 C 0.823369 1.611464 0.823661
O53 O 0.824460 1.898234 0.808040
H54 H 0.798455 1.714587 1.197560
H55 H 0.864148 1.467105 1.307317
H56 H 0.878045 1.283204 0.986176
H57 H 0.934959 1.934398 1.337896
H58 H 0.841352 1.514653 0.684495
H59 H 0.759166 1.550081 0.858012
H60 H 0.873191 1.953078 0.728669
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_22 
# Energy:          -141.74214433 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace23.cif
# Job no:          job23
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_22
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 15.058022
_cell_length_b 9.554155
_cell_length_c 7.208936
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C 0.383608 1.658326 0.393498
C107 C 0.367933 1.504616 0.336868
O108 O 0.455774 1.456689 0.274693
C109 C 0.509548 1.570815 0.243993
N110 N 0.468577 1.686761 0.304767
O111 O 0.583386 1.556195 0.172748
C112 C 0.301715 1.492344 0.177898
O113 O 0.299775 1.356527 0.096728
H114 H 0.330760 1.726290 0.340021
H115 H 0.387424 1.671548 0.544195
H116 H 0.349669 1.437038 0.453323
H117 H 0.498357 1.782762 0.296594
H118 H 0.235541 1.516240 0.233948
H119 H 0.317407 1.572170 0.072656
H120 H 0.344350 1.358310 -0.003240
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_23 
# Energy:          -141.81050720 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace25.cif
# Job no:          job25
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_23
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 14.244664
_cell_length_b 6.977278
_cell_length_c 11.117520
_cell_angle_alpha 90.000000
_cell_angle_beta 88.523699
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C 1.854816 -0.053672 0.441267
C107 C 1.848898 0.097612 0.341267
O108 O 1.884515 -0.002122 0.233139
C109 C 1.883007 -0.195105 0.255395
N110 N 1.857665 -0.229146 0.370714
O111 O 1.902483 -0.313846 0.175736
C112 C 1.906098 0.278654 0.360170
O113 O 1.862303 0.394794 0.451368
H114 H 1.918858 -0.036624 0.493651
H115 H 1.794166 -0.047298 0.503526
H116 H 1.775448 0.135659 0.325169
H117 H 1.862910 -0.365500 0.407026
H118 H 1.978553 0.241405 0.383218
H119 H 1.908723 0.363666 0.277067
H120 H 1.880044 0.350375 0.533055
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_24 
# Energy:          -141.76170520 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace26.cif
# Job no:          job26
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_24
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 9.591596
_cell_length_b 7.006886
_cell_length_c 8.060406
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.225059 1.844737 1.887150
C47 C 0.226373 2.053235 1.948795
O48 O 0.331666 2.057087 2.080293
C49 C 0.400579 1.886566 2.083482
N50 N 0.344345 1.764703 1.974072
O51 O 0.500635 1.861990 2.179123
C52 C 0.087928 2.121794 2.020557
O53 O -0.022954 2.088727 1.905770
H54 H 0.128836 1.769727 1.920992
H55 H 0.237511 1.835984 1.752607
H56 H 0.263193 2.150171 1.851306
H57 H 0.385636 1.631815 1.949686
H58 H 0.064189 2.040847 2.133500
H59 H 0.093549 2.273745 2.053996
H60 H -0.017941 2.187525 1.816650
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_R_25 
# Energy:          -141.80864987 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-race/Hybrid
# File name:       structures/5OHrace27.cif
# Job no:          job27
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_R_25
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.487273
_cell_length_b 11.158684
_cell_length_c 11.376862
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C 0.777656 1.811303 0.784427
C107 C 0.823472 1.859298 0.906486
O108 O 0.874500 1.982604 0.883577
C109 C 0.909523 1.992658 0.766535
N110 N 0.860089 1.895274 0.708158
O111 O 0.978129 2.082841 0.728423
C112 C 0.961678 1.793220 0.964308
O113 O 0.928317 1.668615 0.979252
H114 H 0.817522 1.719176 0.770279
H115 H 0.649755 1.814519 0.770751
H116 H 0.722065 1.864134 0.965801
H117 H 0.880862 1.881787 0.619477
H118 H 1.068417 1.805811 0.910847
H119 H 0.984864 1.832361 1.050931
H120 H 0.958541 1.625155 0.906066
