#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_1 
# Energy:          -140.0391106 kcals/mol/atom
# VASP Energy:      -18865.37065 kcals/mole
# vdW  Energy:      -179.808506 kcals/mole
# Corrected Energy: -19045.31905 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_01_P21-C.cif
# Job no:          job0
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_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 9.014105
_cell_length_b 11.530223
_cell_length_c 13.094090
_cell_angle_alpha 90.000000
_cell_angle_beta 59.909404
_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
C1 C 1.117712 0.080788 0.599767
C2 C 0.984690 0.091553 0.731280
C3 C 0.850997 0.178876 0.736442
N4 N 0.957607 0.248494 0.627396
C5 C 1.135237 0.203812 0.550059
O6 O 0.915245 0.350898 0.612035
C7 C 0.703364 0.119584 0.730472
C8 C 0.675443 0.137343 0.635875
H9 H 0.761685 0.191823 0.562252
C10 C 0.534248 0.086440 0.637003
H11 H 0.512341 0.101821 0.563551
C12 C 0.419976 0.017916 0.731104
H13 H 0.306935 -0.019624 0.734361
C14 C 0.449316 -0.001913 0.825276
O15 O 0.340888 -0.067747 0.920147
C16 C 0.590942 0.048715 0.824476
H17 H 0.609886 0.033690 0.899293
C18 C 0.779550 0.257914 0.844809
C19 C 1.180158 0.207068 0.421061
C20 C 1.259185 0.280640 0.568450
H21 H 1.240964 0.047082 0.583936
H22 H 1.071849 0.021965 0.555532
H23 H 0.925684 0.008611 0.772010
H24 H 1.043633 0.126517 0.780586
H25 H 0.249510 -0.100817 0.907113
H26 H 0.687500 0.319664 0.844516
H27 H 0.714506 0.205089 0.924983
H28 H 0.883818 0.306196 0.845569
H29 H 1.089697 0.154550 0.407787
H30 H 1.177758 0.296507 0.393519
H31 H 1.309224 0.171848 0.364612
H32 H 1.242661 0.371380 0.551223
H33 H 1.238037 0.273404 0.658306
H34 H 1.391849 0.255584 0.506360
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_2 
# Energy:          -140.077075 kcals/mol/atom
# VASP Energy:      -37740.60484 kcals/mole
# vdW  Energy:      -360.0705431 kcals/mole
# Corrected Energy: -38100.96439 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_02_PBCA.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_2
_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 11.133989
_cell_length_b 13.232634
_cell_length_c 16.052987
_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
C1 C 0.178427 0.894826 0.714395
C2 C 0.116476 0.980499 0.762077
C3 C 0.070255 0.929341 0.842128
N4 N 0.034675 0.829732 0.806648
C5 C 0.097037 0.802214 0.727416
O6 O -0.037823 0.766924 0.841891
C7 C 0.170778 0.915657 0.906861
C8 C 0.240209 0.999375 0.930293
H9 H 0.223679 1.073552 0.903426
C10 C 0.329084 0.988723 0.990824
H11 H 0.381818 1.054411 1.008999
C12 C 0.350801 0.895793 1.028797
H13 H 0.420577 0.887437 1.075855
C14 C 0.281436 0.811929 1.005574
O15 O 0.297106 0.718497 1.039106
C16 C 0.191406 0.822572 0.945093
H17 H 0.138142 0.756471 0.928978
C18 C -0.037004 0.982694 0.881889
C19 C 0.166474 0.703674 0.739626
C20 C 0.002716 0.790779 0.658406
H21 H 0.190944 0.911332 0.648219
H22 H 0.267224 0.879827 0.741415
H23 H 0.176642 1.043786 0.775210
H24 H 0.039635 1.010209 0.726758
H25 H 0.363171 0.719068 1.081419
H26 H -0.071970 0.940358 0.935204
H27 H -0.008912 1.057116 0.904582
H28 H -0.109418 0.993229 0.836574
H29 H 0.235858 0.713057 0.787436
H30 H 0.105332 0.643048 0.758821
H31 H 0.210139 0.681949 0.681161
H32 H -0.062663 0.732331 0.675345
H33 H -0.045986 0.861582 0.647319
H34 H 0.047123 0.768421 0.600302
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_3 
# Energy:          -140.0805355 kcals/mol/atom
# VASP Energy:      -18872.86881 kcals/mole
# vdW  Energy:      -178.2507047 kcals/mole
# Corrected Energy: -19050.95283 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_03_P21-C.cif
# Job no:          job2
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_3
_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 7.899789
_cell_length_b 11.114385
_cell_length_c 13.858608
_cell_angle_alpha 90.000000
_cell_angle_beta 102.139679
_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
C1 C 0.661257 0.200152 0.881028
C2 C 0.753520 0.177890 0.795911
C3 C 0.899314 0.272610 0.812398
N4 N 0.807660 0.374073 0.849075
C5 C 0.655024 0.338116 0.890851
O6 O 0.861930 0.483694 0.848309
C7 C 1.054126 0.230962 0.892111
C8 C 1.133763 0.121458 0.878492
H9 H 1.090510 0.069038 0.811526
C10 C 1.270754 0.079684 0.951056
H11 H 1.331112 -0.006176 0.940846
C12 C 1.332133 0.145746 1.036577
H13 H 1.438353 0.112861 1.093639
C14 C 1.256299 0.256836 1.049282
O15 O 1.322162 0.320789 1.132447
C16 C 1.116742 0.298799 0.976926
H17 H 1.058793 0.385143 0.987974
C18 C 0.959300 0.308767 0.718691
C19 C 0.679227 0.381801 0.997510
C20 C 0.489155 0.390872 0.826970
H21 H 0.530969 0.161570 0.867454
H22 H 0.736816 0.160916 0.949358
H23 H 0.803990 0.086240 0.795713
H24 H 0.665264 0.193914 0.724542
H25 H 1.255427 0.397340 1.135045
H26 H 1.054088 0.381895 0.733676
H27 H 1.021652 0.231815 0.691250
H28 H 0.849269 0.337735 0.661228
H29 H 0.800253 0.347741 1.042858
H30 H 0.680905 0.480265 1.001433
H31 H 0.571211 0.349690 1.028906
H32 H 0.498109 0.488947 0.821746
H33 H 0.462560 0.351732 0.752820
H34 H 0.379421 0.369139 0.860975
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_4 
# Energy:          -140.0759553 kcals/mol/atom
# VASP Energy:      -18874.13081 kcals/mole
# vdW  Energy:      -176.0959159 kcals/mole
# Corrected Energy: -19050.32992 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_04_P21-C.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_4
_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 12.399086
_cell_length_b 7.906017
_cell_length_c 17.851990
_cell_angle_alpha 90.000000
_cell_angle_beta 135.901647
_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
C1 C 0.472008 0.505678 1.105464
C2 C 0.306535 0.540403 1.049909
C3 C 0.271798 0.722622 1.006421
N4 N 0.429587 0.797494 1.087585
C5 C 0.559418 0.673476 1.159713
O6 O 0.449463 0.959286 1.094341
C7 C 0.206453 0.726375 0.893786
C8 C 0.064838 0.645420 0.809719
H9 H 0.004717 0.580078 0.824807
C10 C 0.000145 0.646681 0.705979
H11 H -0.110710 0.584330 0.641497
C12 C 0.075459 0.726169 0.684234
H13 H 0.025952 0.727733 0.603430
C14 C 0.217588 0.806639 0.767908
O15 O 0.288663 0.882546 0.744041
C16 C 0.282387 0.807143 0.872463
H17 H 0.391881 0.872368 0.936055
C18 C 0.165693 0.818255 1.007841
C19 C 0.681880 0.706136 1.160779
C20 C 0.631167 0.688339 1.273960
H21 H 0.527897 0.402307 1.163946
H22 H 0.471845 0.471809 1.045797
H23 H 0.222585 0.449875 0.985513
H24 H 0.299786 0.536403 1.107894
H25 H 0.384522 0.945662 0.807799
H26 H 0.159992 0.952380 0.990115
H27 H 0.048319 0.765570 0.946881
H28 H 0.209801 0.805506 1.087137
H29 H 0.630238 0.710237 1.078967
H30 H 0.741806 0.826066 1.200604
H31 H 0.768483 0.604672 1.204984
H32 H 0.677073 0.816014 1.305758
H33 H 0.547126 0.659507 1.276262
H34 H 0.727478 0.598404 1.326646
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_5 
# Energy:          -140.0581458 kcals/mol/atom
# VASP Energy:      -37738.46346 kcals/mole
# vdW  Energy:      -357.335345 kcals/mole
# Corrected Energy: -38095.81565 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_05_C2-C.cif
# Job no:          job4
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_5
_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 12.232021
_cell_length_b 9.379917
_cell_length_c 20.804999
_cell_angle_alpha 90.000000
_cell_angle_beta 90.354603
_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
C1 C 1.061353 0.171092 0.345121
C2 C 0.938431 0.141166 0.339267
C3 C 0.886660 0.250872 0.384982
N4 N 0.969141 0.246021 0.437796
C5 C 1.081240 0.202620 0.416984
O6 O 0.947624 0.291552 0.494848
C7 C 0.882924 0.401131 0.355281
C8 C 0.838742 0.420409 0.293602
H9 H 0.806634 0.330105 0.266627
C10 C 0.836548 0.556085 0.266102
H11 H 0.804094 0.569243 0.217587
C12 C 0.876479 0.674193 0.299250
H13 H 0.876809 0.779878 0.277609
C14 C 0.918583 0.656026 0.361452
O15 O 0.956045 0.772991 0.393496
C16 C 0.921450 0.519692 0.389166
H17 H 0.954562 0.507921 0.437549
C18 C 0.774200 0.209065 0.410105
C19 C 1.161103 0.325469 0.428723
C20 C 1.116691 0.068877 0.453873
H21 H 1.111951 0.081900 0.328849
H22 H 1.082408 0.265360 0.316483
H23 H 0.908106 0.151609 0.289932
H24 H 0.919308 0.033181 0.356252
H25 H 0.985896 0.745774 0.436849
H26 H 0.747161 0.282786 0.447463
H27 H 0.713928 0.213053 0.370942
H28 H 0.775701 0.101117 0.430230
H29 H 1.135762 0.420697 0.402020
H30 H 1.165381 0.352419 0.479944
H31 H 1.243030 0.294581 0.412886
H32 H 1.116225 0.087597 0.505860
H33 H 1.063267 -0.021515 0.442813
H34 H 1.200154 0.040767 0.439673
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_6 
# Energy:          -140.0364836 kcals/mol/atom
# VASP Energy:      -18867.47807 kcals/mole
# vdW  Energy:      -177.3620267 kcals/mole
# Corrected Energy: -19044.96177 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_06_P21-C.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_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 17.686221
_cell_length_b 13.171800
_cell_length_c 13.269384
_cell_angle_alpha 90.000000
_cell_angle_beta 157.232709
_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
C1 C 0.017195 0.398758 0.724883
C2 C 0.213292 0.454823 0.969399
C3 C 0.160197 0.568890 0.902128
N4 N -0.033195 0.567166 0.716207
C5 C -0.124819 0.464341 0.612058
O6 O -0.131562 0.649126 0.610867
C7 C 0.125861 0.608459 0.752288
C8 C 0.309603 0.631733 1.143861
C9 C 0.282199 0.657333 1.211585
H10 H 0.147058 0.638368 1.084008
C11 C 0.429650 0.708165 1.445115
H12 H 0.407121 0.728239 1.496223
C13 C 0.606091 0.732902 1.616106
H14 H 0.720687 0.771966 1.798619
C15 C 0.635496 0.706105 1.551250
O16 O 0.811149 0.729041 1.724496
C17 C 0.486268 0.657260 1.314105
H18 H 0.513334 0.638066 1.268789
C19 C -0.130500 0.433855 0.716684
C20 C -0.330062 0.466464 0.314894
H21 H -0.035048 0.392093 0.582816
H22 H 0.027380 0.321587 0.767481
H23 H 0.292144 0.437614 1.136210
H24 H 0.308788 0.434398 1.023687
H25 H 0.070243 0.686367 0.684876
H26 H 0.261334 0.606684 0.874891
H27 H 0.018077 0.561043 0.580853
H28 H 0.822051 0.698544 1.669341
H29 H -0.213663 0.489338 0.658816
H30 H -0.202863 0.359905 0.634746
H31 H 0.016834 0.427172 0.929495
H32 H -0.426741 0.516215 0.239545
H33 H -0.326684 0.493758 0.241021
H34 H -0.390984 0.389476 0.240296
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_7 
# Energy:          -140.0660667 kcals/mol/atom
# VASP Energy:      -9435.182512 kcals/mole
# vdW  Energy:      -89.33775127 kcals/mole
# Corrected Energy: -9524.492536 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_07_P-1.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_7
_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 7.670495
_cell_length_b 9.284406
_cell_length_c 13.304131
_cell_angle_alpha 116.837720
_cell_angle_beta 95.902767
_cell_angle_gamma 125.414361
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.345686 0.408595 0.183568
C2 C 0.088697 0.235309 0.162189
C3 C 0.062542 0.384886 0.258162
N4 N 0.320977 0.574508 0.368948
C5 C 0.510301 0.604221 0.331654
O6 O 0.376748 0.714805 0.485037
C7 C -0.003691 0.473822 0.205290
C8 C -0.207872 0.319894 0.081185
H9 H -0.316176 0.138955 0.020982
C10 C -0.271402 0.398642 0.033280
H11 H -0.429816 0.278089 -0.063519
C12 C -0.133617 0.629369 0.106715
H13 H -0.181115 0.692678 0.070221
C14 C 0.072427 0.784403 0.229963
O15 O 0.205465 1.009257 0.298883
C16 C 0.134803 0.705649 0.279290
H17 H 0.292930 0.828324 0.376269
C18 C -0.115721 0.272445 0.301274
C19 C 0.693439 0.839816 0.367795
C20 C 0.642518 0.571682 0.399601
H21 H 0.420447 0.337699 0.147852
H22 H 0.337846 0.473469 0.133626
H23 H -0.058162 0.117019 0.061462
H24 H 0.080891 0.136117 0.188549
H25 H 0.354658 1.105654 0.383353
H26 H -0.103091 0.395233 0.381330
H27 H -0.306151 0.135279 0.219922
H28 H -0.073882 0.201111 0.333607
H29 H 0.597557 0.863601 0.320676
H30 H 0.796372 0.974823 0.473253
H31 H 0.826518 0.858240 0.336139
H32 H 0.732347 0.693465 0.505612
H33 H 0.513421 0.398833 0.368177
H34 H 0.785150 0.599950 0.374235
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_8 
# Energy:          -140.0760176 kcals/mol/atom
# VASP Energy:      -18873.58331 kcals/mole
# vdW  Energy:      -176.6378263 kcals/mole
# Corrected Energy: -19050.3384 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_08_P21-C.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_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 12.403528
_cell_length_b 7.909616
_cell_length_c 17.211571
_cell_angle_alpha 90.000000
_cell_angle_beta 45.956716
_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
C1 C 0.261360 0.504946 0.105574
C2 C 0.207735 0.539425 0.049402
C3 C 0.259632 0.721746 0.006015
N4 N 0.254449 0.796603 0.087695
C5 C 0.239602 0.672671 0.160226
O6 O 0.260333 0.958356 0.094678
C7 C 0.419900 0.726187 -0.107006
C8 C 0.447024 0.645523 -0.191620
H9 H 0.356976 0.579825 -0.176626
C10 C 0.590066 0.647541 -0.295769
H11 H 0.608570 0.585561 -0.360685
C12 C 0.708604 0.727362 -0.317381
H13 H 0.820916 0.729508 -0.398502
C14 C 0.682817 0.807447 -0.233144
O15 O 0.801400 0.883645 -0.256906
C16 C 0.538196 0.807314 -0.128184
H17 H 0.520067 0.872310 -0.064174
C18 C 0.150501 0.816785 0.007461
C19 C 0.359504 0.705598 0.161647
C20 C 0.082370 0.687303 0.274813
H21 H 0.200062 0.401553 0.164239
H22 H 0.380703 0.471277 0.045891
H23 H 0.253314 0.449083 -0.015443
H24 H 0.084930 0.534975 0.107358
H25 H 0.769414 0.946653 -0.192814
H26 H 0.179924 0.950921 -0.010293
H27 H 0.155379 0.763864 -0.053773
H28 H 0.035853 0.803709 0.087064
H29 H 0.471825 0.709830 0.079591
H30 H 0.339345 0.825498 0.201713
H31 H 0.357482 0.604259 0.206114
H32 H 0.064333 0.814909 0.306828
H33 H -0.006001 0.658314 0.276884
H34 H 0.073001 0.597427 0.327792
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_9 
# Energy:          -140.0296184 kcals/mol/atom
# VASP Energy:      -18869.43404 kcals/mole
# vdW  Energy:      -174.4741925 kcals/mole
# Corrected Energy: -19044.02811 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_09_P21-C.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_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 14.670646
_cell_length_b 10.616384
_cell_length_c 13.915912
_cell_angle_alpha 90.000000
_cell_angle_beta 145.669298
_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
C1 C 1.024313 0.251813 0.388967
C2 C 0.909904 0.313272 0.361938
C3 C 0.777498 0.376456 0.185273
N4 N 0.871631 0.407917 0.179417
C5 C 1.032752 0.345039 0.311915
O6 O 0.821902 0.485558 0.071218
C7 C 0.640634 0.283424 0.042995
C8 C 0.552706 0.231879 0.043224
H9 H 0.577422 0.260163 0.138477
C10 C 0.431008 0.144479 -0.080681
H11 H 0.365264 0.103241 -0.077959
C12 C 0.393953 0.106955 -0.206347
H13 H 0.300670 0.036816 -0.301305
C14 C 0.479441 0.159741 -0.208860
O15 O 0.448015 0.128750 -0.329457
C16 C 0.602619 0.247787 -0.083982
H17 H 0.666826 0.287505 -0.089214
C18 C 0.712263 0.496749 0.174932
C19 C 1.048806 0.281808 0.227862
C20 C 1.166904 0.443474 0.442385
H21 H 1.144182 0.233618 0.523566
H22 H 0.975694 0.161330 0.321925
H23 H 0.858523 0.245739 0.368104
H24 H 0.973186 0.386054 0.458709
H25 H 0.353868 0.069771 -0.415403
H26 H 0.622840 0.543474 0.051652
H27 H 0.654215 0.474001 0.192997
H28 H 0.811106 0.563093 0.274781
H29 H 0.953550 0.211415 0.134500
H30 H 1.041203 0.351947 0.163553
H31 H 1.166086 0.234310 0.325408
H32 H 1.161216 0.515609 0.381175
H33 H 1.157884 0.490360 0.504521
H34 H 1.285251 0.397196 0.541522
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_10 
# Energy:          -140.0795932 kcals/mol/atom
# VASP Energy:      -18874.47226 kcals/mole
# vdW  Energy:      -176.3499345 kcals/mole
# Corrected Energy: -19050.82467 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_10_P21-C.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_10
_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 7.983256
_cell_length_b 20.077827
_cell_length_c 8.022483
_cell_angle_alpha 90.000000
_cell_angle_beta 69.997688
_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
C1 C 0.627955 0.664364 0.716821
C2 C 0.695292 0.676596 0.871591
C3 C 0.845672 0.624980 0.841448
N4 N 0.767022 0.568610 0.772990
C5 C 0.625939 0.588098 0.698418
O6 O 0.824393 0.508372 0.770653
C7 C 1.018770 0.648918 0.699350
C8 C 1.091807 0.710300 0.722240
H9 H 1.028227 0.740612 0.839456
C10 C 1.249646 0.732545 0.595454
H11 H 1.304523 0.780540 0.613609
C12 C 1.337156 0.694321 0.446416
H13 H 1.460971 0.710980 0.347451
C14 C 1.263969 0.633421 0.421563
O15 O 1.351248 0.598138 0.272148
C16 C 1.105276 0.610741 0.548830
H17 H 1.051492 0.562830 0.528800
C18 C 0.879600 0.604536 1.010754
C19 C 0.677187 0.564683 0.506123
C20 C 0.446244 0.558574 0.813755
H21 H 0.495607 0.685209 0.738245
H22 H 0.720962 0.686273 0.594646
H23 H 0.742770 0.727559 0.874666
H24 H 0.590442 0.666163 0.999182
H25 H 1.284198 0.556242 0.265067
H26 H 0.974843 0.563266 0.985021
H27 H 0.935437 0.646876 1.060571
H28 H 0.754525 0.589305 1.112807
H29 H 0.807613 0.584401 0.424854
H30 H 0.682025 0.510239 0.497120
H31 H 0.577207 0.582166 0.450677
H32 H 0.452853 0.504148 0.818053
H33 H 0.405334 0.577659 0.949710
H34 H 0.344102 0.572265 0.756820
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_11 
# Energy:          -139.9880693 kcals/mol/atom
# VASP Energy:      -18863.7389 kcals/mole
# vdW  Energy:      -174.6363857 kcals/mole
# Corrected Energy: -19038.37743 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_11_P21-C.cif
# Job no:          job10
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_R_11
_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 20.737609
_cell_length_b 9.165158
_cell_length_c 14.909582
_cell_angle_alpha 90.000000
_cell_angle_beta 154.729181
_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
C1 C 0.193273 0.288927 0.877842
C2 C 0.237756 0.189262 0.855430
C3 C 0.318988 0.057812 1.001308
N4 N 0.244356 0.054214 0.996958
C5 C 0.152276 0.185523 0.903791
O6 O 0.270403 -0.044220 1.089113
C7 C 0.487870 0.086735 1.229533
C8 C 0.291816 -0.082261 0.914351
C9 C 0.185393 -0.186160 0.807624
H10 H 0.123229 -0.171558 0.791444
C11 C 0.162014 -0.310955 0.726466
H12 H 0.080772 -0.392500 0.646789
C13 C 0.241054 -0.333703 0.746463
H14 H 0.222855 -0.430432 0.682650
C15 C 0.344103 -0.227510 0.847104
O16 O 0.421362 -0.239142 0.865202
C17 C 0.370344 -0.103423 0.932636
H18 H 0.450429 -0.022180 1.009329
C19 C -0.014890 0.141264 0.692999
C20 C 0.199282 0.243823 1.054743
H21 H 0.288297 0.358475 1.017393
H22 H 0.098210 0.360188 0.741059
H23 H 0.136679 0.150879 0.692778
H24 H 0.311183 0.242903 0.898688
H25 H 0.535500 0.000715 1.331907
H26 H 0.549259 0.090490 1.243078
H27 H 0.504733 0.191347 1.284915
H28 H 0.381783 -0.321950 0.779755
H29 H -0.034881 0.055701 0.717924
H30 H -0.086132 0.235392 0.619842
H31 H -0.049767 0.100623 0.583130
H32 H 0.170672 0.165869 1.071835
H33 H 0.321078 0.264610 1.210862
H34 H 0.139826 0.346287 0.993703
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_12 
# Energy:          -140.0097021 kcals/mol/atom
# VASP Energy:      -18863.22411 kcals/mole
# vdW  Energy:      -178.0942658 kcals/mole
# Corrected Energy: -19041.31948 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_12_P21-C.cif
# Job no:          job11
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_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 7.428599
_cell_length_b 19.527155
_cell_length_c 15.628576
_cell_angle_alpha 90.000000
_cell_angle_beta 31.789000
_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
C1 C -0.365980 0.126955 0.847620
C2 C -0.335315 0.119560 0.737924
C3 C -0.026696 0.164654 0.587760
N4 N 0.181927 0.161529 0.583148
C5 C 0.003659 0.131581 0.731221
O6 O 0.474597 0.191469 0.470507
C7 C -0.127623 0.239931 0.614139
C8 C 0.164276 0.133634 0.434825
C9 C 0.445450 0.090234 0.332506
H10 H 0.548279 0.080363 0.354284
C11 C 0.598464 0.059558 0.199775
H12 H 0.819101 0.026397 0.120142
C13 C 0.472007 0.069797 0.168616
H14 H 0.585681 0.044751 0.067362
C15 C 0.187695 0.112394 0.271786
O16 O 0.064207 0.120433 0.240912
C17 C 0.040026 0.144919 0.402317
H18 H -0.176490 0.178676 0.478632
C19 C 0.160979 0.061048 0.686230
C20 C 0.038637 0.179289 0.793923
H21 H -0.502463 0.174010 0.920096
H22 H -0.504894 0.084368 0.933181
H23 H -0.283811 0.066231 0.699278
H24 H -0.567344 0.135547 0.797885
H25 H 0.100032 0.270991 0.509904
H26 H -0.300695 0.245069 0.629380
H27 H -0.258193 0.260604 0.723304
H28 H -0.151170 0.147841 0.328317
H29 H 0.434463 0.065816 0.589992
H30 H 0.035936 0.038121 0.792637
H31 H 0.128293 0.025932 0.645346
H32 H 0.306411 0.185098 0.704553
H33 H -0.066695 0.229830 0.821862
H34 H -0.103776 0.157929 0.905701
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_R_13 
# Energy:          -140.0143879 kcals/mol/atom
# VASP Energy:      -18860.41738 kcals/mole
# vdW  Energy:      -181.2405509 kcals/mole
# Corrected Energy: -19041.95675 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Racemic_WASHII
# File name:       structures/WASHII_13_P21-C.cif
# Job no:          job12
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_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 8.807011
_cell_length_b 11.931068
_cell_length_c 13.447704
_cell_angle_alpha 90.000000
_cell_angle_beta 124.211332
_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
C1 C 0.270383 0.685994 1.266758
C2 C 0.133830 0.654583 1.134292
C3 C 0.205478 0.713839 1.066279
N4 N 0.407259 0.712446 1.159943
C5 C 0.459235 0.693088 1.285423
O6 O 0.526385 0.735671 1.136283
C7 C 0.146373 0.837473 1.040521
C8 C 0.154643 0.648263 0.954362
C9 C 0.265967 0.561230 0.960109
H10 H 0.396366 0.543298 1.043859
C11 C 0.210419 0.497605 0.857945
H12 H 0.297785 0.429865 0.863174
C13 C 0.042624 0.517449 0.749835
H14 H -0.003069 0.466811 0.670507
C15 C -0.072442 0.601753 0.744240
O16 O -0.240251 0.615173 0.639099
C17 C -0.013703 0.668483 0.845482
H18 H -0.103662 0.735766 0.836943
C19 C 0.566546 0.582788 1.331322
C20 C 0.573172 0.791204 1.366479
H21 H 0.235086 0.767242 1.286611
H22 H 0.271688 0.624195 1.327413
H23 H 0.132250 0.563715 1.121164
H24 H -0.006838 0.680271 1.099905
H25 H 0.215757 0.880257 1.004543
H26 H -0.002549 0.844972 0.976454
H27 H 0.182045 0.879840 1.123295
H28 H -0.317748 0.668039 0.649106
H29 H 0.684094 0.584540 1.323550
H30 H 0.617702 0.571100 1.426089
H31 H 0.479425 0.511129 1.279694
H32 H 0.702253 0.800558 1.373102
H33 H 0.495951 0.869777 1.332458
H34 H 0.605038 0.776852 1.456815
