#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
NRQ NRQ "Unknown                  " L-peptide 40 24 . 
CH6 CH6 "Unknown                  " L-peptide 42 24 . 
#
data_comp_NRQ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
NRQ        N1      N   N      0 .         -0.5406   -1.0007   -2.3684
NRQ        CE      C   CH3    0 .         -5.5893   -0.8317   -4.5129
NRQ        SD      S   S2     0 .         -4.9700   -0.4961   -2.8379
NRQ        CG1     C   CH2    0 .         -3.2097   -0.9342   -2.7442
NRQ        CB1     C   CH2    0 .         -2.6899   -0.6556   -1.3351
NRQ        CA1     C   C      0 .         -1.1781   -0.8639   -1.3002
NRQ        C1      C   CR5    0 .         -0.4442   -0.9053    0.0371
NRQ        N2      N   N      0 .          0.3655    0.1960    0.4398
NRQ        OH      O   OH1    0 .          4.1038    5.6699    2.5505
NRQ        CD2     C   CR16   0 .          3.6812    2.2869    1.1664
NRQ        CE2     C   CR16   0 .          4.2562    3.5016    1.5032
NRQ        CZ      C   CR6    0 .          3.5413    4.4226    2.2526
NRQ        CE1     C   CR16   0 .          2.2520    4.1285    2.6647
NRQ        CD1     C   CR16   0 .          1.6769    2.9135    2.3277
NRQ        CG2     C   CR6    0 .          2.3918    1.9929    1.5785
NRQ        CB2     C   C1     0 .          2.4360    0.4738    1.7227
NRQ        CA2     C   CR5    0 .          1.4904   -0.2664    1.1837
NRQ        C2      C   CR5    0 .          1.3703   -1.7982    1.2509
NRQ        O2      O   O      0 .          2.1181   -2.5446    1.7861
NRQ        N3      N   NR5    0 .          0.1334   -2.1574    0.5136
NRQ        CA3     C   CH2    0 .         -0.4020   -3.4906    0.3150
NRQ        C3      C   C      0 .         -0.2029   -4.3134    1.5856
NRQ        O3      O   O      0 .         -0.8853   -4.0598    2.6132
NRQ        OXT     O   OC    -1 .          0.6429   -5.2452    1.6059
NRQ        H2      H   H      0 .          0.4524   -1.1375   -2.3455
NRQ        HE1A    H   HCH3   0 .         -6.6654   -0.6842   -4.5375
NRQ        HE2A    H   HCH3   0 .         -5.3580   -1.8577   -4.7858
NRQ        HE3     H   HCH3   0 .         -5.1147   -0.1538   -5.2171
NRQ        HG11    H   HCH2   0 .         -2.6507   -0.3405   -3.4599
NRQ        HG12    H   HCH2   0 .         -3.0865   -1.9872   -2.9734
NRQ        HB11    H   HCH2   0 .         -3.1647   -1.3338   -0.6338
NRQ        HB12    H   HCH2   0 .         -2.9203    0.3681   -1.0606
NRQ        HOH     H   HOH1   0 .          4.3728    5.6860    3.4560
NRQ        HD2     H   HCR6   0 .          4.2397    1.5674    0.5809
NRQ        HE2     H   HCR6   0 .          5.2750    3.7196    1.2056
NRQ        HE1     H   HCR6   0 .          1.6932    4.8482    3.2505
NRQ        HD1     H   HCR6   0 .          0.6795    2.6715    2.6751
NRQ        HB2     H   H      0 .          3.2454    0.0051    2.2684
NRQ        HA31    H   HCH2   0 .         -1.4606   -3.4251    0.0890
NRQ        HA32    H   HCH2   0 .          0.1151   -3.9688   -0.5102
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
NRQ  OXT     C3     deloc         1.259 0.020
NRQ  CE      SD     single        1.817 0.020
NRQ  SD      CG1    single        1.816 0.020
NRQ  CG1     CB1    single        1.528 0.020
NRQ  C3      O3     deloc         1.259 0.020
NRQ  C3      CA3    single        1.527 0.020
NRQ  O2      C2     double        1.184 0.020
NRQ  C2      CA2    single        1.538 0.020
NRQ  C2      N3     single        1.484 0.020
NRQ  CA2     CB2    double        1.316 0.020
NRQ  CA2     N2     single        1.426 0.020
NRQ  CB2     CG2    single        1.527 0.020
NRQ  CD2     CG2    aromatic      1.385 0.020
NRQ  CD2     CE2    aromatic      1.385 0.020
NRQ  N3      C1     single        1.459 0.020
NRQ  N3      CA3    single        1.450 0.020
NRQ  CG2     CD1    aromatic      1.386 0.020
NRQ  CE2     CZ     aromatic      1.386 0.020
NRQ  N2      C1     double        1.425 0.020
NRQ  C1      CA1    single        1.526 0.020
NRQ  CZ      OH     single        1.400 0.020
NRQ  CZ      CE1    aromatic      1.385 0.020
NRQ  CA1     CB1    single        1.526 0.020
NRQ  CA1     N1     double        1.251 0.020
NRQ  CD1     CE1    aromatic      1.386 0.020
NRQ  N1      H2     single        1.003 0.020
NRQ  CE      HE1A   single        1.086 0.020
NRQ  CE      HE2A   single        1.087 0.020
NRQ  CE      HE3    single        1.087 0.020
NRQ  CG1     HG11   single        1.085 0.020
NRQ  CG1     HG12   single        1.085 0.020
NRQ  CB1     HB11   single        1.085 0.020
NRQ  CB1     HB12   single        1.085 0.020
NRQ  OH      HOH    single        0.945 0.020
NRQ  CD2     HD2    single        1.083 0.020
NRQ  CE2     HE2    single        1.084 0.020
NRQ  CE1     HE1    single        1.083 0.020
NRQ  CD1     HD1    single        1.084 0.020
NRQ  CB2     HB2    single        1.083 0.020
NRQ  CA3     HA31   single        1.085 0.020
NRQ  CA3     HA32   single        1.085 0.020
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
NRQ  H2      N1      CA1          120.00 3.000
NRQ  HE3     CE      HE2A         109.47 3.000
NRQ  HE3     CE      HE1A         109.47 3.000
NRQ  HE2A    CE      HE1A         109.47 3.000
NRQ  HE3     CE      SD           109.47 3.000
NRQ  HE2A    CE      SD           109.47 3.000
NRQ  HE1A    CE      SD           109.47 3.000
NRQ  CG1     SD      CE           109.47 3.000
NRQ  HG12    CG1     HG11         109.47 3.000
NRQ  HG12    CG1     CB1          109.47 3.000
NRQ  HG11    CG1     CB1          109.47 3.000
NRQ  HG12    CG1     SD           109.47 3.000
NRQ  HG11    CG1     SD           109.47 3.000
NRQ  CB1     CG1     SD           109.47 3.000
NRQ  HB12    CB1     HB11         109.47 3.000
NRQ  HB12    CB1     CA1          109.47 3.000
NRQ  HB11    CB1     CA1          109.47 3.000
NRQ  HB12    CB1     CG1          109.47 3.000
NRQ  HB11    CB1     CG1          109.47 3.000
NRQ  CA1     CB1     CG1          109.47 3.000
NRQ  C1      CA1     CB1          120.00 3.000
NRQ  CB1     CA1     N1           120.00 3.000
NRQ  C1      CA1     N1           120.00 3.000
NRQ  N3      C1      N2           110.24 3.000
NRQ  N2      C1      CA1          119.99 3.000
NRQ  N3      C1      CA1          119.99 3.000
NRQ  CA2     N2      C1           110.19 3.000
NRQ  HD2     CD2     CG2          120.00 3.000
NRQ  HD2     CD2     CE2          120.00 3.000
NRQ  CG2     CD2     CE2          120.00 3.000
NRQ  HE2     CE2     CZ           119.99 3.000
NRQ  HE2     CE2     CD2          119.99 3.000
NRQ  CZ      CE2     CD2          120.00 3.000
NRQ  CE1     CZ      CE2          119.99 3.000
NRQ  CE1     CZ      OH           119.98 3.000
NRQ  CE2     CZ      OH           119.98 3.000
NRQ  HE1     CE1     CD1          120.00 3.000
NRQ  HE1     CE1     CZ           120.00 3.000
NRQ  CD1     CE1     CZ           120.00 3.000
NRQ  HD1     CD1     CG2          119.99 3.000
NRQ  HD1     CD1     CE1          119.99 3.000
NRQ  CG2     CD1     CE1          120.00 3.000
NRQ  CB2     CG2     CD1          120.09 3.000
NRQ  CD1     CG2     CD2          120.00 3.000
NRQ  CB2     CG2     CD2          120.00 3.000
NRQ  C2      CA2     CB2          126.74 3.000
NRQ  CB2     CA2     N2           126.74 3.000
NRQ  C2      CA2     N2           106.51 3.000
NRQ  N3      C2      O2           126.74 3.000
NRQ  N3      C2      CA2          106.53 3.000
NRQ  O2      C2      CA2          126.74 3.000
NRQ  CA3     N3      C2           126.74 3.000
NRQ  CA3     N3      C1           126.73 3.000
NRQ  C2      N3      C1           106.53 3.000
NRQ  HA32    CA3     HA31         109.47 3.000
NRQ  HA32    CA3     C3           109.47 3.000
NRQ  HA31    CA3     C3           109.47 3.000
NRQ  HA32    CA3     N3           109.47 3.000
NRQ  HA31    CA3     N3           109.47 3.000
NRQ  C3      CA3     N3           109.47 3.000
NRQ  OXT     C3      O3           120.00 3.000
NRQ  O3      C3      CA3          120.00 3.000
NRQ  OXT     C3      CA3          120.00 3.000
NRQ  HB2     CB2     CA2          120.00 3.000
NRQ  HB2     CB2     CG2          120.00 3.000
NRQ  CA2     CB2     CG2          120.00 3.000
NRQ  HOH     OH      CZ           109.47 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
NRQ CONST_01      CE1     CD1     CG2     CD2            0.00   0.0 0
NRQ CONST_02      CE1     CZ      CE2     CD2           -0.00   0.0 0
NRQ CONST_03      CD1     CG2     CD2     CE2           -0.00   0.0 0
NRQ CONST_04      CD1     CE1     CZ      CE2            0.00   0.0 0
NRQ CONST_05      CG2     CD2     CE2     CZ             0.00   0.0 0
NRQ CONST_06      CG2     CD1     CE1     CZ            -0.00   0.0 0
NRQ CONST_07      CA2     C2      N3      C1             0.02   0.0 0
NRQ CONST_08      C2      CA2     N2      C1            -0.00   0.0 0
NRQ CONST_09      N3      C2      CA2     N2            -0.01   0.0 0
NRQ CONST_10      C2      N3      C1      N2            -0.02   0.0 0
NRQ CONST_11      N3      C1      N2      CA2            0.01   0.0 0
NRQ CONST_12      CD2     CE2     CZ      OH          -177.61   0.0 0
NRQ CONST_13      CD1     CE1     CZ      OH           177.61   0.0 0
NRQ CONST_14      CB2     CG2     CD2     CE2         -149.78   0.0 0
NRQ CONST_15      CB2     CG2     CD1     CE1          140.94   0.0 0
NRQ CONST_16      C2      N3      C1      CA1          145.88   0.0 0
NRQ CONST_17      CA2     N2      C1      CA1         -145.89   0.0 0
NRQ CONST_18      O2      C2      N3      C1          -179.99   0.0 0
NRQ CONST_19      CA3     N3      C1      N2           179.52   0.0 0
NRQ CONST_20      CA3     N3      C2      CA2         -179.52   0.0 0
NRQ CONST_21      HD1     CD1     CG2     CD2         -178.18   0.0 0
NRQ CONST_22      HE1     CE1     CZ      CE2          180.00   0.0 0
NRQ CONST_23      HD2     CD2     CE2     CZ          -180.00   0.0 0
NRQ CONST_24      HD1     CD1     CE1     CZ           178.18   0.0 0
NRQ CONST_25      HE2     CE2     CZ      CE1         -178.21   0.0 0
NRQ CONST_26      HD2     CD2     CG2     CD1          180.00   0.0 0
NRQ CONST_27      HE2     CE2     CD2     CG2          178.21   0.0 0
NRQ CONST_28      HE1     CE1     CD1     CG2         -180.00   0.0 0
NRQ CONST_29      CA3     N3      C1      CA1          -34.58   0.0 0
NRQ CONST_30      CA3     N3      C2      O2             0.47   0.0 0
NRQ Var_01        CG2     CB2     CA2     N2             0.00  30.0 2
NRQ Var_02        CA2     CB2     CG2     CD2         -131.44  30.0 1
NRQ Var_03        CA2     CB2     CG2     CD1           82.50  30.0 1
NRQ Var_04        C2      CA2     CB2     CG2         -179.00  30.0 2
NRQ Var_05        N3      C1      CA1     N1             0.00  30.0 2
NRQ Var_06        N2      C1      CA1     N1            73.44  30.0 2
NRQ Var_07        N3      C1      CA1     CB1          110.83  30.0 2
NRQ Var_08        N2      C1      CA1     CB1         -106.56  30.0 2
NRQ Var_09        C3      CA3     N3      C1          -140.92  30.0 3
NRQ Var_10        C3      CA3     N3      C2            38.53  30.0 3
NRQ Var_11        HA31    CA3     N3      C1           -20.92  30.0 3
NRQ Var_12        HA32    CA3     N3      C1            99.08  30.0 3
NRQ Var_13        HB2     CB2     CA2     N2          -180.00  30.0 2
NRQ Var_14        HB2     CB2     CG2     CD2           48.56  30.0 1
NRQ Var_15        HB2     CB2     CG2     CD1          -97.49  30.0 1
NRQ Var_16        HB2     CB2     CA2     C2             1.00  30.0 2
NRQ Var_17        HA31    CA3     N3      C2           158.53  30.0 3
NRQ Var_18        HA32    CA3     N3      C2           -81.47  30.0 3
NRQ Var_19        C1      CA1     CB1     CG1         -168.62  30.0 1
NRQ Var_20        OXT     C3      CA3     N3          -108.84  30.0 2
NRQ Var_21        O3      C3      CA3     N3          -179.18  30.0 2
NRQ Var_22        H2      N1      CA1     C1            -0.00   0.0 2
NRQ Var_23        HB11    CB1     CA1     C1           -48.63  30.0 3
NRQ Var_24        HB12    CB1     CA1     C1            71.38  30.0 3
NRQ Var_25        CG1     CB1     CA1     N1            11.37  30.0 3
NRQ Var_26        CB1     CG1     SD      CE          -179.85  30.0 3
NRQ Var_27        CA1     CB1     CG1     SD          -173.27  30.0 3
NRQ Var_28        H2      N1      CA1     CB1         -180.00   0.0 2
NRQ Var_29        HB11    CB1     CA1     N1           131.37  30.0 3
NRQ Var_30        HB12    CB1     CA1     N1          -108.63  30.0 3
NRQ Var_31        HG11    CG1     SD      CE            60.15  30.0 3
NRQ Var_32        HG12    CG1     SD      CE           -59.85  30.0 3
NRQ Var_33        HB11    CB1     CG1     SD            66.73  30.0 3
NRQ Var_34        HB12    CB1     CG1     SD           -53.27  30.0 3
NRQ Var_35        HE1A    CE      SD      CG1          173.22  30.0 3
NRQ Var_36        HE2A    CE      SD      CG1           53.22  30.0 3
NRQ Var_37        HE3     CE      SD      CG1          -66.78  30.0 3
NRQ Var_38        HG11    CG1     CB1     CA1          -53.27  30.0 1
NRQ Var_39        HG12    CG1     CB1     CA1           66.73  30.0 1
NRQ Var_40        HA31    CA3     C3      O3           -48.82  30.0 3
NRQ Var_41        HA32    CA3     C3      O3          -168.82  30.0 3
NRQ Var_42        HA31    CA3     C3      OXT          131.17  30.0 3
NRQ Var_43        HA32    CA3     C3      OXT           11.16  30.0 3
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
NRQ plan-1  CA1    0.020
NRQ plan-1  C1     0.020
NRQ plan-1  N2     0.020
NRQ plan-1  CA2    0.020
NRQ plan-1  C2     0.020
NRQ plan-1  O2     0.020
NRQ plan-1  N3     0.020
NRQ plan-1  CA3    0.020
NRQ plan-1  CB2    0.020
NRQ plan-2  CD2    0.020
NRQ plan-2  CE2    0.020
NRQ plan-2  CZ     0.020
NRQ plan-2  CE1    0.020
NRQ plan-2  CD1    0.020
NRQ plan-2  CG2    0.020
NRQ plan-2  HD2    0.020
NRQ plan-2  HE2    0.020
NRQ plan-2  HE1    0.020
NRQ plan-2  HD1    0.020
NRQ plan-2  CB2    0.020
NRQ plan-2  OH     0.020
NRQ plan-3  CA3    0.020
NRQ plan-3  C3     0.020
NRQ plan-3  O3     0.020
NRQ plan-3  OXT    0.020
NRQ plan-4  N1     0.020
NRQ plan-4  CB1    0.020
NRQ plan-4  CA1    0.020
NRQ plan-4  C1     0.020
NRQ plan-4  H2     0.020
#
data_comp_CH6
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CH6        N1      N   NH2    0 .         -2.6653    2.6971   -0.9736
CH6        CE      C   CH3    0 .         -2.5395    4.4443    4.5468
CH6        SD      S   S2     0 .         -1.9665    2.9588    3.6723
CH6        CG1     C   CH2    0 .         -2.2154    3.1740    1.8860
CH6        CB1     C   CH2    0 .         -1.8121    1.8934    1.1578
CH6        CA1     C   CH1    0 .         -1.4743    2.2190   -0.2955
CH6        C1      C   CR5    0 .         -0.9616    0.9610   -0.9932
CH6        N2      N   N      0 .         -1.3529   -0.3252   -0.5212
CH6        OH      O   OH1    0 .          3.9628   -6.1937   -0.0005
CH6        CD2     C   C1     0 .          1.5536   -4.0041   -1.7152
CH6        CE2     C   C1     0 .          2.5493   -4.9439   -1.5044
CH6        CZ      C   C      0 .          2.9237   -5.2788   -0.2131
CH6        CE1     C   C1     0 .          2.3022   -4.6735    0.8674
CH6        CD1     C   C1     0 .          1.3066   -3.7337    0.6564
CH6        CG2     C   C      0 .          0.9323   -3.3990   -0.6348
CH6        CB2     C   C1     0 .         -0.3008   -2.5355   -0.3761
CH6        CA2     C   CR5    0 .         -0.2896   -1.2583   -0.6975
CH6        C2      C   CR5    0 .          0.8723   -0.4810   -1.3389
CH6        O2      O   O      0 .          1.9328   -0.9136   -1.6410
CH6        N3      N   NR5    0 .          0.4031    0.9166   -1.5072
CH6        CA3     C   CH2    0 .          1.1559    2.0235   -2.0690
CH6        C3      C   C      0 .          1.6572    1.6440   -3.4606
CH6        O3      O   O      0 .          0.8490    1.5737   -4.4233
CH6        OXT     O   OC    -1 .          2.8824    1.4247   -3.6500
CH6        HN11    H   HNH2   0 .         -2.9685    3.5547   -0.5519
CH6        HN12    H   HNH2   0 .         -3.3924    2.0110   -0.8958
CH6        HE1A    H   HCH3   0 .         -3.6077    4.5663    4.3919
CH6        HE2A    H   HCH3   0 .         -2.3372    4.3398    5.6090
CH6        HE3     H   HCH3   0 .         -2.0161    5.3152    4.1625
CH6        HG11    H   HCH2   0 .         -3.2607    3.3877    1.6898
CH6        HG12    H   HCH2   0 .         -1.6053    3.9984    1.5326
CH6        HB11    H   HCH2   0 .         -0.9437    1.4600    1.6425
CH6        HB12    H   HCH2   0 .         -2.6339    1.1859    1.1883
CH6        HA1     H   HCH1   0 .         -0.7095    2.9856   -0.3253
CH6        HOH     H   HOH1   0 .          4.7913   -5.7401   -0.0229
CH6        HD2     H   H      0 .          1.2467   -3.7575   -2.7244
CH6        HE2     H   H      0 .          3.0166   -5.4364   -2.3485
CH6        HE1     H   H      0 .          2.5770   -4.9539    1.8770
CH6        HD1     H   H      0 .          0.8052   -3.2770    1.5012
CH6        HB2     H   H      0 .         -1.1846   -2.9736    0.0716
CH6        HA31    H   HCH2   0 .          0.5158    2.8965   -2.1410
CH6        HA32    H   HCH2   0 .          2.0021    2.2474   -1.4284
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CH6  CE      SD     single        1.817 0.020
CH6  SD      CG1    single        1.816 0.020
CH6  CG1     CB1    single        1.527 0.020
CH6  OH      CZ     single        1.401 0.020
CH6  CB1     CA1    single        1.527 0.020
CH6  OXT     C3     deloc         1.259 0.020
CH6  CE1     CZ     aromatic      1.386 0.020
CH6  CE1     CD1    aromatic      1.385 0.020
CH6  CZ      CE2    aromatic      1.386 0.020
CH6  CD1     CG2    aromatic      1.385 0.020
CH6  CA1     C1     single        1.527 0.020
CH6  CA1     N1     single        1.452 0.020
CH6  CE2     CD2    aromatic      1.385 0.020
CH6  N2      C1     double        1.425 0.020
CH6  N2      CA2    single        1.426 0.020
CH6  C1      N3     single        1.459 0.020
CH6  CG2     CD2    aromatic      1.385 0.020
CH6  CG2     CB2    single        1.527 0.020
CH6  C3      O3     deloc         1.259 0.020
CH6  C3      CA3    single        1.527 0.020
CH6  CA2     CB2    double        1.317 0.020
CH6  CA2     C2     single        1.538 0.020
CH6  N3      C2     single        1.484 0.020
CH6  N3      CA3    single        1.452 0.020
CH6  C2      O2     double        1.185 0.020
CH6  N1      HN11   single        1.003 0.020
CH6  N1      HN12   single        1.003 0.020
CH6  CE      HE1A   single        1.086 0.020
CH6  CE      HE2A   single        1.086 0.020
CH6  CE      HE3    single        1.086 0.020
CH6  CG1     HG11   single        1.085 0.020
CH6  CG1     HG12   single        1.085 0.020
CH6  CB1     HB11   single        1.085 0.020
CH6  CB1     HB12   single        1.085 0.020
CH6  CA1     HA1    single        1.083 0.020
CH6  OH      HOH    single        0.945 0.020
CH6  CD2     HD2    single        1.083 0.020
CH6  CE2     HE2    single        1.083 0.020
CH6  CE1     HE1    single        1.083 0.020
CH6  CD1     HD1    single        1.083 0.020
CH6  CB2     HB2    single        1.083 0.020
CH6  CA3     HA31   single        1.085 0.020
CH6  CA3     HA32   single        1.085 0.020
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CH6  HN12    N1      CA1          120.00 3.000
CH6  HN11    N1      CA1          120.00 3.000
CH6  HE3     CE      HE2A         109.47 3.000
CH6  HE3     CE      HE1A         109.47 3.000
CH6  HE2A    CE      HE1A         109.47 3.000
CH6  HE3     CE      SD           109.47 3.000
CH6  HE2A    CE      SD           109.47 3.000
CH6  HE1A    CE      SD           109.47 3.000
CH6  CG1     SD      CE           109.47 3.000
CH6  HB12    CB1     HB11         109.47 3.000
CH6  HB12    CB1     CA1          109.47 3.000
CH6  HB11    CB1     CA1          109.47 3.000
CH6  HB12    CB1     CG1          109.47 3.000
CH6  HB11    CB1     CG1          109.47 3.000
CH6  CA1     CB1     CG1          109.47 3.000
CH6  HA1     CA1     C1           109.47 3.000
CH6  HA1     CA1     CB1          109.47 3.000
CH6  C1      CA1     CB1          109.47 3.000
CH6  HA1     CA1     N1           109.47 3.000
CH6  C1      CA1     N1           109.47 3.000
CH6  CB1     CA1     N1           109.47 3.000
CH6  N3      C1      N2           110.25 3.000
CH6  N3      C1      CA1          120.00 3.000
CH6  N2      C1      CA1          120.00 3.000
CH6  CA2     N2      C1           110.19 3.000
CH6  HD2     CD2     CG2          119.99 3.000
CH6  HD2     CD2     CE2          119.99 3.000
CH6  CG2     CD2     CE2          120.00 3.000
CH6  HE2     CE2     CZ           119.99 3.000
CH6  HE2     CE2     CD2          119.99 3.000
CH6  CZ      CE2     CD2          120.00 3.000
CH6  CE1     CZ      CE2          120.00 3.000
CH6  CE2     CZ      OH           119.98 3.000
CH6  CE1     CZ      OH           119.98 3.000
CH6  HE1     CE1     CD1          119.99 3.000
CH6  HE1     CE1     CZ           119.99 3.000
CH6  CD1     CE1     CZ           120.00 3.000
CH6  HD1     CD1     CG2          119.99 3.000
CH6  HD1     CD1     CE1          119.99 3.000
CH6  CG2     CD1     CE1          120.00 3.000
CH6  CB2     CG2     CD1          120.00 3.000
CH6  CB2     CG2     CD2          120.00 3.000
CH6  CD1     CG2     CD2          120.00 3.000
CH6  C2      CA2     CB2          126.75 3.000
CH6  C2      CA2     N2           106.51 3.000
CH6  CB2     CA2     N2           126.74 3.000
CH6  N3      C2      O2           126.74 3.000
CH6  O2      C2      CA2          126.74 3.000
CH6  N3      C2      CA2          106.53 3.000
CH6  CA3     N3      C2           126.74 3.000
CH6  CA3     N3      C1           126.74 3.000
CH6  C2      N3      C1           106.53 3.000
CH6  HA32    CA3     HA31         109.47 3.000
CH6  HA32    CA3     C3           109.47 3.000
CH6  HA31    CA3     C3           109.47 3.000
CH6  HA32    CA3     N3           109.47 3.000
CH6  HA31    CA3     N3           109.47 3.000
CH6  C3      CA3     N3           109.47 3.000
CH6  OXT     C3      O3           120.00 3.000
CH6  O3      C3      CA3          120.00 3.000
CH6  OXT     C3      CA3          119.99 3.000
CH6  HB2     CB2     CA2          120.00 3.000
CH6  HB2     CB2     CG2          120.00 3.000
CH6  CA2     CB2     CG2          120.00 3.000
CH6  HG12    CG1     HG11         109.47 3.000
CH6  HG12    CG1     CB1          109.47 3.000
CH6  HG11    CG1     CB1          109.47 3.000
CH6  HG12    CG1     SD           109.47 3.000
CH6  HG11    CG1     SD           109.47 3.000
CH6  CB1     CG1     SD           109.47 3.000
CH6  HOH     OH      CZ           109.47 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CH6 CONST_01      CE1     CZ      CE2     CD2            0.00   0.0 0
CH6 CONST_02      CE1     CD1     CG2     CD2           -0.00   0.0 0
CH6 CONST_03      CD1     CE1     CZ      CE2           -0.00   0.0 0
CH6 CONST_04      CD1     CG2     CD2     CE2           -0.00   0.0 0
CH6 CONST_05      CG2     CD1     CE1     CZ             0.00   0.0 0
CH6 CONST_06      CG2     CD2     CE2     CZ             0.00   0.0 0
CH6 CONST_07      C2      CA2     N2      C1             0.00   0.0 0
CH6 CONST_08      CA2     C2      N3      C1            -0.01   0.0 0
CH6 CONST_09      C2      N3      C1      N2             0.01   0.0 0
CH6 CONST_10      N3      C2      CA2     N2             0.00   0.0 0
CH6 CONST_11      N3      C1      N2      CA2           -0.01   0.0 0
CH6 CONST_12      CD1     CE1     CZ      OH           177.73   0.0 0
CH6 CONST_13      CD2     CE2     CZ      OH          -177.73   0.0 0
CH6 CONST_14      CB2     CG2     CD2     CE2         -167.39   0.0 0
CH6 CONST_15      CB2     CG2     CD1     CE1          171.40   0.0 0
CH6 CONST_16      CA2     N2      C1      CA1         -145.96   0.0 0
CH6 CONST_17      C2      N3      C1      CA1          145.96   0.0 0
CH6 CONST_18      O2      C2      N3      C1           179.89   0.0 0
CH6 CONST_19      CA3     N3      C1      N2          -179.80   0.0 0
CH6 CONST_20      CA3     N3      C2      CA2          179.80   0.0 0
CH6 CONST_21      HD1     CD1     CG2     CD2         -178.62   0.0 0
CH6 CONST_22      HE1     CE1     CZ      CE2          178.42   0.0 0
CH6 CONST_23      HD1     CD1     CE1     CZ           178.62   0.0 0
CH6 CONST_24      HD2     CD2     CE2     CZ          -178.73   0.0 0
CH6 CONST_25      HE2     CE2     CZ      CE1         -178.37   0.0 0
CH6 CONST_26      HD2     CD2     CG2     CD1          178.73   0.0 0
CH6 CONST_27      HE1     CE1     CD1     CG2         -178.42   0.0 0
CH6 CONST_28      HE2     CE2     CD2     CG2          178.37   0.0 0
CH6 CONST_29      CA3     N3      C1      CA1          -33.86   0.0 0
CH6 CONST_30      CA3     N3      C2      O2            -0.30   0.0 0
CH6 CONST_31      N3      C1      CA1     N1            45.00  30.0 0
CH6 Var_01        CG2     CB2     CA2     N2          -180.00  30.0 2
CH6 Var_02        CA2     CB2     CG2     CD2          -75.96  30.0 2
CH6 Var_03        CA2     CB2     CG2     CD1          115.16  30.0 2
CH6 Var_04        C2      CA2     CB2     CG2            0.12  30.0 2
CH6 Var_05        C3      CA3     N3      C1          -125.28  30.0 3
CH6 Var_06        C3      CA3     N3      C2            54.95  30.0 3
CH6 Var_07        HA31    CA3     N3      C1            -5.28  30.0 3
CH6 Var_08        HA32    CA3     N3      C1           114.72  30.0 3
CH6 Var_09        HB2     CB2     CA2     N2             0.00  30.0 2
CH6 Var_10        HB2     CB2     CG2     CD2          104.04  30.0 2
CH6 Var_11        HB2     CB2     CG2     CD1          -64.84  30.0 2
CH6 Var_12        HB2     CB2     CA2     C2          -179.88  30.0 2
CH6 Var_13        HA31    CA3     N3      C2           174.95  30.0 3
CH6 Var_14        HA32    CA3     N3      C2           -65.05  30.0 3
CH6 Var_15        OXT     C3      CA3     N3          -108.81  30.0 3
CH6 Var_16        O3      C3      CA3     N3            72.46  30.0 3
CH6 Var_17        CB1     CG1     SD      CE          -176.62  30.0 3
CH6 Var_18        CA1     CB1     CG1     SD          -157.25  30.0 3
CH6 Var_19        HG11    CG1     SD      CE           -56.62  30.0 3
CH6 Var_20        HG12    CG1     SD      CE            63.38  30.0 3
CH6 Var_21        HB11    CB1     CG1     SD           -37.25  30.0 3
CH6 Var_22        HB12    CB1     CG1     SD            82.75  30.0 3
CH6 Var_23        HE1A    CE      SD      CG1           63.30  30.0 3
CH6 Var_24        HE2A    CE      SD      CG1         -176.70  30.0 3
CH6 Var_25        HE3     CE      SD      CG1          -56.70  30.0 3
CH6 Var_26        HG11    CG1     CB1     CA1           82.75  30.0 1
CH6 Var_27        HG12    CG1     CB1     CA1          -37.25  30.0 1
CH6 Var_28        HA31    CA3     C3      O3           -47.54  30.0 3
CH6 Var_29        HA32    CA3     C3      O3          -167.54  30.0 3
CH6 Var_30        HA31    CA3     C3      OXT          131.19  30.0 3
CH6 Var_31        HA32    CA3     C3      OXT           11.19  30.0 3
CH6 Var_32        HA1     CA1     N1      HN11         180.00   5.0 3
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CH6 plan-1  CA1    0.020
CH6 plan-1  C1     0.020
CH6 plan-1  N2     0.020
CH6 plan-1  CA2    0.020
CH6 plan-1  C2     0.020
CH6 plan-1  O2     0.020
CH6 plan-1  N3     0.020
CH6 plan-1  CA3    0.020
CH6 plan-1  CB2    0.020
CH6 plan-2  CD2    0.020
CH6 plan-2  CE2    0.020
CH6 plan-2  CZ     0.020
CH6 plan-2  CE1    0.020
CH6 plan-2  CD1    0.020
CH6 plan-2  CG2    0.020
CH6 plan-2  HD2    0.020
CH6 plan-2  HE2    0.020
CH6 plan-2  HE1    0.020
CH6 plan-2  HD1    0.020
CH6 plan-2  CB2    0.020
CH6 plan-2  OH     0.020
CH6 plan-3  CA3    0.020
CH6 plan-3  C3     0.020
CH6 plan-3  O3     0.020
CH6 plan-3  OXT    0.020
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CH6 chir_01  CA1     CB1     C1      N1     negativ
