# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 12:36:49 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ROC  ROC  N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide  peptide  99  49  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ROC
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
 ROC  C     C  C     0   0.563   3.8046  -1.4441  -0.0248
 ROC  O     O  O     0  -0.471   3.5304  -2.4285  -0.6921
 ROC  N1    N  N     0  -0.470   5.2430   0.4288   0.4260
 ROC  C2    C  CR6   0   0.107   5.0410  -0.6330  -0.3065
 ROC  C3    C  CR16  0  -0.289   5.9036  -1.0395  -1.3451
 ROC  C4    C  CR16  0  -0.188   7.0024  -0.2747  -1.6115
 ROC  C5    C  CR16  0  -0.316   8.3489   1.7397  -1.0718
 ROC  C6    C  CR16  0  -0.248   8.5242   2.8552  -0.2995
 ROC  C7    C  CR16  0  -0.258   7.6032   3.1686   0.7240
 ROC  C8    C  CR16  0  -0.292   6.5234   2.3632   0.9605
 ROC  C4A   C  CR66  0   0.086   7.2421   0.8900  -0.8520
 ROC  C8A   C  CR66  0   0.221   6.3185   1.2045   0.1768
 ROC  N     N  NH1   0  -0.643   3.0799  -0.9852   1.0040
 ROC  CA    C  CH1   0  -0.231   1.8196  -1.5451   1.4288
 ROC  C1    C  C     0   0.602   0.7099  -0.5916   0.9829
 ROC  O1    O  O     0  -0.485   0.5137   0.4588   1.5751
 ROC  CB    C  CH2   0  -0.577   1.8034  -1.7287   2.9390
 ROC  CG    C  C     0   0.531   2.8567  -2.7286   3.3739
 ROC  OD1   O  O     0  -0.491   3.0218  -3.7851   2.7810
 ROC  ND2   N  NH2   0  -0.801   3.5621  -2.3771   4.4564
 ROC  C9    C  CH1   0   0.055  -2.3268  -0.8700  -0.7180
 ROC  O2    O  OH1   0  -0.664  -2.2936  -2.1628  -1.2858
 ROC  CA1   C  CH1   0  -0.116  -0.9567  -0.1817  -0.7784
 ROC  N2    N  NH1   0  -0.630   0.0326  -0.9901  -0.1011
 ROC  CB1   C  CH2   0  -0.548  -0.4896   0.1452  -2.2028
 ROC  CG1   C  CR6   0   0.160   0.9094   0.6983  -2.2412
 ROC  CD1   C  CR16  0  -0.313   1.9267   0.0051  -2.8886
 ROC  CD2   C  CR16  0  -0.290   1.2204   1.9069  -1.6207
 ROC  CE1   C  CR16  0  -0.235   3.2206   0.5077  -2.9299
 ROC  CE2   C  CR16  0  -0.239   2.5141   2.4069  -1.6482
 ROC  CZ    C  CR16  0  -0.261   3.5194   1.7092  -2.3059
 ROC  N11   N  NT    0  -0.407  -4.7545  -0.4344  -0.8892
 ROC  C21   C  CH1   0  -0.162  -5.5186   0.5936  -0.2104
 ROC  CC    C  C     0   0.545  -4.7088   1.1450   0.9666
 ROC  O3    O  O     0  -0.490  -4.2443   0.4018   1.8191
 ROC  C31   C  CH2   0  -0.427  -6.8278   0.0271   0.3341
 ROC  C3A   C  CH1   0  -0.242  -7.6495  -0.6559  -0.7552
 ROC  C41   C  CH2   0  -0.423  -8.9312  -1.2846  -0.2059
 ROC  C51   C  CH2   0  -0.440  -8.6680  -2.5333   0.6316
 ROC  C61   C  CH2   0  -0.432  -7.8435  -3.5515  -0.1485
 ROC  C71   C  CH2   0  -0.416  -6.5399  -2.9399  -0.6499
 ROC  C7A   C  CH1   0  -0.234  -6.7939  -1.6909  -1.4949
 ROC  C81   C  CH2   0  -0.279  -5.5021  -1.0463  -1.9727
 ROC  N3    N  NH1   0  -0.645  -4.5864   2.4804   0.9789
 ROC  CD    C  CT    0   0.099  -3.8136   3.2862   1.9323
 ROC  C11   C  CH3   0  -0.644  -2.3236   2.9587   1.8130
 ROC  C22   C  CH3   0  -0.679  -4.0465   4.7438   1.5389
 ROC  C32   C  CH3   0  -0.645  -4.3036   3.0697   3.3637
 ROC  H3    H  HCR6  0   0.274   5.6898  -1.9330  -1.9129
 ROC  H4    H  HCR6  0   0.274   7.6912  -0.5511  -2.4003
 ROC  H5    H  HCR6  0   0.265   9.0542   1.4972  -1.8570
 ROC  H6    H  HCR6  0   0.267   9.3717   3.5059  -0.4694
 ROC  H7    H  HCR6  0   0.267   7.7562   4.0564   1.3233
 ROC  H8    H  HCR6  0   0.265   5.8085   2.5937   1.7398
 ROC  H     H  HNH1  0   0.405   3.3916  -0.1209   1.4266
 ROC  HA    H  HCH1  0   0.283   1.7059  -2.5176   0.9505
 ROC  HB2   H  HCH2  0   0.266   1.9296  -0.7673   3.4397
 ROC  HB3   H  HCH2  0   0.293   0.8273  -2.1168   3.2443
 ROC  HD21  H  HNH2  0   0.408   3.4318  -1.4906   4.9111
 ROC  HD22  H  HNH2  0   0.401   4.2663  -2.9920   4.8312
 ROC  HC    H  HCH1  0   0.244  -2.5602  -1.0188   0.3383
 ROC  HO    H  HOH1  0   0.443  -2.3036  -2.0837  -2.2450
 ROC  HA1   H  HCH1  0   0.267  -1.0362   0.7484  -0.2129
 ROC  H1    H  HNH1  0   0.394   0.2732  -1.8749  -0.5203
 ROC  HB21  H  HCH2  0   0.243  -0.5322  -0.7513  -2.8277
 ROC  HB31  H  HCH2  0   0.266  -1.1842   0.8647  -2.6446
 ROC  HD1   H  HCR6  0   0.240   1.7031  -0.9391  -3.3713
 ROC  HD2   H  HCR6  0   0.236   0.4450   2.4646  -1.1080
 ROC  HE1   H  HCR6  0   0.248   3.9956  -0.0453  -3.4445
 ROC  HE2   H  HCR6  0   0.247   2.7399   3.3451  -1.1572
 ROC  HZ    H  HCR6  0   0.245   4.5293   2.0990  -2.3276
 ROC  H2    H  HCH1  0   0.207  -5.7655   1.4228  -0.9013
 ROC  H31   H  HCH2  0   0.233  -6.5968  -0.6711   1.1410
 ROC  H32   H  HCH2  0   0.237  -7.4082   0.8422   0.7760
 ROC  H3A   H  HCH1  0   0.219  -7.9363   0.1174  -1.4788
 ROC  H41   H  HCH2  0   0.222  -9.4859  -0.5450   0.3792
 ROC  H42   H  HCH2  0   0.217  -9.5770  -1.5566  -1.0479
 ROC  H51   H  HCH2  0   0.213  -8.1395  -2.2659   1.5516
 ROC  H52   H  HCH2  0   0.227  -9.6179  -2.9736   0.9447
 ROC  H61   H  HCH2  0   0.223  -7.6377  -4.4288   0.4698
 ROC  H62   H  HCH2  0   0.204  -8.4280  -3.9058  -1.0052
 ROC  H71   H  HCH2  0   0.218  -5.8914  -2.6922   0.1946
 ROC  H72   H  HCH2  0   0.220  -5.9873  -3.6691  -1.2501
 ROC  H7A   H  HCH1  0   0.222  -7.3447  -2.0051  -2.3905
 ROC  H81   H  HCH2  0   0.194  -5.7362  -0.3072  -2.7608
 ROC  H82   H  HCH2  0   0.230  -4.8702  -1.8069  -2.4371
 ROC  HN1   H  HNH1  0   0.397  -4.9777   2.9750   0.1928
 ROC  H11   H  HCH3  0   0.221  -1.9672   3.1518   0.7990
 ROC  H12   H  HCH3  0   0.226  -1.7444   3.5839   2.4943
 ROC  H13   H  HCH3  0   0.244  -2.1143   1.9183   2.0533
 ROC  H21   H  HCH3  0   0.238  -5.1015   5.0136   1.6191
 ROC  H22   H  HCH3  0   0.241  -3.4815   5.4069   2.1933
 ROC  H23   H  HCH3  0   0.236  -3.7214   4.9337   0.5139
 ROC  H311  H  HCH3  0   0.240  -4.1128   2.0571   3.7117
 ROC  H321  H  HCH3  0   0.225  -3.7894   3.7578   4.0365
 ROC  H33   H  HCH3  0   0.226  -5.3744   3.2647   3.4411
 ROC  CM    C  CH2   0  -0.345  -3.4300   0.0011  -1.3077
 ROC  HM1   H  HCH2  0   0.238  -3.2502   1.0399  -1.0123
 ROC  HM2   H  HCH2  0   0.239  -3.3564   0.0135  -2.4040

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
_chem_comp_bond.value_dist_neutron
 ROC  O    C     double    1.231  0.020  1.231
 ROC  C    C2    single    1.505  0.020  1.505
 ROC  N1   C2    aromatic  1.306  0.020  1.306
 ROC  N1   C8A   aromatic  1.349  0.020  1.349
 ROC  C2   C3    aromatic  1.410  0.020  1.410
 ROC  C3   C4    aromatic  1.365  0.020  1.365
 ROC  C3   H3    single    0.930  0.020  1.080
 ROC  C4   C4A   aromatic  1.411  0.020  1.411
 ROC  C4   H4    single    0.930  0.020  1.080
 ROC  C4A  C5    aromatic  1.412  0.020  1.412
 ROC  C4A  C8A   aromatic  1.418  0.020  1.418
 ROC  C5   C6    aromatic  1.368  0.020  1.368
 ROC  C5   H5    single    0.930  0.020  1.080
 ROC  C6   C7    aromatic  1.412  0.020  1.412
 ROC  C6   H6    single    0.930  0.020  1.080
 ROC  C7   C8    aromatic  1.368  0.020  1.368
 ROC  C7   H7    single    0.930  0.020  1.080
 ROC  C8   C8A   aromatic  1.414  0.020  1.414
 ROC  C8   H8    single    0.930  0.020  1.080
 ROC  N    CA    single    1.458  0.019  1.458
 ROC  N    H     single    0.860  0.020  0.860
 ROC  CA   C1    single    1.529  0.020  1.529
 ROC  CA   CB    single    1.521  0.033  1.521
 ROC  CA   HA    single    0.970  0.020  0.970
 ROC  C1   O1    double    1.222  0.020  1.222
 ROC  CB   CG    single    1.516  0.020  1.516
 ROC  CB   HB2   single    0.970  0.020  1.090
 ROC  CB   HB3   single    0.970  0.020  1.090
 ROC  CG   OD1   double    1.223  0.020  1.223
 ROC  CG   ND2   single    1.339  0.020  1.339
 ROC  ND2  HD21  single    0.860  0.020  1.020
 ROC  ND2  HD22  single    0.860  0.020  1.020
 ROC  C9   O2    single    1.412  0.020  1.412
 ROC  C9   CA1   single    1.534  0.020  1.534
 ROC  C9   HC    single    0.970  0.020  1.090
 ROC  O2   HO    single    0.850  0.020  0.980
 ROC  CA1  N2    single    1.446  0.020  1.446
 ROC  CA1  CB1   single    1.534  0.020  1.534
 ROC  CA1  HA1   single    0.970  0.020  1.090
 ROC  N2   H1    single    0.860  0.020  1.020
 ROC  CB1  CG1   single    1.505  0.020  1.505
 ROC  CB1  HB21  single    0.970  0.020  1.090
 ROC  CB1  HB31  single    0.970  0.020  1.090
 ROC  CG1  CD1   aromatic  1.391  0.020  1.391
 ROC  CG1  CD2   aromatic  1.394  0.020  1.394
 ROC  CD1  CE1   aromatic  1.389  0.020  1.389
 ROC  CD1  HD1   single    0.930  0.020  1.080
 ROC  CD2  CE2   aromatic  1.387  0.020  1.387
 ROC  CD2  HD2   single    0.930  0.020  1.080
 ROC  CE1  CZ    aromatic  1.386  0.020  1.386
 ROC  CE1  HE1   single    0.930  0.020  1.080
 ROC  CE2  CZ    aromatic  1.389  0.020  1.389
 ROC  CE2  HE2   single    0.930  0.020  1.080
 ROC  CZ   HZ    single    0.930  0.020  1.080
 ROC  N11  CM    single    1.456  0.020  1.456
 ROC  N11  C21   single    1.450  0.020  1.450
 ROC  N11  C81   single    1.452  0.020  1.452
 ROC  CM   HM1   single    0.970  0.020  1.090
 ROC  CM   HM2   single    0.970  0.020  1.090
 ROC  C21  CC    single    1.531  0.020  1.531
 ROC  C21  C31   single    1.527  0.020  1.527
 ROC  C21  H2    single    0.970  0.020  1.090
 ROC  CC   O3    double    1.223  0.020  1.223
 ROC  C31  C3A   single    1.526  0.020  1.526
 ROC  C31  H31   single    0.970  0.020  1.090
 ROC  C31  H32   single    0.970  0.020  1.090
 ROC  C3A  C41   single    1.530  0.020  1.530
 ROC  C3A  C7A   single    1.533  0.020  1.533
 ROC  C3A  H3A   single    0.970  0.020  1.090
 ROC  C41  C51   single    1.526  0.020  1.526
 ROC  C41  H41   single    0.970  0.020  1.090
 ROC  C41  H42   single    0.970  0.020  1.090
 ROC  C51  C61   single    1.525  0.020  1.525
 ROC  C51  H51   single    0.970  0.020  1.090
 ROC  C51  H52   single    0.970  0.020  1.090
 ROC  C61  C71   single    1.525  0.020  1.525
 ROC  C61  H61   single    0.970  0.020  1.090
 ROC  C61  H62   single    0.970  0.020  1.090
 ROC  C71  C7A   single    1.529  0.020  1.529
 ROC  C71  H71   single    0.970  0.020  1.090
 ROC  C71  H72   single    0.970  0.020  1.090
 ROC  C7A  C81   single    1.521  0.020  1.521
 ROC  C7A  H7A   single    0.970  0.020  1.090
 ROC  C81  H81   single    0.970  0.020  1.090
 ROC  C81  H82   single    0.970  0.020  1.090
 ROC  N3   CD    single    1.468  0.020  1.468
 ROC  N3   HN1   single    0.860  0.020  1.020
 ROC  CD   C11   single    1.530  0.020  1.530
 ROC  CD   C22   single    1.528  0.020  1.528
 ROC  CD   C32   single    1.528  0.020  1.528
 ROC  C11  H11   single    0.970  0.020  1.090
 ROC  C11  H12   single    0.970  0.020  1.090
 ROC  C11  H13   single    0.970  0.020  1.090
 ROC  C22  H21   single    0.970  0.020  1.090
 ROC  C22  H22   single    0.970  0.020  1.090
 ROC  C22  H23   single    0.970  0.020  1.090
 ROC  C32  H311  single    0.970  0.020  1.090
 ROC  C32  H321  single    0.970  0.020  1.090
 ROC  C32  H33   single    0.970  0.020  1.090
 ROC  C    N     single    1.339  0.020  1.339
 ROC  C1   N2    single    1.339  0.020  1.339
 ROC  C9   CM    single    1.524  0.020  1.524
 ROC  CC   N3    single    1.341  0.020  1.341

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
 ROC  N     C    C2    113.80  3.000
 ROC  N     C    O     125.08  3.000
 ROC  C2    C    O     121.12  3.000
 ROC  C8A   N1   C2    119.16  3.000
 ROC  C3    C2   N1    123.57  3.000
 ROC  C3    C2   C     119.01  3.000
 ROC  N1    C2   C     117.41  3.000
 ROC  H3    C3   C4    121.35  3.000
 ROC  H3    C3   C2    120.31  3.000
 ROC  C4    C3   C2    118.34  3.000
 ROC  H4    C4   C4A   119.65  3.000
 ROC  H4    C4   C3    120.73  3.000
 ROC  C4A   C4   C3    119.62  3.000
 ROC  H5    C5   C4A   119.24  3.000
 ROC  H5    C5   C6    120.56  3.000
 ROC  C4A   C5   C6    120.20  3.000
 ROC  H6    C6   C7    119.43  3.000
 ROC  H6    C6   C5    120.14  3.000
 ROC  C7    C6   C5    120.43  3.000
 ROC  H7    C7   C8    119.94  3.000
 ROC  H7    C7   C6    119.43  3.000
 ROC  C8    C7   C6    120.64  3.000
 ROC  H8    C8   C8A   118.56  3.000
 ROC  H8    C8   C7    121.37  3.000
 ROC  C8A   C8   C7    120.07  3.000
 ROC  C8A   C4A  C5    119.33  3.000
 ROC  C8A   C4A  C4    117.58  3.000
 ROC  C5    C4A  C4    123.09  3.000
 ROC  C4A   C8A  C8    119.32  3.000
 ROC  C8    C8A  N1    118.96  3.000
 ROC  C4A   C8A  N1    121.72  3.000
 ROC  H     N    CA    114.00  3.000
 ROC  H     N    C     116.54  3.000
 ROC  CA    N    C     111.00  2.800
 ROC  HA    CA   CB    109.00  3.000
 ROC  HA    CA   C1    110.65  3.000
 ROC  CB    CA   C1    110.91  3.000
 ROC  HA    CA   N     110.00  3.000
 ROC  CB    CA   N     110.40  1.500
 ROC  C1    CA   N     107.82  3.000
 ROC  N2    C1   O1    124.55  3.000
 ROC  N2    C1   CA    114.68  3.000
 ROC  O1    C1   CA    120.74  3.000
 ROC  HB3   CB   HB2   106.73  3.000
 ROC  HB3   CB   CG    107.81  3.000
 ROC  HB2   CB   CG    111.66  3.000
 ROC  HB3   CB   CA    109.23  3.000
 ROC  HB2   CB   CA    110.36  3.000
 ROC  CG    CB   CA    110.91  3.000
 ROC  ND2   CG   OD1   123.21  3.000
 ROC  ND2   CG   CB    115.14  3.000
 ROC  OD1   CG   CB    121.64  3.000
 ROC  HD22  ND2  HD21  117.45  3.000
 ROC  HD22  ND2  CG    120.59  3.000
 ROC  HD21  ND2  CG    121.94  3.000
 ROC  HC    C9   CM    107.30  3.000
 ROC  CM    C9   CA1   112.00  3.000
 ROC  HC    C9   CA1   106.85  3.000
 ROC  CM    C9   O2    112.62  3.000
 ROC  HC    C9   O2    105.62  3.000
 ROC  CA1   C9   O2    111.95  3.000
 ROC  HO    O2   C9    108.98  3.000
 ROC  HA1   CA1  CB1   108.76  3.000
 ROC  HA1   CA1  N2    106.47  3.000
 ROC  CB1   CA1  N2    110.22  3.000
 ROC  HA1   CA1  C9    107.27  3.000
 ROC  CB1   CA1  C9    113.83  3.000
 ROC  N2    CA1  C9    109.98  3.000
 ROC  H1    N2   CA1   117.33  3.000
 ROC  H1    N2   C1    118.49  3.000
 ROC  CA1   N2   C1    123.98  3.000
 ROC  HB31  CB1  HB21  106.49  3.000
 ROC  HB31  CB1  CG1   109.78  3.000
 ROC  HB21  CB1  CG1   108.84  3.000
 ROC  HB31  CB1  CA1   108.78  3.000
 ROC  HB21  CB1  CA1   110.12  3.000
 ROC  CG1   CB1  CA1   112.65  3.000
 ROC  CD2   CG1  CD1   118.44  3.000
 ROC  CD2   CG1  CB1   120.99  3.000
 ROC  CD1   CG1  CB1   120.57  3.000
 ROC  HD1   CD1  CE1   119.62  3.000
 ROC  HD1   CD1  CG1   119.38  3.000
 ROC  CE1   CD1  CG1   120.99  3.000
 ROC  HD2   CD2  CE2   119.41  3.000
 ROC  HD2   CD2  CG1   119.80  3.000
 ROC  CE2   CD2  CG1   120.79  3.000
 ROC  HE1   CE1  CZ    120.17  3.000
 ROC  HE1   CE1  CD1   119.76  3.000
 ROC  CZ    CE1  CD1   120.07  3.000
 ROC  HE2   CE2  CZ    119.93  3.000
 ROC  HE2   CE2  CD2   119.86  3.000
 ROC  CZ    CE2  CD2   120.21  3.000
 ROC  HZ    CZ   CE2   120.24  3.000
 ROC  HZ    CZ   CE1   120.26  3.000
 ROC  CE2   CZ   CE1   119.49  3.000
 ROC  C81   N11  C21   112.15  3.000
 ROC  C81   N11  CM    112.34  3.000
 ROC  C21   N11  CM    113.70  3.000
 ROC  H2    C21  C31   108.01  3.000
 ROC  H2    C21  CC    109.14  3.000
 ROC  C31   C21  CC    108.24  3.000
 ROC  H2    C21  N11   110.88  3.000
 ROC  C31   C21  N11   110.84  3.000
 ROC  CC    C21  N11   109.67  3.000
 ROC  N3    CC   O3    124.35  3.000
 ROC  N3    CC   C21   114.45  3.000
 ROC  O3    CC   C21   121.19  3.000
 ROC  H32   C31  H31   106.88  3.000
 ROC  H32   C31  C3A   109.65  3.000
 ROC  H31   C31  C3A   110.82  3.000
 ROC  H32   C31  C21   108.81  3.000
 ROC  H31   C31  C21   108.62  3.000
 ROC  C3A   C31  C21   111.91  3.000
 ROC  H3A   C3A  C7A   107.67  3.000
 ROC  H3A   C3A  C41   107.91  3.000
 ROC  C7A   C3A  C41   111.31  3.000
 ROC  H3A   C3A  C31   107.23  3.000
 ROC  C7A   C3A  C31   110.25  3.000
 ROC  C41   C3A  C31   112.26  3.000
 ROC  H42   C41  H41   106.26  3.000
 ROC  H42   C41  C51   108.68  3.000
 ROC  H41   C41  C51   110.30  3.000
 ROC  H42   C41  C3A   108.67  3.000
 ROC  H41   C41  C3A   109.81  3.000
 ROC  C51   C41  C3A   112.88  3.000
 ROC  H52   C51  H51   106.11  3.000
 ROC  H52   C51  C61   110.34  3.000
 ROC  H51   C51  C61   109.40  3.000
 ROC  H52   C51  C41   109.69  3.000
 ROC  H51   C51  C41   110.17  3.000
 ROC  C61   C51  C41   111.02  3.000
 ROC  H62   C61  H61   106.44  3.000
 ROC  H62   C61  C71   109.19  3.000
 ROC  H61   C61  C71   110.31  3.000
 ROC  H62   C61  C51   109.11  3.000
 ROC  H61   C61  C51   110.39  3.000
 ROC  C71   C61  C51   111.27  3.000
 ROC  H72   C71  H71   105.97  3.000
 ROC  H72   C71  C7A   108.97  3.000
 ROC  H71   C71  C7A   109.90  3.000
 ROC  H72   C71  C61   110.17  3.000
 ROC  H71   C71  C61   110.12  3.000
 ROC  C7A   C71  C61   111.55  3.000
 ROC  H7A   C7A  C81   106.94  3.000
 ROC  H7A   C7A  C71   107.49  3.000
 ROC  C81   C7A  C71   112.26  3.000
 ROC  H7A   C7A  C3A   107.88  3.000
 ROC  C81   C7A  C3A   109.84  3.000
 ROC  C71   C7A  C3A   112.18  3.000
 ROC  H82   C81  H81   106.55  3.000
 ROC  H82   C81  C7A   109.25  3.000
 ROC  H81   C81  C7A   109.12  3.000
 ROC  H82   C81  N11   108.23  3.000
 ROC  H81   C81  N11   111.06  3.000
 ROC  C7A   C81  N11   112.44  3.000
 ROC  HN1   N3   CD    116.21  3.000
 ROC  HN1   N3   CC    116.49  3.000
 ROC  CD    N3   CC    126.91  3.000
 ROC  C32   CD   C22   109.12  3.000
 ROC  C32   CD   C11   110.79  3.000
 ROC  C22   CD   C11   109.42  3.000
 ROC  C32   CD   N3    111.21  3.000
 ROC  C22   CD   N3    106.03  3.000
 ROC  C11   CD   N3    110.15  3.000
 ROC  H13   C11  H12   107.93  3.000
 ROC  H13   C11  H11   108.14  3.000
 ROC  H12   C11  H11   107.77  3.000
 ROC  H13   C11  CD    112.01  3.000
 ROC  H12   C11  CD    110.22  3.000
 ROC  H11   C11  CD    110.63  3.000
 ROC  H23   C22  H22   107.68  3.000
 ROC  H23   C22  H21   108.28  3.000
 ROC  H22   C22  H21   107.85  3.000
 ROC  H23   C22  CD    111.24  3.000
 ROC  H22   C22  CD    110.30  3.000
 ROC  H21   C22  CD    111.35  3.000
 ROC  H33   C32  H321  107.82  3.000
 ROC  H33   C32  H311  108.41  3.000
 ROC  H321  C32  H311  107.89  3.000
 ROC  H33   C32  CD    110.84  3.000
 ROC  H321  C32  CD    109.70  3.000
 ROC  H311  C32  CD    112.04  3.000
 ROC  HM2   CM   HM1   104.33  3.000
 ROC  HM2   CM   N11   110.56  3.000
 ROC  HM1   CM   N11   110.84  3.000
 ROC  HM2   CM   C9    110.12  3.000
 ROC  HM1   CM   C9    108.61  3.000
 ROC  N11   CM   C9    112.10  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
 ROC  CONST_01  C4    C3   C2   N1     0.00   0.0  0
 ROC  CONST_02  C4    C4A  C8A  N1     0.00   0.0  0
 ROC  CONST_03  C5    C4A  C8A  N1   180.00   0.0  0
 ROC  CONST_04  C7    C8   C8A  N1   180.00   0.0  0
 ROC  CONST_05  C4A   C8A  N1   C2     0.00   0.0  0
 ROC  CONST_06  C8    C8A  N1   C2   180.00   0.0  0
 ROC  CONST_07  C4A   C4   C3   C2     0.00   0.0  0
 ROC  CONST_08  C8A   N1   C2   C3     0.00   0.0  0
 ROC  CONST_09  C5    C4A  C4   C3   180.00   0.0  0
 ROC  CONST_10  C8A   C4A  C4   C3     0.00   0.0  0
 ROC  CONST_11  C6    C5   C4A  C4   180.00   0.0  0
 ROC  CONST_12  C8    C8A  C4A  C4   180.00   0.0  0
 ROC  CONST_13  C8    C8A  C4A  C5     0.00   0.0  0
 ROC  CONST_14  C8    C7   C6   C5     0.00   0.0  0
 ROC  CONST_15  C8A   C4A  C5   C6     0.00   0.0  0
 ROC  CONST_16  C8A   C8   C7   C6     0.00   0.0  0
 ROC  CONST_17  C4A   C5   C6   C7     0.00   0.0  0
 ROC  CONST_18  C4A   C8A  C8   C7     0.00   0.0  0
 ROC  CONST_19  CZ    CE1  CD1  CG1    0.00   0.0  0
 ROC  CONST_20  CZ    CE2  CD2  CG1    0.00   0.0  0
 ROC  CONST_21  CE2   CD2  CG1  CD1    0.00   0.0  0
 ROC  CONST_22  CE2   CZ   CE1  CD1    0.00   0.0  0
 ROC  CONST_23  CE1   CD1  CG1  CD2    0.00   0.0  0
 ROC  CONST_24  CE1   CZ   CE2  CD2    0.00   0.0  0
 ROC  CONST_25  C8A   N1   C2   C    180.00   0.0  0
 ROC  CONST_26  C4    C3   C2   C    180.00   0.0  0
 ROC  CONST_27  CE1   CD1  CG1  CB1  180.00   0.0  0
 ROC  CONST_28  CE2   CD2  CG1  CB1  180.00   0.0  0
 ROC  CONST_29  H3    C3   C2   N1   180.00   0.0  0
 ROC  CONST_30  H8    C8   C8A  N1     0.00   0.0  0
 ROC  CONST_31  H4    C4   C3   C2   180.00   0.0  0
 ROC  CONST_32  H5    C5   C4A  C4     0.00   0.0  0
 ROC  CONST_33  H7    C7   C6   C5   180.00   0.0  0
 ROC  CONST_34  H6    C6   C7   C8   180.00   0.0  0
 ROC  CONST_35  HE1   CE1  CD1  CG1  180.00   0.0  0
 ROC  CONST_36  HE2   CE2  CD2  CG1  180.00   0.0  0
 ROC  CONST_37  HD2   CD2  CG1  CD1  180.00   0.0  0
 ROC  CONST_38  HZ    CZ   CE1  CD1  180.00   0.0  0
 ROC  CONST_39  HD1   CD1  CG1  CD2  180.00   0.0  0
 ROC  CONST_40  CA    N    C    C2   180.00   0.0  0
 ROC  CONST_41  CD    N3   CC   C21  180.00   0.0  0
 ROC  CONST_42  H     N    C    C2     0.00   0.0  0
 ROC  CONST_43  HN1   N3   CC   C21    0.00   0.0  0
 ROC  CONST_44  CA    N    C    O      0.00   0.0  0
 ROC  CONST_45  CA1   N2   C1   CA   180.00   0.0  0
 ROC  CONST_46  CA1   N2   C1   O1     0.00   0.0  0
 ROC  CONST_47  CD    N3   CC   O3     0.00   0.0  0
 ROC  CONST_48  H1    N2   C1   CA     0.00   0.0  0
 ROC  CONST_49  HD21  ND2  CG   CB     0.00   0.0  0
 ROC  CONST_50  HD22  ND2  CG   CB   180.00   0.0  0
 ROC  Var_01    C7A   C81  N11  C21  -59.22  30.0  1
 ROC  Var_02    C61   C51  C41  C3A  -54.30  30.0  1
 ROC  Var_03    C71   C61  C51  C41   55.62  30.0  1
 ROC  Var_04    C7A   C71  C61  C51  -55.92  30.0  1
 ROC  Var_05    N1    C2   C    O    177.99  30.0  2
 ROC  Var_06    C21   N11  CM   C9   122.38  30.0  1
 ROC  Var_07    CD1   CG1  CB1  CA1  116.36  30.0  2
 ROC  Var_08    OD1   CG   CB   CA   -44.65  30.0  3
 ROC  Var_09    C11   CD   N3   CC    63.77  30.0  3
 ROC  Var_10    H11   C11  CD   N3    58.77  30.0  3
 ROC  Var_11    H21   C22  CD   N3    61.59  30.0  3
 ROC  Var_12    H311  C32  CD   N3    66.35  30.0  3

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
 ROC  chir_01  CA   N    C1   CB   positiv
 ROC  chir_02  C9   O2   CA1  CM   negativ
 ROC  chir_03  CA1  N2   CB1  C9   negativ
 ROC  chir_04  C21  N11  CC   C31  positiv
 ROC  chir_05  C3A  C31  C41  C7A  positiv
 ROC  chir_06  C7A  C3A  C71  C81  positiv

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
 ROC  plan-1  CB1   0.020
 ROC  plan-1  CG1   0.020
 ROC  plan-1  CD1   0.020
 ROC  plan-1  CD2   0.020
 ROC  plan-1  CE1   0.020
 ROC  plan-1  CE2   0.020
 ROC  plan-1  CZ    0.020
 ROC  plan-1  HD1   0.020
 ROC  plan-1  HD2   0.020
 ROC  plan-1  HE1   0.020
 ROC  plan-1  HE2   0.020
 ROC  plan-1  HZ    0.020
 ROC  plan-2  C     0.020
 ROC  plan-2  N1    0.020
 ROC  plan-2  C2    0.020
 ROC  plan-2  C3    0.020
 ROC  plan-2  C4    0.020
 ROC  plan-2  C5    0.020
 ROC  plan-2  C6    0.020
 ROC  plan-2  C7    0.020
 ROC  plan-2  C8    0.020
 ROC  plan-2  C4A   0.020
 ROC  plan-2  C8A   0.020
 ROC  plan-2  H3    0.020
 ROC  plan-2  H4    0.020
 ROC  plan-2  H5    0.020
 ROC  plan-2  H6    0.020
 ROC  plan-2  H7    0.020
 ROC  plan-2  H8    0.020
 ROC  plan-3  C     0.020
 ROC  plan-3  O     0.020
 ROC  plan-3  C2    0.020
 ROC  plan-3  N     0.020
 ROC  plan-3  CA    0.020
 ROC  plan-3  H     0.020
 ROC  plan-4  CA    0.020
 ROC  plan-4  C1    0.020
 ROC  plan-4  O1    0.020
 ROC  plan-4  CA1   0.020
 ROC  plan-4  N2    0.020
 ROC  plan-4  H1    0.020
 ROC  plan-5  CB    0.020
 ROC  plan-5  CG    0.020
 ROC  plan-5  OD1   0.020
 ROC  plan-5  ND2   0.020
 ROC  plan-5  HD21  0.020
 ROC  plan-5  HD22  0.020
 ROC  plan-6  C21   0.020
 ROC  plan-6  CC    0.020
 ROC  plan-6  O3    0.020
 ROC  plan-6  N3    0.020
 ROC  plan-6  CD    0.020
 ROC  plan-6  HN1   0.020

