# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:36:31 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
#
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
 G0D  G0D  'tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  71  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0D
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
 G0D  C10  C  CH2   0  -0.553  -1.0012   1.3161  -0.2150
 G0D  C12  C  CH1   0  -0.518   1.5828   0.3208  -0.5110
 G0D  C13  C  CH2   0  -0.479   1.9380   0.9303  -1.8702
 G0D  C14  C  CR6   0   0.113   3.3817   1.3497  -1.9473
 G0D  C15  C  CR16  0  -0.303   4.2804   0.6551  -2.7526
 G0D  C16  C  CR16  0  -0.248   5.6149   1.0366  -2.8243
 G0D  C17  C  CR16  0  -0.268   6.0716   2.1148  -2.0791
 G0D  C18  C  CR16  0  -0.235   5.1862   2.8081  -1.2625
 G0D  C19  C  CR16  0  -0.306   3.8531   2.4284  -1.1998
 G0D  C20  C  C     0   0.596   2.4437  -0.9006  -0.2396
 G0D  C23  C  CH2   0  -0.349   4.0920  -1.8645   1.3156
 G0D  C24  C  CR6   0   0.004   5.5094  -1.3693   1.4264
 G0D  C25  C  CR16  0  -0.106   6.3146  -1.7662   2.4879
 G0D  N26  N  N     0  -0.400   7.5817  -1.3997   2.6372
 G0D  C01  C  CH3   0  -0.666  -6.7309  -1.9090  -0.1076
 G0D  C02  C  CT    0   0.192  -5.5684  -2.4319  -0.9418
 G0D  C03  C  CH3   0  -0.672  -4.9575  -3.6946  -0.3453
 G0D  C04  C  CH3   0  -0.660  -6.0354  -2.7179  -2.3643
 G0D  C06  C  C     0   0.774  -3.8999  -0.8511  -0.1134
 G0D  C09  C  CH1   0  -0.086  -2.4087   1.0558   0.3058
 G0D  C27  C  CR16  0  -0.071   8.1078  -0.5998   1.7179
 G0D  C28  C  CR16  0  -0.320   7.3929  -0.1330   0.6242
 G0D  C29  C  CR16  0  -0.170   6.0725  -0.5237   0.4783
 G0D  C30  C  CH2   0  -0.507  -3.1639   2.3850   0.4728
 G0D  C31  C  CR6   0   0.143  -4.5643   2.1828   0.9744
 G0D  C32  C  CR16  0  -0.312  -5.6341   2.0892   0.0885
 G0D  C33  C  CR16  0  -0.230  -6.9226   1.8541   0.5499
 G0D  C34  C  CR16  0  -0.269  -7.1604   1.7103   1.9094
 G0D  C35  C  CR16  0  -0.242  -6.1011   1.8068   2.8033
 G0D  C36  C  CR16  0  -0.296  -4.8154   2.0389   2.3368
 G0D  N08  N  NH1   0  -0.655  -3.1077   0.1485  -0.5724
 G0D  N22  N  NH1   0  -0.624   3.1857  -0.8324   0.8754
 G0D  O05  O  O2    0  -0.505  -4.5713  -1.3934  -1.1289
 G0D  O07  O  O     0  -0.507  -3.9501  -1.2114   1.0428
 G0D  O21  O  O     0  -0.480   2.4367  -1.8518  -1.0055
 G0D  S11  S  S2    0   0.024  -0.1429  -0.2670  -0.4559
 G0D  H1   H  HCH2  0   0.268  -1.0345   1.8741  -1.1537
 G0D  H2   H  HCH2  0   0.282  -0.4509   1.9155   0.5123
 G0D  H3   H  HCH1  0   0.295   1.7067   1.0652   0.2801
 G0D  H4   H  HCH2  0   0.259   1.7185   0.2016  -2.6514
 G0D  H5   H  HCH2  0   0.272   1.2895   1.7914  -2.0459
 G0D  H6   H  HCR6  0   0.250   3.9310  -0.1913  -3.3318
 G0D  H7   H  HCR6  0   0.257   6.2975   0.4873  -3.4599
 G0D  H8   H  HCR6  0   0.256   7.1109   2.4124  -2.1321
 G0D  H9   H  HCR6  0   0.256   5.5340   3.6501  -0.6779
 G0D  H10  H  HCR6  0   0.250   3.1698   2.9830  -0.5667
 G0D  H11  H  HCH2  0   0.277   4.0393  -2.6866   0.6015
 G0D  H12  H  HCH2  0   0.271   3.7632  -2.2614   2.2790
 G0D  H13  H  HCR6  0   0.259   5.9057  -2.4114   3.2603
 G0D  H14  H  HCH3  0   0.233  -7.1559  -1.0093  -0.5547
 G0D  H15  H  HCH3  0   0.231  -7.5162  -2.6651  -0.0666
 G0D  H16  H  HCH3  0   0.247  -6.4366  -1.6727   0.9126
 G0D  H17  H  HCH3  0   0.232  -5.6916  -4.5001  -0.3924
 G0D  H18  H  HCH3  0   0.233  -4.0841  -4.0123  -0.9175
 G0D  H19  H  HCH3  0   0.247  -4.6666  -3.5703   0.6944
 G0D  H20  H  HCH3  0   0.236  -6.4390  -1.8225  -2.8393
 G0D  H21  H  HCH3  0   0.236  -5.2178  -3.0963  -2.9803
 G0D  H22  H  HCH3  0   0.230  -6.8213  -3.4725  -2.3524
 G0D  H23  H  HCH1  0   0.270  -2.3330   0.5700   1.2790
 G0D  H24  H  HCR6  0   0.264   9.1431  -0.3105   1.8597
 G0D  H25  H  HCR6  0   0.265   7.8625   0.5239  -0.0953
 G0D  H26  H  HCR6  0   0.278   5.4900  -0.1649  -0.3618
 G0D  H27  H  HCH2  0   0.256  -2.6002   3.0153   1.1653
 G0D  H28  H  HCH2  0   0.249  -3.1797   2.9082  -0.4878
 G0D  H29  H  HCR6  0   0.243  -5.4612   2.2067  -0.9748
 G0D  H30  H  HCR6  0   0.249  -7.7404   1.7840  -0.1559
 G0D  H31  H  HCR6  0   0.249  -8.1643   1.5281   2.2711
 G0D  H32  H  HCR6  0   0.250  -6.2769   1.7025   3.8666
 G0D  H33  H  HCR6  0   0.242  -3.9941   2.1079   3.0410
 G0D  H34  H  HNH1  0   0.390  -3.2242   0.4321  -1.5339
 G0D  H35  H  HNH1  0   0.408   3.1057  -0.0150   1.4590

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
 G0D  C04  C02  single    1.524  0.020  1.524
 G0D  C33  C32  aromatic  1.389  0.020  1.389
 G0D  C33  C34  aromatic  1.388  0.020  1.388
 G0D  C02  C01  single    1.523  0.020  1.523
 G0D  C02  O05  single    1.452  0.020  1.452
 G0D  C02  C03  single    1.524  0.020  1.524
 G0D  C32  C31  aromatic  1.392  0.020  1.392
 G0D  O05  C06  single    1.333  0.020  1.333
 G0D  C27  C28  aromatic  1.387  0.020  1.387
 G0D  C27  N26  aromatic  1.327  0.020  1.327
 G0D  C28  C29  aromatic  1.385  0.020  1.385
 G0D  C34  C35  aromatic  1.389  0.020  1.389
 G0D  N26  C25  aromatic  1.327  0.020  1.327
 G0D  N08  C06  single    1.355  0.020  1.355
 G0D  N08  C09  single    1.443  0.020  1.443
 G0D  C06  O07  double    1.212  0.020  1.212
 G0D  C31  C30  single    1.501  0.020  1.501
 G0D  C31  C36  aromatic  1.393  0.020  1.393
 G0D  C29  C24  aromatic  1.390  0.020  1.390
 G0D  C30  C09  single    1.538  0.020  1.538
 G0D  C35  C36  aromatic  1.387  0.020  1.387
 G0D  C09  C10  single    1.523  0.020  1.523
 G0D  C25  C24  aromatic  1.390  0.020  1.390
 G0D  C24  C23  single    1.506  0.020  1.506
 G0D  C10  S11  single    1.817  0.020  1.817
 G0D  C23  N22  single    1.442  0.020  1.442
 G0D  N22  C20  single    1.341  0.020  1.341
 G0D  S11  C12  single    1.824  0.020  1.824
 G0D  C20  C12  single    1.519  0.020  1.519
 G0D  C20  O21  double    1.221  0.020  1.221
 G0D  C12  C13  single    1.531  0.020  1.531
 G0D  C18  C19  aromatic  1.387  0.020  1.387
 G0D  C18  C17  aromatic  1.390  0.020  1.390
 G0D  C19  C14  aromatic  1.394  0.020  1.394
 G0D  C17  C16  aromatic  1.388  0.020  1.388
 G0D  C14  C13  single    1.505  0.020  1.505
 G0D  C14  C15  aromatic  1.392  0.020  1.392
 G0D  C16  C15  aromatic  1.390  0.020  1.390
 G0D  C10  H1   single    0.970  0.020  1.090
 G0D  C10  H2   single    0.970  0.020  1.090
 G0D  C12  H3   single    0.970  0.020  1.090
 G0D  C13  H4   single    0.970  0.020  1.090
 G0D  C13  H5   single    0.970  0.020  1.090
 G0D  C15  H6   single    0.930  0.020  1.080
 G0D  C16  H7   single    0.930  0.020  1.080
 G0D  C17  H8   single    0.930  0.020  1.080
 G0D  C18  H9   single    0.930  0.020  1.080
 G0D  C19  H10  single    0.930  0.020  1.080
 G0D  C23  H11  single    0.970  0.020  1.090
 G0D  C23  H12  single    0.970  0.020  1.090
 G0D  C25  H13  single    0.930  0.020  1.080
 G0D  C01  H14  single    0.970  0.020  1.090
 G0D  C01  H15  single    0.970  0.020  1.090
 G0D  C01  H16  single    0.970  0.020  1.090
 G0D  C03  H17  single    0.970  0.020  1.090
 G0D  C03  H18  single    0.970  0.020  1.090
 G0D  C03  H19  single    0.970  0.020  1.090
 G0D  C04  H20  single    0.970  0.020  1.090
 G0D  C04  H21  single    0.970  0.020  1.090
 G0D  C04  H22  single    0.970  0.020  1.090
 G0D  C09  H23  single    0.970  0.020  1.090
 G0D  C27  H24  single    0.930  0.020  1.080
 G0D  C28  H25  single    0.930  0.020  1.080
 G0D  C29  H26  single    0.930  0.020  1.080
 G0D  C30  H27  single    0.970  0.020  1.090
 G0D  C30  H28  single    0.970  0.020  1.090
 G0D  C32  H29  single    0.930  0.020  1.080
 G0D  C33  H30  single    0.930  0.020  1.080
 G0D  C34  H31  single    0.930  0.020  1.080
 G0D  C35  H32  single    0.930  0.020  1.080
 G0D  C36  H33  single    0.930  0.020  1.080
 G0D  N08  H34  single    0.860  0.020  1.020
 G0D  N22  H35  single    0.860  0.020  1.020

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
 G0D  H2   C10  H1   107.90  3.000
 G0D  H2   C10  S11  109.19  3.000
 G0D  H1   C10  S11  110.21  3.000
 G0D  H2   C10  C09  109.39  3.000
 G0D  H1   C10  C09  110.67  3.000
 G0D  S11  C10  C09  109.45  3.000
 G0D  H3   C12  S11  107.74  3.000
 G0D  H3   C12  C20  110.74  3.000
 G0D  S11  C12  C20  105.77  3.000
 G0D  H3   C12  C13  110.18  3.000
 G0D  C20  C12  C13  110.32  3.000
 G0D  S11  C12  C13  111.99  3.000
 G0D  H5   C13  H4   106.98  3.000
 G0D  H5   C13  C14  109.97  3.000
 G0D  H4   C13  C14  110.02  3.000
 G0D  H5   C13  C12  108.60  3.000
 G0D  H4   C13  C12  108.86  3.000
 G0D  C14  C13  C12  112.26  3.000
 G0D  C19  C14  C15  118.54  3.000
 G0D  C15  C14  C13  120.64  3.000
 G0D  C19  C14  C13  120.81  3.000
 G0D  H6   C15  C16  119.77  3.000
 G0D  H6   C15  C14  119.39  3.000
 G0D  C16  C15  C14  120.84  3.000
 G0D  H7   C16  C17  120.13  3.000
 G0D  H7   C16  C15  119.76  3.000
 G0D  C17  C16  C15  120.10  3.000
 G0D  H8   C17  C18  120.22  3.000
 G0D  H8   C17  C16  120.22  3.000
 G0D  C18  C17  C16  119.56  3.000
 G0D  H9   C18  C19  119.82  3.000
 G0D  H9   C18  C17  120.04  3.000
 G0D  C19  C18  C17  120.14  3.000
 G0D  H10  C19  C18  119.47  3.000
 G0D  H10  C19  C14  119.72  3.000
 G0D  C18  C19  C14  120.82  3.000
 G0D  O21  C20  N22  124.34  3.000
 G0D  O21  C20  C12  120.74  3.000
 G0D  N22  C20  C12  114.92  3.000
 G0D  H12  C23  H11  106.81  3.000
 G0D  H12  C23  N22  109.87  3.000
 G0D  H11  C23  N22  108.02  3.000
 G0D  H12  C23  C24  109.75  3.000
 G0D  H11  C23  C24  109.98  3.000
 G0D  N22  C23  C24  112.25  3.000
 G0D  C29  C24  C25  117.38  3.000
 G0D  C25  C24  C23  120.51  3.000
 G0D  C29  C24  C23  122.10  3.000
 G0D  H13  C25  N26  116.31  3.000
 G0D  H13  C25  C24  119.63  3.000
 G0D  N26  C25  C24  124.05  3.000
 G0D  C27  N26  C25  117.83  3.000
 G0D  H16  C01  H15  108.07  3.000
 G0D  H16  C01  H14  108.10  3.000
 G0D  H15  C01  H14  107.85  3.000
 G0D  H16  C01  C02  112.44  3.000
 G0D  H15  C01  C02  109.39  3.000
 G0D  H14  C01  C02  110.85  3.000
 G0D  O05  C02  C04  102.97  3.000
 G0D  O05  C02  C03  111.58  3.000
 G0D  C04  C02  C03  109.42  3.000
 G0D  C03  C02  C01  112.08  3.000
 G0D  O05  C02  C01  110.44  3.000
 G0D  C04  C02  C01  109.98  3.000
 G0D  H19  C03  H18  108.70  3.000
 G0D  H19  C03  H17  107.81  3.000
 G0D  H18  C03  H17  107.52  3.000
 G0D  H19  C03  C02  112.76  3.000
 G0D  H18  C03  C02  110.90  3.000
 G0D  H17  C03  C02  108.97  3.000
 G0D  H22  C04  H21  107.84  3.000
 G0D  H22  C04  H20  107.84  3.000
 G0D  H21  C04  H20  108.42  3.000
 G0D  H22  C04  C02  109.92  3.000
 G0D  H21  C04  C02  111.24  3.000
 G0D  H20  C04  C02  111.45  3.000
 G0D  O07  C06  O05  125.81  3.000
 G0D  O07  C06  N08  124.50  3.000
 G0D  O05  C06  N08  109.67  3.000
 G0D  H23  C09  N08  107.25  3.000
 G0D  H23  C09  C30  108.81  3.000
 G0D  N08  C09  C30  111.82  3.000
 G0D  H23  C09  C10  108.49  3.000
 G0D  C30  C09  C10  110.07  3.000
 G0D  N08  C09  C10  110.30  3.000
 G0D  H24  C27  C28  120.34  3.000
 G0D  H24  C27  N26  116.66  3.000
 G0D  C28  C27  N26  122.99  3.000
 G0D  H25  C28  C29  121.02  3.000
 G0D  H25  C28  C27  120.33  3.000
 G0D  C29  C28  C27  118.65  3.000
 G0D  H26  C29  C28  120.06  3.000
 G0D  H26  C29  C24  120.85  3.000
 G0D  C28  C29  C24  119.09  3.000
 G0D  H28  C30  H27  106.74  3.000
 G0D  H28  C30  C31  110.15  3.000
 G0D  H27  C30  C31  110.31  3.000
 G0D  H28  C30  C09  108.97  3.000
 G0D  H27  C30  C09  108.30  3.000
 G0D  C31  C30  C09  112.21  3.000
 G0D  C36  C31  C32  118.48  3.000
 G0D  C36  C31  C30  120.60  3.000
 G0D  C32  C31  C30  120.89  3.000
 G0D  H29  C32  C33  119.50  3.000
 G0D  H29  C32  C31  119.63  3.000
 G0D  C33  C32  C31  120.87  3.000
 G0D  H30  C33  C34  120.18  3.000
 G0D  H30  C33  C32  119.69  3.000
 G0D  C34  C33  C32  120.13  3.000
 G0D  H31  C34  C35  120.25  3.000
 G0D  H31  C34  C33  120.24  3.000
 G0D  C35  C34  C33  119.51  3.000
 G0D  H32  C35  C36  119.79  3.000
 G0D  H32  C35  C34  120.09  3.000
 G0D  C36  C35  C34  120.12  3.000
 G0D  H33  C36  C35  119.62  3.000
 G0D  H33  C36  C31  119.49  3.000
 G0D  C35  C36  C31  120.89  3.000
 G0D  H34  N08  C09  117.32  3.000
 G0D  H34  N08  C06  117.54  3.000
 G0D  C09  N08  C06  122.73  3.000
 G0D  H35  N22  C23  116.98  3.000
 G0D  H35  N22  C20  118.61  3.000
 G0D  C23  N22  C20  124.40  3.000
 G0D  C06  O05  C02  122.61  3.000
 G0D  C12  S11  C10   99.80  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
 G0D  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 G0D  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 G0D  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 G0D  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 G0D  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 G0D  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 G0D  CONST_07  C27  C28  C29  C24     0.00   0.0  0
 G0D  CONST_08  C27  N26  C25  C24     0.00   0.0  0
 G0D  CONST_09  C28  C27  N26  C25     0.00   0.0  0
 G0D  CONST_10  C28  C29  C24  C25     0.00   0.0  0
 G0D  CONST_11  C29  C28  C27  N26     0.00   0.0  0
 G0D  CONST_12  C29  C24  C25  N26     0.00   0.0  0
 G0D  CONST_13  C34  C33  C32  C31     0.00   0.0  0
 G0D  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 G0D  CONST_15  C35  C34  C33  C32     0.00   0.0  0
 G0D  CONST_16  C35  C36  C31  C32     0.00   0.0  0
 G0D  CONST_17  C36  C31  C32  C33     0.00   0.0  0
 G0D  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 G0D  CONST_19  C18  C19  C14  C13   180.00   0.0  0
 G0D  CONST_20  C16  C15  C14  C13   180.00   0.0  0
 G0D  CONST_21  C28  C29  C24  C23   180.00   0.0  0
 G0D  CONST_22  N26  C25  C24  C23   180.00   0.0  0
 G0D  CONST_23  C33  C32  C31  C30   180.00   0.0  0
 G0D  CONST_24  C35  C36  C31  C30   180.00   0.0  0
 G0D  CONST_25  H9   C18  C19  C14   180.00   0.0  0
 G0D  CONST_26  H7   C16  C15  C14   180.00   0.0  0
 G0D  CONST_27  H10  C19  C14  C15   180.00   0.0  0
 G0D  CONST_28  H8   C17  C16  C15   180.00   0.0  0
 G0D  CONST_29  H6   C15  C16  C17   180.00   0.0  0
 G0D  CONST_30  H25  C28  C29  C24   180.00   0.0  0
 G0D  CONST_31  H24  C27  N26  C25   180.00   0.0  0
 G0D  CONST_32  H26  C29  C24  C25   180.00   0.0  0
 G0D  CONST_33  H13  C25  N26  C27   180.00   0.0  0
 G0D  CONST_34  H30  C33  C32  C31   180.00   0.0  0
 G0D  CONST_35  H32  C35  C36  C31   180.00   0.0  0
 G0D  CONST_36  H31  C34  C33  C32   180.00   0.0  0
 G0D  CONST_37  H33  C36  C31  C32   180.00   0.0  0
 G0D  CONST_38  H29  C32  C33  C34   180.00   0.0  0
 G0D  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 G0D  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 G0D  CONST_41  H35  N22  C20  C12     0.00   0.0  0
 G0D  Var_01    C19  C14  C13  C12   -69.10  30.0  2
 G0D  Var_02    N22  C23  C24  C25   139.79  30.0  2
 G0D  Var_03    C32  C31  C30  C09   -94.06  30.0  2
 G0D  Var_04    C24  C23  N22  C20   120.26  30.0  2
 G0D  Var_05    C09  C10  S11  C12  -161.87  30.0  1
 G0D  Var_06    N08  C06  O05  C02  -175.87  30.0  3
 G0D  Var_07    O05  C06  N08  C09   170.58  30.0  2
 G0D  Var_08    H20  C04  C02  C01    59.00  30.0  3
 G0D  Var_09    H17  C03  C02  C01    65.84  30.0  3
 G0D  Var_10    H14  C01  C02  C03  -179.70  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
 G0D  chir_01  C12  S11  C20  C13  negativ
 G0D  chir_02  C09  N08  C30  C10  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
 G0D  plan-1  C13  0.020
 G0D  plan-1  C14  0.020
 G0D  plan-1  C15  0.020
 G0D  plan-1  C16  0.020
 G0D  plan-1  C17  0.020
 G0D  plan-1  C18  0.020
 G0D  plan-1  C19  0.020
 G0D  plan-1  H6   0.020
 G0D  plan-1  H7   0.020
 G0D  plan-1  H8   0.020
 G0D  plan-1  H9   0.020
 G0D  plan-1  H10  0.020
 G0D  plan-2  C23  0.020
 G0D  plan-2  C24  0.020
 G0D  plan-2  C25  0.020
 G0D  plan-2  N26  0.020
 G0D  plan-2  C27  0.020
 G0D  plan-2  C28  0.020
 G0D  plan-2  C29  0.020
 G0D  plan-2  H13  0.020
 G0D  plan-2  H24  0.020
 G0D  plan-2  H25  0.020
 G0D  plan-2  H26  0.020
 G0D  plan-3  C30  0.020
 G0D  plan-3  C31  0.020
 G0D  plan-3  C32  0.020
 G0D  plan-3  C33  0.020
 G0D  plan-3  C34  0.020
 G0D  plan-3  C35  0.020
 G0D  plan-3  C36  0.020
 G0D  plan-3  H29  0.020
 G0D  plan-3  H30  0.020
 G0D  plan-3  H31  0.020
 G0D  plan-3  H32  0.020
 G0D  plan-3  H33  0.020
 G0D  plan-4  C12  0.020
 G0D  plan-4  C20  0.020
 G0D  plan-4  C23  0.020
 G0D  plan-4  N22  0.020
 G0D  plan-4  O21  0.020
 G0D  plan-4  H35  0.020
 G0D  plan-5  C06  0.020
 G0D  plan-5  N08  0.020
 G0D  plan-5  O05  0.020
 G0D  plan-5  O07  0.020

