# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:06:18 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: tert-butyl [(2R)-1-{[(2S)-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
 G1J  G1J  'tert-butyl [(2R)-1-{[(2S)-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_G1J
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
 G1J  C12  C  CH1   0  -0.518   1.5493   0.5267   0.0416
 G1J  C13  C  CH2   0  -0.481   1.8573   1.7118   0.9598
 G1J  C14  C  CR6   0   0.109   3.2842   2.1673   0.8186
 G1J  C15  C  CR16  0  -0.305   3.7092   2.8194  -0.3380
 G1J  C16  C  CR16  0  -0.243   5.0339   3.2040  -0.4900
 G1J  C17  C  CR16  0  -0.254   5.9554   2.9425   0.5164
 G1J  C18  C  CR16  0  -0.239   5.5426   2.2967   1.6731
 G1J  C19  C  CR16  0  -0.301   4.2171   1.9081   1.8193
 G1J  C20  C  C     0   0.595   2.4433  -0.6544   0.3757
 G1J  C23  C  CH2   0  -0.330   4.0725  -2.2434  -0.5499
 G1J  C24  C  CR6   0  -0.007   5.5293  -1.8801  -0.6922
 G1J  C25  C  CR16  0  -0.088   6.0051  -0.5837  -0.5336
 G1J  C29  C  CR16  0  -0.181   6.4619  -2.8731  -0.9742
 G1J  C30  C  CH2   0  -0.506  -3.3080   2.0773  -1.3149
 G1J  C32  C  CR16  0  -0.292  -5.2835   2.7545   0.0839
 G1J  C33  C  CR16  0  -0.242  -6.6303   2.6927   0.4090
 G1J  C34  C  CR16  0  -0.269  -7.4968   1.9201  -0.3545
 G1J  C35  C  CR16  0  -0.232  -7.0059   1.2185  -1.4462
 G1J  C01  C  CH3   0  -0.665  -6.6437  -1.9830   0.7369
 G1J  C02  C  CT    0   0.191  -5.3476  -2.7585   0.5360
 G1J  C03  C  CH3   0  -0.671  -4.7809  -3.2766   1.8533
 G1J  C04  C  CH3   0  -0.658  -5.5843  -3.9283  -0.4130
 G1J  C06  C  C     0   0.775  -3.8820  -0.8177   0.3192
 G1J  C09  C  CH1   0  -0.090  -2.5263   1.0855  -0.4375
 G1J  C27  C  CR16  0  -0.078   8.1642  -1.2117  -0.8970
 G1J  C28  C  CR16  0  -0.320   7.8009  -2.5393  -1.0760
 G1J  C31  C  CR6   0   0.139  -4.7781   2.0517  -1.0076
 G1J  C36  C  CR16  0  -0.312  -5.6566   1.2854  -1.7683
 G1J  N08  N  NH1   0  -0.653  -3.0347  -0.2578  -0.5782
 G1J  N22  N  NH1   0  -0.632   3.1752  -1.1217  -0.6476
 G1J  N26  N  N     0  -0.393   7.2885  -0.2519  -0.6336
 G1J  O05  O  O2    0  -0.504  -4.3751  -1.9521  -0.1767
 G1J  O07  O  O     0  -0.507  -4.1184  -0.3615   1.4171
 G1J  O21  O  O     0  -0.478   2.4615  -1.1230   1.5029
 G1J  S11  S  S2    0   0.024  -0.1592  -0.0799   0.2517
 G1J  H1   H  HCH1  0   0.298   1.6726   0.8196  -1.0046
 G1J  H2   H  HCH2  0   0.267   1.1743   2.5292   0.7165
 G1J  H3   H  HCH2  0   0.261   1.6521   1.4242   1.9912
 G1J  H4   H  HCR6  0   0.249   2.9957   3.0296  -1.1272
 G1J  H5   H  HCR6  0   0.253   5.3478   3.7084  -1.3949
 G1J  H6   H  HCR6  0   0.250   6.9897   3.2369   0.3968
 G1J  H7   H  HCR6  0   0.253   6.2548   2.0876   2.4608
 G1J  H8   H  HCR6  0   0.248   3.9006   1.3975   2.7210
 G1J  H9   H  HCH2  0   0.274   3.8100  -2.9805  -1.3121
 G1J  H10  H  HCH2  0   0.277   3.9091  -2.7245   0.4145
 G1J  H11  H  HCR6  0   0.260   5.3213   0.2302  -0.3193
 G1J  H12  H  HCR6  0   0.268   6.1416  -3.8990  -1.1159
 G1J  H13  H  HCH2  0   0.256  -2.9036   3.0787  -1.1491
 G1J  H14  H  HCH2  0   0.249  -3.1375   1.8334  -2.3672
 G1J  H15  H  HCR6  0   0.242  -4.6129   3.3564   0.6866
 G1J  H16  H  HCR6  0   0.250  -7.0052   3.2473   1.2600
 G1J  H17  H  HCR6  0   0.250  -8.5481   1.8696  -0.1015
 G1J  H18  H  HCR6  0   0.249  -7.6727   0.6147  -2.0485
 G1J  H19  H  HCH3  0   0.236  -7.0119  -1.5862  -0.2101
 G1J  H20  H  HCH3  0   0.230  -7.4045  -2.6527   1.1404
 G1J  H21  H  HCH3  0   0.244  -6.5270  -1.1529   1.4299
 G1J  H22  H  HCH3  0   0.232  -5.4410  -4.0506   2.2468
 G1J  H23  H  HCH3  0   0.234  -3.7982  -3.7278   1.7047
 G1J  H24  H  HCH3  0   0.245  -4.6945  -2.4985   2.6075
 G1J  H25  H  HCH3  0   0.236  -5.9629  -3.5887  -1.3782
 G1J  H26  H  HCH3  0   0.236  -4.6663  -4.4938  -0.5820
 G1J  H27  H  HCH3  0   0.229  -6.3208  -4.6079   0.0148
 G1J  H28  H  HCH1  0   0.271  -2.6485   1.3695   0.6083
 G1J  H29  H  HCH2  0   0.273  -0.8690   0.9166  -1.8310
 G1J  H30  H  HCH2  0   0.278  -0.6625   2.1343  -0.5672
 G1J  H31  H  HCR6  0   0.261   9.2047  -0.9148  -0.9729
 G1J  H32  H  HCR6  0   0.270   8.5502  -3.2879  -1.2941
 G1J  H33  H  HCR6  0   0.243  -5.2855   0.7389  -2.6275
 G1J  H34  H  HNH1  0   0.390  -2.9800  -0.6772  -1.4943
 G1J  H35  H  HNH1  0   0.409   3.0814  -0.6805  -1.5483
 G1J  C10  C  CH2   0  -0.551  -1.0415   1.1322  -0.7740

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
 G1J  C04  C02  single    1.525  0.020  1.525
 G1J  C35  C36  aromatic  1.389  0.020  1.389
 G1J  C35  C34  aromatic  1.388  0.020  1.388
 G1J  C36  C31  aromatic  1.392  0.020  1.392
 G1J  C34  C33  aromatic  1.389  0.020  1.389
 G1J  C03  C02  single    1.525  0.020  1.525
 G1J  C02  C01  single    1.524  0.020  1.524
 G1J  C02  O05  single    1.451  0.020  1.451
 G1J  C27  C28  aromatic  1.388  0.020  1.388
 G1J  C27  N26  aromatic  1.326  0.020  1.326
 G1J  C28  C29  aromatic  1.384  0.020  1.384
 G1J  O05  C06  single    1.333  0.020  1.333
 G1J  C31  C32  aromatic  1.393  0.020  1.393
 G1J  C31  C30  single    1.502  0.020  1.502
 G1J  C33  C32  aromatic  1.387  0.020  1.387
 G1J  N26  C25  aromatic  1.329  0.020  1.329
 G1J  C29  C24  aromatic  1.391  0.020  1.391
 G1J  N08  C06  single    1.355  0.020  1.355
 G1J  N08  C09  single    1.443  0.020  1.443
 G1J  C30  C09  single    1.538  0.020  1.538
 G1J  C06  O07  double    1.212  0.020  1.212
 G1J  C09  C10  single    1.523  0.020  1.523
 G1J  C25  C24  aromatic  1.390  0.020  1.390
 G1J  C24  C23  single    1.508  0.020  1.508
 G1J  C10  S11  single    1.817  0.020  1.817
 G1J  C23  N22  single    1.440  0.020  1.440
 G1J  N22  C20  single    1.342  0.020  1.342
 G1J  S11  C12  single    1.825  0.020  1.825
 G1J  C19  C18  aromatic  1.389  0.020  1.389
 G1J  C19  C14  aromatic  1.392  0.020  1.392
 G1J  C18  C17  aromatic  1.388  0.020  1.388
 G1J  C20  O21  double    1.221  0.020  1.221
 G1J  C20  C12  single    1.519  0.020  1.519
 G1J  C13  C14  single    1.505  0.020  1.505
 G1J  C13  C12  single    1.530  0.020  1.530
 G1J  C14  C15  aromatic  1.394  0.020  1.394
 G1J  C17  C16  aromatic  1.389  0.020  1.389
 G1J  C15  C16  aromatic  1.388  0.020  1.388
 G1J  C12  H1   single    0.970  0.020  1.090
 G1J  C13  H2   single    0.970  0.020  1.090
 G1J  C13  H3   single    0.970  0.020  1.090
 G1J  C15  H4   single    0.930  0.020  1.080
 G1J  C16  H5   single    0.930  0.020  1.080
 G1J  C17  H6   single    0.930  0.020  1.080
 G1J  C18  H7   single    0.930  0.020  1.080
 G1J  C19  H8   single    0.930  0.020  1.080
 G1J  C23  H9   single    0.970  0.020  1.090
 G1J  C23  H10  single    0.970  0.020  1.090
 G1J  C25  H11  single    0.930  0.020  1.080
 G1J  C29  H12  single    0.930  0.020  1.080
 G1J  C30  H13  single    0.970  0.020  1.090
 G1J  C30  H14  single    0.970  0.020  1.090
 G1J  C32  H15  single    0.930  0.020  1.080
 G1J  C33  H16  single    0.930  0.020  1.080
 G1J  C34  H17  single    0.930  0.020  1.080
 G1J  C35  H18  single    0.930  0.020  1.080
 G1J  C01  H19  single    0.970  0.020  1.090
 G1J  C01  H20  single    0.970  0.020  1.090
 G1J  C01  H21  single    0.970  0.020  1.090
 G1J  C03  H22  single    0.970  0.020  1.090
 G1J  C03  H23  single    0.970  0.020  1.090
 G1J  C03  H24  single    0.970  0.020  1.090
 G1J  C04  H25  single    0.970  0.020  1.090
 G1J  C04  H26  single    0.970  0.020  1.090
 G1J  C04  H27  single    0.970  0.020  1.090
 G1J  C09  H28  single    0.970  0.020  1.090
 G1J  C10  H29  single    0.970  0.020  1.090
 G1J  C10  H30  single    0.970  0.020  1.090
 G1J  C27  H31  single    0.930  0.020  1.080
 G1J  C28  H32  single    0.930  0.020  1.080
 G1J  C36  H33  single    0.930  0.020  1.080
 G1J  N08  H34  single    0.860  0.020  1.020
 G1J  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
 G1J  H1   C12  S11  107.74  3.000
 G1J  H1   C12  C20  110.64  3.000
 G1J  S11  C12  C20  105.50  3.000
 G1J  H1   C12  C13  110.12  3.000
 G1J  C20  C12  C13  110.60  3.000
 G1J  S11  C12  C13  112.13  3.000
 G1J  H3   C13  H2   106.88  3.000
 G1J  H3   C13  C14  110.31  3.000
 G1J  H2   C13  C14  110.21  3.000
 G1J  H3   C13  C12  108.99  3.000
 G1J  H2   C13  C12  108.66  3.000
 G1J  C14  C13  C12  111.65  3.000
 G1J  C19  C14  C15  118.63  3.000
 G1J  C15  C14  C13  120.57  3.000
 G1J  C19  C14  C13  120.77  3.000
 G1J  H4   C15  C16  119.64  3.000
 G1J  H4   C15  C14  119.59  3.000
 G1J  C16  C15  C14  120.76  3.000
 G1J  H5   C16  C17  120.06  3.000
 G1J  H5   C16  C15  119.83  3.000
 G1J  C17  C16  C15  120.11  3.000
 G1J  H6   C17  C18  120.21  3.000
 G1J  H6   C17  C16  120.18  3.000
 G1J  C18  C17  C16  119.61  3.000
 G1J  H7   C18  C19  119.82  3.000
 G1J  H7   C18  C17  120.05  3.000
 G1J  C19  C18  C17  120.12  3.000
 G1J  H8   C19  C18  119.87  3.000
 G1J  H8   C19  C14  119.35  3.000
 G1J  C18  C19  C14  120.77  3.000
 G1J  O21  C20  N22  124.21  3.000
 G1J  O21  C20  C12  120.70  3.000
 G1J  N22  C20  C12  115.10  3.000
 G1J  H10  C23  H9   106.47  3.000
 G1J  H10  C23  N22  108.08  3.000
 G1J  H9   C23  N22  109.19  3.000
 G1J  H10  C23  C24  109.55  3.000
 G1J  H9   C23  C24  109.20  3.000
 G1J  N22  C23  C24  114.07  3.000
 G1J  C29  C24  C25  117.35  3.000
 G1J  C25  C24  C23  122.99  3.000
 G1J  C29  C24  C23  119.65  3.000
 G1J  H11  C25  N26  115.87  3.000
 G1J  H11  C25  C24  120.44  3.000
 G1J  N26  C25  C24  123.69  3.000
 G1J  H12  C29  C28  120.31  3.000
 G1J  H12  C29  C24  120.26  3.000
 G1J  C28  C29  C24  119.43  3.000
 G1J  H14  C30  H13  107.02  3.000
 G1J  H14  C30  C31  110.22  3.000
 G1J  H13  C30  C31  110.30  3.000
 G1J  H14  C30  C09  109.03  3.000
 G1J  H13  C30  C09  108.44  3.000
 G1J  C31  C30  C09  111.71  3.000
 G1J  H15  C32  C31  119.43  3.000
 G1J  H15  C32  C33  119.67  3.000
 G1J  C31  C32  C33  120.90  3.000
 G1J  H16  C33  C34  120.05  3.000
 G1J  H16  C33  C32  119.85  3.000
 G1J  C34  C33  C32  120.10  3.000
 G1J  H17  C34  C35  120.26  3.000
 G1J  H17  C34  C33  120.21  3.000
 G1J  C35  C34  C33  119.53  3.000
 G1J  H18  C35  C36  119.75  3.000
 G1J  H18  C35  C34  120.13  3.000
 G1J  C36  C35  C34  120.12  3.000
 G1J  H21  C01  H20  107.92  3.000
 G1J  H21  C01  H19  108.16  3.000
 G1J  H20  C01  H19  108.00  3.000
 G1J  H21  C01  C02  112.41  3.000
 G1J  H20  C01  C02  109.24  3.000
 G1J  H19  C01  C02  110.97  3.000
 G1J  O05  C02  C04  102.99  3.000
 G1J  O05  C02  C03  111.36  3.000
 G1J  C04  C02  C03  109.56  3.000
 G1J  O05  C02  C01  110.61  3.000
 G1J  C03  C02  C01  112.04  3.000
 G1J  C04  C02  C01  109.91  3.000
 G1J  H24  C03  H23  108.60  3.000
 G1J  H24  C03  H22  107.80  3.000
 G1J  H23  C03  H22  107.50  3.000
 G1J  H24  C03  C02  112.68  3.000
 G1J  H23  C03  C02  110.94  3.000
 G1J  H22  C03  C02  109.14  3.000
 G1J  H27  C04  H26  107.83  3.000
 G1J  H27  C04  H25  107.87  3.000
 G1J  H26  C04  H25  108.44  3.000
 G1J  H27  C04  C02  109.82  3.000
 G1J  H26  C04  C02  111.30  3.000
 G1J  H25  C04  C02  111.45  3.000
 G1J  O07  C06  O05  125.82  3.000
 G1J  O07  C06  N08  124.49  3.000
 G1J  O05  C06  N08  109.67  3.000
 G1J  H28  C09  N08  107.24  3.000
 G1J  H28  C09  C10  108.25  3.000
 G1J  N08  C09  C10  110.51  3.000
 G1J  H28  C09  C30  108.80  3.000
 G1J  C10  C09  C30  110.47  3.000
 G1J  N08  C09  C30  111.44  3.000
 G1J  H31  C27  N26  116.71  3.000
 G1J  H31  C27  C28  120.26  3.000
 G1J  N26  C27  C28  123.03  3.000
 G1J  H32  C28  C27  120.45  3.000
 G1J  H32  C28  C29  121.22  3.000
 G1J  C27  C28  C29  118.33  3.000
 G1J  C36  C31  C32  118.48  3.000
 G1J  C32  C31  C30  120.45  3.000
 G1J  C36  C31  C30  121.02  3.000
 G1J  H33  C36  C31  119.65  3.000
 G1J  H33  C36  C35  119.48  3.000
 G1J  C31  C36  C35  120.86  3.000
 G1J  H34  N08  C09  117.15  3.000
 G1J  H34  N08  C06  117.61  3.000
 G1J  C09  N08  C06  122.70  3.000
 G1J  H35  N22  C23  117.38  3.000
 G1J  H35  N22  C20  118.58  3.000
 G1J  C23  N22  C20  124.02  3.000
 G1J  C27  N26  C25  118.17  3.000
 G1J  C06  O05  C02  122.58  3.000
 G1J  C10  S11  C12   99.67  3.000
 G1J  H30  C10  H29  108.05  3.000
 G1J  H30  C10  S11  109.70  3.000
 G1J  H29  C10  S11  109.75  3.000
 G1J  H30  C10  C09  108.96  3.000
 G1J  H29  C10  C09  111.20  3.000
 G1J  S11  C10  C09  109.17  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
 G1J  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 G1J  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 G1J  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 G1J  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 G1J  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 G1J  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 G1J  CONST_07  C27  C28  C29  C24     0.00   0.0  0
 G1J  CONST_08  C27  N26  C25  C24     0.00   0.0  0
 G1J  CONST_09  C28  C27  N26  C25     0.00   0.0  0
 G1J  CONST_10  C28  C29  C24  C25     0.00   0.0  0
 G1J  CONST_11  N26  C27  C28  C29     0.00   0.0  0
 G1J  CONST_12  N26  C25  C24  C29     0.00   0.0  0
 G1J  CONST_13  C35  C36  C31  C32     0.00   0.0  0
 G1J  CONST_14  C35  C34  C33  C32     0.00   0.0  0
 G1J  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 G1J  CONST_16  C36  C31  C32  C33     0.00   0.0  0
 G1J  CONST_17  C31  C36  C35  C34     0.00   0.0  0
 G1J  CONST_18  C31  C32  C33  C34     0.00   0.0  0
 G1J  CONST_19  C18  C19  C14  C13   180.00   0.0  0
 G1J  CONST_20  C16  C15  C14  C13   180.00   0.0  0
 G1J  CONST_21  C28  C29  C24  C23   180.00   0.0  0
 G1J  CONST_22  N26  C25  C24  C23   180.00   0.0  0
 G1J  CONST_23  C35  C36  C31  C30   180.00   0.0  0
 G1J  CONST_24  C33  C32  C31  C30   180.00   0.0  0
 G1J  CONST_25  H7   C18  C19  C14   180.00   0.0  0
 G1J  CONST_26  H5   C16  C15  C14   180.00   0.0  0
 G1J  CONST_27  H8   C19  C14  C15   180.00   0.0  0
 G1J  CONST_28  H6   C17  C16  C15   180.00   0.0  0
 G1J  CONST_29  H4   C15  C16  C17   180.00   0.0  0
 G1J  CONST_30  H32  C28  C29  C24   180.00   0.0  0
 G1J  CONST_31  H31  C27  N26  C25   180.00   0.0  0
 G1J  CONST_32  H12  C29  C24  C25   180.00   0.0  0
 G1J  CONST_33  H11  C25  C24  C29   180.00   0.0  0
 G1J  CONST_34  H33  C36  C31  C32   180.00   0.0  0
 G1J  CONST_35  H17  C34  C33  C32   180.00   0.0  0
 G1J  CONST_36  H18  C35  C34  C33   180.00   0.0  0
 G1J  CONST_37  H15  C32  C33  C34   180.00   0.0  0
 G1J  CONST_38  H16  C33  C34  C35   180.00   0.0  0
 G1J  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 G1J  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 G1J  CONST_41  H35  N22  C20  C12     0.00   0.0  0
 G1J  Var_01    C19  C14  C13  C12  -106.97  30.0  2
 G1J  Var_02    N22  C23  C24  C25    18.15  30.0  2
 G1J  Var_03    C09  C30  C31  C32    81.04  30.0  2
 G1J  Var_04    C24  C23  N22  C20  -112.26  30.0  1
 G1J  Var_05    C09  C10  S11  C12  -163.54  30.0  1
 G1J  Var_06    N08  C06  O05  C02  -177.90  30.0  3
 G1J  Var_07    O05  C06  N08  C09   168.73  30.0  2
 G1J  Var_08    H25  C04  C02  C01    58.17  30.0  3
 G1J  Var_09    H22  C03  C02  C01    68.27  30.0  3
 G1J  Var_10    H19  C01  C02  C03   177.69  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
 G1J  chir_01  C12  S11  C20  C13  positiv
 G1J  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
 G1J  plan-1  C13  0.020
 G1J  plan-1  C14  0.020
 G1J  plan-1  C15  0.020
 G1J  plan-1  C16  0.020
 G1J  plan-1  C17  0.020
 G1J  plan-1  C18  0.020
 G1J  plan-1  C19  0.020
 G1J  plan-1  H4   0.020
 G1J  plan-1  H5   0.020
 G1J  plan-1  H6   0.020
 G1J  plan-1  H7   0.020
 G1J  plan-1  H8   0.020
 G1J  plan-2  C30  0.020
 G1J  plan-2  C32  0.020
 G1J  plan-2  C33  0.020
 G1J  plan-2  C34  0.020
 G1J  plan-2  C35  0.020
 G1J  plan-2  C31  0.020
 G1J  plan-2  C36  0.020
 G1J  plan-2  H15  0.020
 G1J  plan-2  H16  0.020
 G1J  plan-2  H17  0.020
 G1J  plan-2  H18  0.020
 G1J  plan-2  H33  0.020
 G1J  plan-3  C23  0.020
 G1J  plan-3  C24  0.020
 G1J  plan-3  C25  0.020
 G1J  plan-3  C29  0.020
 G1J  plan-3  C27  0.020
 G1J  plan-3  C28  0.020
 G1J  plan-3  N26  0.020
 G1J  plan-3  H11  0.020
 G1J  plan-3  H12  0.020
 G1J  plan-3  H31  0.020
 G1J  plan-3  H32  0.020
 G1J  plan-4  C12  0.020
 G1J  plan-4  C20  0.020
 G1J  plan-4  C23  0.020
 G1J  plan-4  N22  0.020
 G1J  plan-4  O21  0.020
 G1J  plan-4  H35  0.020
 G1J  plan-5  C06  0.020
 G1J  plan-5  N08  0.020
 G1J  plan-5  O05  0.020
 G1J  plan-5  O07  0.020

