# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 11:19:38 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: "~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1
#
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
 6N5  6N5  "~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide"
  ligand  88  45  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6N5
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
 6N5  C4   C  CR16  0  -0.226   2.6188  -0.2735   3.4132
 6N5  C5   C  CR16  0  -0.312   3.5370  -0.7049   2.4654
 6N5  C6   C  CR6   0   0.157   4.7292  -0.0152   2.2592
 6N5  C7   C  CH2   0  -0.548   5.6894  -0.4262   1.1795
 6N5  C8   C  CH1   0  -0.111   5.3903   0.2950  -0.1439
 6N5  C10  C  CH1   0  -0.309   7.7976   0.0933  -1.0091
 6N5  C24  C  CH1   0  -0.227   1.6253   0.3530  -0.6492
 6N5  C58  C  CR5   0   0.043  -6.0281   0.4842   0.1589
 6N5  C57  C  CR5   0   0.040  -6.9122  -0.5490   0.1487
 6N5  C56  C  C1    0  -0.270  -8.2040  -0.7181  -0.4630
 6N5  C55  C  C1    0  -0.268  -8.8697  -1.8737  -0.3203
 6N5  C54  C  CH2   0  -0.523  -8.3338  -3.0293   0.4577
 6N5  C53  C  C1    0  -0.304  -6.9937  -2.8212   1.0643
 6N5  C52  C  CR5   0   0.153  -6.3412  -1.6595   0.9105
 6N5  C51  C  CR15  0  -0.351  -5.0424  -1.2282   1.3733
 6N5  C50  C  CR5   0  -0.080  -4.8569   0.0420   0.9214
 6N5  O61  O  O     0  -0.493  -3.7844   2.1095   1.3519
 6N5  N28  N  NH1   0  -0.645  -2.5210   0.2353   1.3614
 6N5  C27  C  CH1   0  -0.190  -1.2754   0.8735   1.7250
 6N5  C38  C  CH3   0  -0.654  -1.0288   0.8361   3.2305
 6N5  O39  O  O     0  -0.490  -0.1088  -1.0928   1.0443
 6N5  N25  N  NH1   0  -0.623   0.6767   0.8932   0.2883
 6N5  C40  C  CH2   0  -0.517   1.1972   0.6661  -2.0985
 6N5  C41  C  CR6   0   0.105  -0.2562   0.3413  -2.3033
 6N5  C48  C  CR16  0  -0.293  -1.2103   1.3541  -2.3835
 6N5  C47  C  CR16  0  -0.326  -2.5608   1.0695  -2.4686
 6N5  C44  C  CR6   0   0.374  -3.0005  -0.2540  -2.4676
 6N5  O45  O  O2    0  -0.467  -4.3312  -0.4427  -2.5453
 6N5  C46  C  CH3   0  -0.432  -4.8368  -1.7468  -2.3578
 6N5  C43  C  CR16  0  -0.364  -2.0603  -1.2802  -2.3987
 6N5  C42  C  CR16  0  -0.271  -0.7079  -0.9718  -2.3203
 6N5  N22  N  NH1   0  -0.659   4.0168   0.0451  -0.5378
 6N5  C3   C  CR16  0  -0.277   2.8857   0.8523   4.1797
 6N5  C2   C  CR16  0  -0.241   4.0758   1.5433   3.9902
 6N5  C1   C  CR16  0  -0.299   4.9857   1.1127   3.0352
 6N5  C9   C  CH1   0   0.078   6.3133  -0.1336  -1.2942
 6N5  O21  O  OH1   0  -0.670   5.9782   0.5658  -2.4710
 6N5  C11  C  CH3   0  -0.670   8.1363   1.5470  -0.6904
 6N5  C12  C  CH2   0  -0.124   8.6315  -0.4386  -2.1703
 6N5  O13  O  OH1   0  -0.675   9.9890  -0.4570  -1.7823
 6N5  H1   H  HCR6  0   0.248   1.6930  -0.8178   3.5473
 6N5  H2   H  HCR6  0   0.245   3.3187  -1.5916   1.8815
 6N5  H3   H  HCH2  0   0.264   6.7102  -0.1990   1.4935
 6N5  H4   H  HCH2  0   0.254   5.6444  -1.5076   1.0179
 6N5  H5   H  HCH1  0   0.267   5.4841   1.3715   0.0076
 6N5  H6   H  HCH1  0   0.243   8.0483  -0.5251  -0.1403
 6N5  H7   H  HCH1  0   0.285   1.6295  -0.7288  -0.5133
 6N5  H8   H  HCH3  0   0.239  -6.1743   2.6303   0.1873
 6N5  H9   H  HCH3  0   0.243  -5.3628   1.9770  -1.2223
 6N5  H10  H  HCH3  0   0.234  -7.1112   1.8437  -1.0815
 6N5  H12  H  H     0   0.254  -9.8420  -2.0042  -0.7787
 6N5  H13  H  HCH2  0   0.281  -9.0414  -3.3104   1.2496
 6N5  H14  H  HCH2  0   0.280  -8.2994  -3.9246  -0.1775
 6N5  H15  H  H     0   0.271  -6.5603  -3.6398   1.6280
 6N5  H16  H  HCR5  0   0.258  -4.3789  -1.8111   1.9962
 6N5  H17  H  HNH1  0   0.400  -2.4954  -0.7573   1.1859
 6N5  H18  H  HCH1  0   0.270  -1.3206   1.9122   1.3943
 6N5  H19  H  HCH3  0   0.233  -1.0121  -0.1909   3.5945
 6N5  H20  H  HCH3  0   0.240  -0.0766   1.3061   3.4802
 6N5  H21  H  HCH3  0   0.249  -1.8191   1.3745   3.7523
 6N5  H22  H  HNH1  0   0.401   0.5181   1.8885   0.2656
 6N5  H23  H  HCH2  0   0.261   1.3732   1.7238  -2.3090
 6N5  H24  H  HCH2  0   0.265   1.8340   0.0950  -2.7784
 6N5  H25  H  HCR6  0   0.246  -0.8934   2.3906  -2.3720
 6N5  H26  H  HCR6  0   0.256  -3.2860   1.8722  -2.5225
 6N5  H27  H  HCH3  0   0.227  -4.5193  -2.4280  -3.1524
 6N5  H28  H  HCH3  0   0.225  -4.5348  -2.1617  -1.3923
 6N5  H29  H  HCH3  0   0.255  -5.9208  -1.6679  -2.3764
 6N5  H30  H  HCR6  0   0.272  -2.3597  -2.3199  -2.4053
 6N5  H31  H  HCR6  0   0.247   0.0056  -1.7852  -2.2606
 6N5  H32  H  HNH1  0   0.401   3.7651  -0.9222  -0.6835
 6N5  H33  H  HCR6  0   0.250   2.1731   1.1891   4.9219
 6N5  H34  H  HCR6  0   0.252   4.2948   2.4206   4.5855
 6N5  H35  H  HCR6  0   0.241   5.9095   1.6625   2.8921
 6N5  H36  H  HCH1  0   0.206   6.1685  -1.2179  -1.4424
 6N5  H37  H  HOH1  0   0.446   5.0359   0.4437  -2.6299
 6N5  H38  H  HCH3  0   0.239   9.1968   1.6561  -0.4686
 6N5  H39  H  HCH3  0   0.225   7.9027   2.2036  -1.5295
 6N5  H40  H  HCH3  0   0.226   7.5895   1.9145   0.1790
 6N5  H41  H  HCH2  0   0.194   8.2826  -1.4486  -2.4287
 6N5  H42  H  HCH2  0   0.197   8.4817   0.1910  -3.0555
 6N5  H43  H  HOH1  0   0.453  10.5142  -0.6998  -2.5496
 6N5  C23  C  C     0   0.580   3.0098   0.9244  -0.3682
 6N5  C26  C  C     0   0.583  -0.1741   0.1256   0.9830
 6N5  O49  O  O     0  -0.470   3.1605   2.0953  -0.0699
 6N5  C60  C  C     0   0.527  -3.6839   0.8953   1.2217
 6N5  H11  H  H     0   0.244  -8.6369   0.0914  -1.0391
 6N5  C59  C  CH3   0  -0.744  -6.1787   1.8009  -0.5195

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
 6N5  C10  C9   single    1.528  0.020  1.528
 6N5  C10  C11  single    1.526  0.020  1.526
 6N5  C10  C12  single    1.525  0.020  1.525
 6N5  C9   O21  single    1.409  0.020  1.409
 6N5  C9   C8   single    1.536  0.020  1.536
 6N5  C7   C8   single    1.537  0.020  1.537
 6N5  C7   C6   single    1.502  0.020  1.502
 6N5  C12  O13  single    1.412  0.020  1.412
 6N5  C1   C6   aromatic  1.393  0.020  1.393
 6N5  C1   C2   aromatic  1.388  0.020  1.388
 6N5  C8   N22  single    1.450  0.020  1.450
 6N5  C6   C5   aromatic  1.393  0.020  1.393
 6N5  C2   C3   aromatic  1.389  0.020  1.389
 6N5  C5   C4   aromatic  1.388  0.020  1.388
 6N5  C3   C4   aromatic  1.388  0.020  1.388
 6N5  N22  C23  single    1.348  0.020  1.348
 6N5  C23  O49  double    1.218  0.020  1.218
 6N5  C23  C24  single    1.524  0.020  1.524
 6N5  C40  C24  single    1.543  0.020  1.543
 6N5  C40  C41  single    1.503  0.020  1.503
 6N5  C24  N25  single    1.439  0.020  1.439
 6N5  C42  C41  aromatic  1.389  0.020  1.389
 6N5  C42  C43  aromatic  1.389  0.020  1.389
 6N5  C41  C48  aromatic  1.394  0.020  1.394
 6N5  N25  C26  single    1.340  0.020  1.340
 6N5  C43  C44  aromatic  1.393  0.020  1.393
 6N5  O39  C26  double    1.222  0.020  1.222
 6N5  C26  C27  single    1.524  0.020  1.524
 6N5  C48  C47  aromatic  1.383  0.020  1.383
 6N5  C44  C47  aromatic  1.395  0.020  1.395
 6N5  C44  O45  single    1.346  0.020  1.346
 6N5  C38  C27  single    1.526  0.020  1.526
 6N5  C27  N28  single    1.446  0.020  1.446
 6N5  O45  C46  single    1.411  0.020  1.411
 6N5  N28  C60  single    1.344  0.020  1.344
 6N5  O61  C60  double    1.225  0.020  1.225
 6N5  C60  C50  single    1.481  0.020  1.481
 6N5  C50  C51  double    1.361  0.020  1.361
 6N5  C50  C58  single    1.466  0.020  1.466
 6N5  C51  C52  single    1.445  0.020  1.445
 6N5  C58  C59  single    1.489  0.020  1.489
 6N5  C58  C57  double    1.360  0.020  1.360
 6N5  C52  C57  single    1.463  0.020  1.463
 6N5  C52  C53  double    1.341  0.020  1.341
 6N5  C57  C56  single    1.439  0.020  1.439
 6N5  C53  C54  single    1.486  0.020  1.486
 6N5  C56  C55  double    1.341  0.020  1.341
 6N5  C54  C55  single    1.493  0.020  1.493
 6N5  C4   H1   single    0.930  0.020  1.080
 6N5  C5   H2   single    0.930  0.020  1.080
 6N5  C7   H3   single    0.970  0.020  1.090
 6N5  C7   H4   single    0.970  0.020  1.090
 6N5  C8   H5   single    0.970  0.020  1.090
 6N5  C10  H6   single    0.970  0.020  1.090
 6N5  C24  H7   single    0.970  0.020  1.090
 6N5  C59  H8   single    0.970  0.020  1.090
 6N5  C59  H9   single    0.970  0.020  1.090
 6N5  C59  H10  single    0.970  0.020  1.090
 6N5  C56  H11  single    0.930  0.020  1.080
 6N5  C55  H12  single    0.930  0.020  1.080
 6N5  C54  H13  single    0.970  0.020  1.090
 6N5  C54  H14  single    0.970  0.020  1.090
 6N5  C53  H15  single    0.930  0.020  1.080
 6N5  C51  H16  single    0.930  0.020  1.080
 6N5  N28  H17  single    0.860  0.020  1.020
 6N5  C27  H18  single    0.970  0.020  1.090
 6N5  C38  H19  single    0.970  0.020  1.090
 6N5  C38  H20  single    0.970  0.020  1.090
 6N5  C38  H21  single    0.970  0.020  1.090
 6N5  N25  H22  single    0.860  0.020  1.020
 6N5  C40  H23  single    0.970  0.020  1.090
 6N5  C40  H24  single    0.970  0.020  1.090
 6N5  C48  H25  single    0.930  0.020  1.080
 6N5  C47  H26  single    0.930  0.020  1.080
 6N5  C46  H27  single    0.970  0.020  1.090
 6N5  C46  H28  single    0.970  0.020  1.090
 6N5  C46  H29  single    0.970  0.020  1.090
 6N5  C43  H30  single    0.930  0.020  1.080
 6N5  C42  H31  single    0.930  0.020  1.080
 6N5  N22  H32  single    0.860  0.020  1.020
 6N5  C3   H33  single    0.930  0.020  1.080
 6N5  C2   H34  single    0.930  0.020  1.080
 6N5  C1   H35  single    0.930  0.020  1.080
 6N5  C9   H36  single    0.970  0.020  1.090
 6N5  O21  H37  single    0.850  0.020  0.980
 6N5  C11  H38  single    0.970  0.020  1.090
 6N5  C11  H39  single    0.970  0.020  1.090
 6N5  C11  H40  single    0.970  0.020  1.090
 6N5  C12  H41  single    0.970  0.020  1.090
 6N5  C12  H42  single    0.970  0.020  1.090
 6N5  O13  H43  single    0.850  0.020  0.980

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
 6N5  H1   C4   C3   120.26  3.000
 6N5  H1   C4   C5   119.61  3.000
 6N5  C3   C4   C5   120.13  3.000
 6N5  H2   C5   C6   119.85  3.000
 6N5  H2   C5   C4   119.26  3.000
 6N5  C6   C5   C4   120.89  3.000
 6N5  C1   C6   C7   120.28  3.000
 6N5  C1   C6   C5   118.44  3.000
 6N5  C7   C6   C5   121.21  3.000
 6N5  H4   C7   H3   106.65  3.000
 6N5  H4   C7   C8   109.18  3.000
 6N5  H3   C7   C8   109.39  3.000
 6N5  H4   C7   C6   110.50  3.000
 6N5  H3   C7   C6   109.51  3.000
 6N5  C8   C7   C6   111.48  3.000
 6N5  H5   C8   C9   109.13  3.000
 6N5  H5   C8   N22  106.80  3.000
 6N5  C9   C8   N22  108.52  3.000
 6N5  H5   C8   C7   109.07  3.000
 6N5  N22  C8   C7   109.72  3.000
 6N5  C9   C8   C7   113.40  3.000
 6N5  H6   C10  C12  106.37  3.000
 6N5  H6   C10  C11  108.74  3.000
 6N5  C12  C10  C11  111.70  3.000
 6N5  H6   C10  C9   106.64  3.000
 6N5  C12  C10  C9   109.71  3.000
 6N5  C11  C10  C9   113.32  3.000
 6N5  H7   C24  C23  110.21  3.000
 6N5  H7   C24  C40  108.63  3.000
 6N5  C23  C24  C40  110.43  3.000
 6N5  H7   C24  N25  107.09  3.000
 6N5  C40  C24  N25  110.66  3.000
 6N5  C23  C24  N25  109.76  3.000
 6N5  C50  C58  C57  107.11  3.000
 6N5  C57  C58  C59  127.07  3.000
 6N5  C50  C58  C59  125.78  3.000
 6N5  C52  C57  C56  118.85  3.000
 6N5  C56  C57  C58  132.53  3.000
 6N5  C52  C57  C58  108.61  3.000
 6N5  H11  C56  C55  120.12  3.000
 6N5  H11  C56  C57  119.78  3.000
 6N5  C55  C56  C57  120.10  3.000
 6N5  H12  C55  C54  116.72  3.000
 6N5  H12  C55  C56  120.30  3.000
 6N5  C54  C55  C56  122.98  3.000
 6N5  H14  C54  H13  103.21  3.000
 6N5  H14  C54  C53  108.78  3.000
 6N5  H13  C54  C53  108.81  3.000
 6N5  H14  C54  C55  109.94  3.000
 6N5  H13  C54  C55  110.04  3.000
 6N5  C53  C54  C55  115.36  3.000
 6N5  H15  C53  C52  121.27  3.000
 6N5  H15  C53  C54  117.85  3.000
 6N5  C52  C53  C54  120.88  3.000
 6N5  C51  C52  C53  131.24  3.000
 6N5  C53  C52  C57  121.83  3.000
 6N5  C51  C52  C57  106.92  3.000
 6N5  H16  C51  C50  127.67  3.000
 6N5  H16  C51  C52  125.14  3.000
 6N5  C50  C51  C52  107.15  3.000
 6N5  C60  C50  C51  125.33  3.000
 6N5  C51  C50  C58  110.21  3.000
 6N5  C60  C50  C58  124.36  3.000
 6N5  H17  N28  C27  117.15  3.000
 6N5  H17  N28  C60  119.15  3.000
 6N5  C27  N28  C60  123.68  3.000
 6N5  H18  C27  C38  109.21  3.000
 6N5  H18  C27  N28  107.96  3.000
 6N5  C38  C27  N28  112.11  3.000
 6N5  H18  C27  C26  110.46  3.000
 6N5  N28  C27  C26  106.47  3.000
 6N5  C38  C27  C26  110.58  3.000
 6N5  H21  C38  H20  108.10  3.000
 6N5  H21  C38  H19  108.47  3.000
 6N5  H20  C38  H19  108.44  3.000
 6N5  H21  C38  C27  110.07  3.000
 6N5  H20  C38  C27  110.87  3.000
 6N5  H19  C38  C27  110.80  3.000
 6N5  H22  N25  C26  118.51  3.000
 6N5  H22  N25  C24  117.36  3.000
 6N5  C26  N25  C24  122.77  3.000
 6N5  H24  C40  H23  106.99  3.000
 6N5  H24  C40  C41  111.45  3.000
 6N5  H23  C40  C41  109.79  3.000
 6N5  H24  C40  C24  108.46  3.000
 6N5  H23  C40  C24  109.43  3.000
 6N5  C41  C40  C24  110.63  3.000
 6N5  C42  C41  C48  117.63  3.000
 6N5  C48  C41  C40  120.84  3.000
 6N5  C42  C41  C40  121.36  3.000
 6N5  H25  C48  C47  118.88  3.000
 6N5  H25  C48  C41  119.61  3.000
 6N5  C47  C48  C41  121.51  3.000
 6N5  H26  C47  C44  119.49  3.000
 6N5  H26  C47  C48  120.30  3.000
 6N5  C44  C47  C48  120.21  3.000
 6N5  C43  C44  O45  124.51  3.000
 6N5  O45  C44  C47  116.39  3.000
 6N5  C43  C44  C47  119.10  3.000
 6N5  C46  O45  C44  118.43  3.000
 6N5  H29  C46  H28  108.55  3.000
 6N5  H29  C46  H27  108.80  3.000
 6N5  H28  C46  H27  108.96  3.000
 6N5  H29  C46  O45  106.74  3.000
 6N5  H28  C46  O45  111.65  3.000
 6N5  H27  C46  O45  112.03  3.000
 6N5  H30  C43  C42  118.88  3.000
 6N5  H30  C43  C44  121.38  3.000
 6N5  C42  C43  C44  119.74  3.000
 6N5  H31  C42  C43  118.51  3.000
 6N5  H31  C42  C41  119.67  3.000
 6N5  C43  C42  C41  121.82  3.000
 6N5  H32  N22  C23  117.18  3.000
 6N5  H32  N22  C8   116.11  3.000
 6N5  C23  N22  C8   124.13  3.000
 6N5  H33  C3   C2   120.18  3.000
 6N5  H33  C3   C4   120.29  3.000
 6N5  C2   C3   C4   119.53  3.000
 6N5  H34  C2   C1   119.82  3.000
 6N5  H34  C2   C3   120.09  3.000
 6N5  C1   C2   C3   120.09  3.000
 6N5  H35  C1   C2   119.48  3.000
 6N5  H35  C1   C6   119.60  3.000
 6N5  C2   C1   C6   120.93  3.000
 6N5  H36  C9   O21  110.13  3.000
 6N5  H36  C9   C10  107.35  3.000
 6N5  O21  C9   C10  108.24  3.000
 6N5  H36  C9   C8   107.21  3.000
 6N5  O21  C9   C8   110.12  3.000
 6N5  C10  C9   C8   113.74  3.000
 6N5  H37  O21  C9   107.90  3.000
 6N5  H40  C11  H39  107.64  3.000
 6N5  H40  C11  H38  106.98  3.000
 6N5  H39  C11  H38  107.76  3.000
 6N5  H40  C11  C10  112.09  3.000
 6N5  H39  C11  C10  111.42  3.000
 6N5  H38  C11  C10  110.73  3.000
 6N5  H42  C12  H41  107.12  3.000
 6N5  H42  C12  O13  111.14  3.000
 6N5  H41  C12  O13  110.96  3.000
 6N5  H42  C12  C10  109.86  3.000
 6N5  H41  C12  C10  109.01  3.000
 6N5  O13  C12  C10  108.73  3.000
 6N5  H43  O13  C12  108.02  3.000
 6N5  N22  C23  O49  124.46  3.000
 6N5  O49  C23  C24  121.21  3.000
 6N5  N22  C23  C24  114.28  3.000
 6N5  N25  C26  O39  124.29  3.000
 6N5  O39  C26  C27  120.24  3.000
 6N5  N25  C26  C27  115.47  3.000
 6N5  N28  C60  O61  123.11  3.000
 6N5  O61  C60  C50  121.83  3.000
 6N5  N28  C60  C50  115.04  3.000
 6N5  H10  C59  H9   107.54  3.000
 6N5  H10  C59  H8   107.95  3.000
 6N5  H9   C59  H8   106.97  3.000
 6N5  H10  C59  C58  110.87  3.000
 6N5  H9   C59  C58  111.14  3.000
 6N5  H8   C59  C58  112.15  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
 6N5  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 6N5  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 6N5  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 6N5  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 6N5  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 6N5  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 6N5  CONST_07  C44  C43  C42  C41     0.00   0.0  0
 6N5  CONST_08  C44  C47  C48  C41     0.00   0.0  0
 6N5  CONST_09  C43  C42  C41  C48     0.00   0.0  0
 6N5  CONST_10  C43  C44  C47  C48     0.00   0.0  0
 6N5  CONST_11  C42  C41  C48  C47     0.00   0.0  0
 6N5  CONST_12  C42  C43  C44  C47     0.00   0.0  0
 6N5  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 6N5  CONST_14  C2   C1   C6   C7    180.00   0.0  0
 6N5  CONST_15  C43  C42  C41  C40   180.00   0.0  0
 6N5  CONST_16  C47  C48  C41  C40   180.00   0.0  0
 6N5  CONST_17  O45  C44  C47  C48   180.00   0.0  0
 6N5  CONST_18  C42  C43  C44  O45   180.00   0.0  0
 6N5  CONST_19  H34  C2   C3   C4    180.00   0.0  0
 6N5  CONST_20  H35  C1   C6   C5    180.00   0.0  0
 6N5  CONST_21  H33  C3   C4   C5    180.00   0.0  0
 6N5  CONST_22  H1   C4   C5   C6    180.00   0.0  0
 6N5  CONST_23  H30  C43  C42  C41   180.00   0.0  0
 6N5  CONST_24  H26  C47  C48  C41   180.00   0.0  0
 6N5  CONST_25  H31  C42  C41  C48   180.00   0.0  0
 6N5  CONST_26  H25  C48  C47  C44   180.00   0.0  0
 6N5  CONST_27  H2   C5   C4   C3    180.00   0.0  0
 6N5  CONST_28  C27  N28  C60  C50   180.00   0.0  0
 6N5  CONST_29  H17  N28  C60  C50     0.00   0.0  0
 6N5  CONST_30  O49  C23  N22  C8      0.00   0.0  0
 6N5  CONST_31  C24  C23  N22  C8    180.00   0.0  0
 6N5  CONST_32  O39  C26  N25  C24     0.00   0.0  0
 6N5  CONST_33  C27  C26  N25  C24   180.00   0.0  0
 6N5  CONST_34  C27  N28  C60  O61     0.00   0.0  0
 6N5  CONST_35  H32  N22  C23  C24     0.00   0.0  0
 6N5  CONST_36  H22  N25  C26  C27     0.00   0.0  0
 6N5  Var_01    C52  C51  C50  C58     0.38  30.0  1
 6N5  Var_02    C51  C52  C57  C58    -0.48  30.0  1
 6N5  Var_03    C55  C56  C57  C58   179.29  30.0  1
 6N5  Var_04    C51  C50  C58  C57    -0.69  30.0  1
 6N5  Var_05    C50  C51  C52  C57     0.05  30.0  1
 6N5  Var_06    C54  C53  C52  C57     0.17  30.0  1
 6N5  Var_07    C54  C55  C56  C57    -0.04  30.0  1
 6N5  Var_08    C50  C58  C57  C56  -178.08  30.0  1
 6N5  Var_09    C53  C54  C55  C56    -0.45  30.0  1
 6N5  Var_10    C52  C53  C54  C55     0.38  30.0  1
 6N5  Var_11    C8   C7   C6   C5     90.26  30.0  2
 6N5  Var_12    C42  C41  C40  C24   -69.99  30.0  2
 6N5  Var_13    N28  C60  C50  C58  -151.04  30.0  2
 6N5  Var_14    C43  C44  O45  C46     9.35  30.0  2
 6N5  Var_15    H8   C59  C58  C57   119.02  30.0  3
 6N5  Var_16    H27  C46  O45  C44   -65.64  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
 6N5  chir_01  C8   C9   C7   N22  positiv
 6N5  chir_02  C10  C12  C11  C9   negativ
 6N5  chir_03  C24  N25  C23  C40  positiv
 6N5  chir_04  C27  N28  C26  C38  positiv
 6N5  chir_05  C9   O21  C10  C8   negativ

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
 6N5  plan-1  C40  0.020
 6N5  plan-1  C41  0.020
 6N5  plan-1  C48  0.020
 6N5  plan-1  C47  0.020
 6N5  plan-1  C44  0.020
 6N5  plan-1  O45  0.020
 6N5  plan-1  C43  0.020
 6N5  plan-1  C42  0.020
 6N5  plan-1  H25  0.020
 6N5  plan-1  H26  0.020
 6N5  plan-1  H30  0.020
 6N5  plan-1  H31  0.020
 6N5  plan-2  C4   0.020
 6N5  plan-2  C5   0.020
 6N5  plan-2  C6   0.020
 6N5  plan-2  C7   0.020
 6N5  plan-2  C3   0.020
 6N5  plan-2  C2   0.020
 6N5  plan-2  C1   0.020
 6N5  plan-2  H1   0.020
 6N5  plan-2  H2   0.020
 6N5  plan-2  H33  0.020
 6N5  plan-2  H34  0.020
 6N5  plan-2  H35  0.020
 6N5  plan-3  C8   0.020
 6N5  plan-3  C24  0.020
 6N5  plan-3  N22  0.020
 6N5  plan-3  H32  0.020
 6N5  plan-3  C23  0.020
 6N5  plan-3  O49  0.020
 6N5  plan-4  C24  0.020
 6N5  plan-4  C27  0.020
 6N5  plan-4  O39  0.020
 6N5  plan-4  N25  0.020
 6N5  plan-4  H22  0.020
 6N5  plan-4  C26  0.020
 6N5  plan-5  C50  0.020
 6N5  plan-5  O61  0.020
 6N5  plan-5  N28  0.020
 6N5  plan-5  C27  0.020
 6N5  plan-5  H17  0.020
 6N5  plan-5  C60  0.020

