# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 08:13:06 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: 2-azanyl-4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](NC(=O)N1CC(/NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)=N/Oc3ccccc3)c4ccc(C(O)=O)c(N)c4
#
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
 8W3  8W3  '2-azanyl-4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid'  ligand  74  42  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8W3
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
 8W3  C1   C   C     0   0.636   -9.6357  -16.3240   -6.0400
 8W3  O2   O   O     0  -0.458   -8.6610  -16.7045   -5.4182
 8W3  C9   C   CR6   0  -0.054  -13.2444  -14.5024   -1.4947
 8W3  C10  C   CR16  0  -0.253  -12.2433  -15.1836   -2.1727
 8W3  C8   C   CR16  0  -0.212  -13.5202  -13.1824   -1.7905
 8W3  C7   C   CR16  0  -0.382  -12.7832  -12.5358   -2.7748
 8W3  C6   C   CR6   0   0.361  -11.7768  -13.2105   -3.4587
 8W3  O23  O   O2    0  -0.467  -11.0175  -12.6516   -4.4175
 8W3  C24  C   CH3   0  -0.438  -11.2384  -11.2984   -4.7645
 8W3  C5   C   CR6   0   0.021  -11.5016  -14.5554   -3.1615
 8W3  C4   C   CH2   0  -0.496  -10.4211  -15.3061   -3.8900
 8W3  C3   C   CH1   0  -0.463  -10.8122  -15.6764   -5.3294
 8W3  C11  C   CH2   0  -0.215  -11.9950  -16.6487   -5.3121
 8W3  N12  N   NH1   0  -0.661  -12.5752  -17.0106   -6.5918
 8W3  C13  C   C     0   0.514  -12.1947  -16.6846   -7.8361
 8W3  N14  N   N     0  -0.243  -12.8270  -16.9727   -8.9213
 8W3  O62  O   O2    0  -0.430  -14.0176  -17.6311   -8.6257
 8W3  C63  C   CR6   0   0.394  -14.6770  -18.0904   -9.7148
 8W3  C68  C   CR16  0  -0.361  -14.1994  -17.9996  -11.0186
 8W3  C67  C   CR16  0  -0.241  -14.9685  -18.5092  -12.0587
 8W3  C66  C   CR16  0  -0.281  -16.1975  -19.1058  -11.8197
 8W3  C65  C   CR16  0  -0.242  -16.6610  -19.1929  -10.5114
 8W3  C64  C   CR16  0  -0.359  -15.9109  -18.6893   -9.4618
 8W3  C15  C   CH2   0  -0.452  -10.9306  -15.9115   -8.0680
 8W3  N16  N   NT    0  -0.586   -9.7784  -16.4994   -7.3962
 8W3  C17  C   C     0   0.763   -8.9381  -17.3166   -8.2111
 8W3  O18  O   O     0  -0.501   -9.2636  -17.5378   -9.3634
 8W3  N19  N   NH1   0  -0.691   -7.8239  -17.7872   -7.6450
 8W3  C20  C   CH1   0  -0.145   -6.9257  -18.6863   -8.3517
 8W3  C30  C   CH2   0  -0.422   -7.4012  -20.1409   -8.2753
 8W3  C35  C   CH3   0  -0.667   -6.5262  -21.0848   -9.0855
 8W3  C21  C   CR6   0   0.161   -5.5325  -18.5106   -7.7909
 8W3  C25  C   CR16  0  -0.397   -5.2692  -18.8237   -6.4743
 8W3  C26  C   CR6   0   0.364   -3.9933  -18.6677   -5.8952
 8W3  N57  N   NH2   0  -0.864   -3.8446  -19.0388   -4.5990
 8W3  C29  C   CR16  0  -0.342   -4.5009  -18.0283   -8.6001
 8W3  C28  C   CR16  0  -0.248   -3.2442  -17.8753   -8.0629
 8W3  C27  C   CR6   0  -0.172   -2.9535  -18.1770   -6.7255
 8W3  C31  C   C     0   0.550   -1.5576  -17.9496   -6.3083
 8W3  O32  O   O     0  -0.451   -0.6863  -17.5528   -7.0495
 8W3  O33  O   OH1   0  -0.615   -1.3141  -18.2167   -5.0267
 8W3  H1   H   HCR6  0   0.278  -12.0323  -16.2177   -1.9305
 8W3  H2   H   HCR6  0   0.281  -14.2990  -12.6457   -1.2661
 8W3  H3   H   HCR6  0   0.291  -13.0129  -11.5014   -2.9901
 8W3  H4   H   HCH3  0   0.262  -10.5263  -11.0629   -5.5512
 8W3  H5   H   HCH3  0   0.232  -12.2496  -11.1357   -5.1451
 8W3  H6   H   HCH3  0   0.232  -11.0638  -10.6281   -3.9192
 8W3  H7   H   HCH2  0   0.266  -10.1779  -16.2113   -3.3310
 8W3  H8   H   HCH2  0   0.275   -9.5101  -14.7060   -3.9186
 8W3  H9   H   HCH1  0   0.309  -11.1014  -14.7578   -5.8409
 8W3  H10  H   HCH2  0   0.271  -12.7848  -16.1940   -4.7121
 8W3  H11  H   HCR6  0   0.273  -13.2449  -17.5398  -11.2260
 8W3  H12  H   HCR6  0   0.257  -14.5918  -18.4336  -13.0708
 8W3  H13  H   HCR6  0   0.251  -16.7869  -19.4969  -12.6383
 8W3  H14  H   HCR6  0   0.257  -17.6166  -19.6561  -10.3017
 8W3  H15  H   HCR6  0   0.263  -16.2762  -18.7586   -8.4446
 8W3  H16  H   HCH2  0   0.320  -10.7430  -15.8953   -9.1352
 8W3  H17  H   HCH2  0   0.306  -11.0494  -14.8738   -7.7621
 8W3  H18  H   HNH1  0   0.429   -7.6500  -17.5565   -6.6752
 8W3  H19  H   HCH1  0   0.265   -6.9071  -18.3861   -9.4017
 8W3  H20  H   HCH2  0   0.226   -7.4320  -20.4569   -7.2290
 8W3  H21  H   HCH2  0   0.240   -8.4283  -20.1842   -8.6436
 8W3  H22  H   HCH3  0   0.236   -6.9143  -22.1024   -9.0445
 8W3  H23  H   HCH3  0   0.223   -6.4918  -20.7875  -10.1352
 8W3  H24  H   HCH3  0   0.227   -5.5015  -21.1073   -8.7123
 8W3  H25  H   HCR6  0   0.263   -6.0595  -19.2198   -5.8440
 8W3  H26  H   HNH2  0   0.402   -3.0428  -18.7414   -4.0741
 8W3  H27  H   HNH2  0   0.393   -4.6821  -19.1839   -4.0612
 8W3  H28  H   HCR6  0   0.251   -4.6863  -17.7786   -9.6364
 8W3  H29  H   HCR6  0   0.262   -2.4461  -17.5030   -8.6909
 8W3  H30  H   HOH1  0   0.488   -0.3821  -18.0425   -4.8260
 8W3  H31  H   HCH2  0   0.250  -11.6866  -17.5600   -4.7906
 8W3  H32  H   HNH1  0   0.410  -13.4159  -17.5608   -6.5131
 8W3  CL2  CL  CL    0  -0.140  -14.1518  -15.3229   -0.2628

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
 8W3  C67  C66  aromatic  1.387  0.020  1.387
 8W3  C67  C68  aromatic  1.390  0.020  1.390
 8W3  C66  C65  aromatic  1.391  0.020  1.391
 8W3  C68  C63  aromatic  1.391  0.020  1.391
 8W3  C65  C64  aromatic  1.385  0.020  1.385
 8W3  C63  C64  aromatic  1.395  0.020  1.395
 8W3  C63  O62  single    1.353  0.020  1.353
 8W3  O18  C17  double    1.218  0.020  1.218
 8W3  N14  O62  single    1.392  0.020  1.392
 8W3  N14  C13  double    1.289  0.020  1.289
 8W3  C30  C20  single    1.532  0.020  1.532
 8W3  C30  C35  single    1.521  0.020  1.521
 8W3  C20  C21  single    1.512  0.020  1.512
 8W3  C20  N19  single    1.454  0.020  1.454
 8W3  C17  N19  single    1.335  0.020  1.335
 8W3  C17  N16  single    1.427  0.020  1.427
 8W3  C29  C21  aromatic  1.397  0.020  1.397
 8W3  C29  C28  aromatic  1.375  0.020  1.375
 8W3  C15  C13  single    1.500  0.020  1.500
 8W3  C15  N16  single    1.458  0.020  1.458
 8W3  C13  N12  single    1.341  0.020  1.341
 8W3  C21  C25  aromatic  1.379  0.020  1.379
 8W3  C28  C27  aromatic  1.401  0.020  1.401
 8W3  N16  C1   single    1.375  0.020  1.375
 8W3  N12  C11  single    1.451  0.020  1.451
 8W3  C25  C26  aromatic  1.410  0.020  1.410
 8W3  C27  C26  aromatic  1.418  0.020  1.418
 8W3  C27  C31  single    1.475  0.020  1.475
 8W3  O32  C31  double    1.211  0.020  1.211
 8W3  C1   O2   double    1.217  0.020  1.217
 8W3  C1   C3   single    1.519  0.020  1.519
 8W3  C26  N57  single    1.357  0.020  1.357
 8W3  C31  O33  single    1.332  0.020  1.332
 8W3  C11  C3   single    1.531  0.020  1.531
 8W3  C3   C4   single    1.537  0.020  1.537
 8W3  C24  O23  single    1.414  0.020  1.414
 8W3  O23  C6   single    1.345  0.020  1.345
 8W3  C4   C5   single    1.504  0.020  1.504
 8W3  C6   C5   aromatic  1.405  0.020  1.405
 8W3  C6   C7   aromatic  1.391  0.020  1.391
 8W3  C5   C10  aromatic  1.387  0.020  1.387
 8W3  C7   C8   aromatic  1.389  0.020  1.389
 8W3  C10  C9   aromatic  1.388  0.020  1.388
 8W3  C8   C9   aromatic  1.381  0.020  1.381
 8W3  C9   CL2  single    1.736  0.020  1.736
 8W3  C10  H1   single    0.930  0.020  1.080
 8W3  C8   H2   single    0.930  0.020  1.080
 8W3  C7   H3   single    0.930  0.020  1.080
 8W3  C24  H4   single    0.970  0.020  1.090
 8W3  C24  H5   single    0.970  0.020  1.090
 8W3  C24  H6   single    0.970  0.020  1.090
 8W3  C4   H7   single    0.970  0.020  1.090
 8W3  C4   H8   single    0.970  0.020  1.090
 8W3  C3   H9   single    0.970  0.020  1.090
 8W3  C11  H10  single    0.970  0.020  1.090
 8W3  C68  H11  single    0.930  0.020  1.080
 8W3  C67  H12  single    0.930  0.020  1.080
 8W3  C66  H13  single    0.930  0.020  1.080
 8W3  C65  H14  single    0.930  0.020  1.080
 8W3  C64  H15  single    0.930  0.020  1.080
 8W3  C15  H16  single    0.970  0.020  1.090
 8W3  C15  H17  single    0.970  0.020  1.090
 8W3  N19  H18  single    0.860  0.020  1.020
 8W3  C20  H19  single    0.970  0.020  1.090
 8W3  C30  H20  single    0.970  0.020  1.090
 8W3  C30  H21  single    0.970  0.020  1.090
 8W3  C35  H22  single    0.970  0.020  1.090
 8W3  C35  H23  single    0.970  0.020  1.090
 8W3  C35  H24  single    0.970  0.020  1.090
 8W3  C25  H25  single    0.930  0.020  1.080
 8W3  N57  H26  single    0.890  0.020  1.040
 8W3  N57  H27  single    0.890  0.020  1.040
 8W3  C29  H28  single    0.930  0.020  1.080
 8W3  C28  H29  single    0.930  0.020  1.080
 8W3  O33  H30  single    0.850  0.020  0.980
 8W3  C11  H31  single    0.970  0.020  1.090
 8W3  N12  H32  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
 8W3  N16  C1   C3   115.81  3.000
 8W3  C3   C1   O2   120.96  3.000
 8W3  N16  C1   O2   123.17  3.000
 8W3  C8   C9   C10  120.58  3.000
 8W3  C8   C9   CL2  119.97  3.000
 8W3  C10  C9   CL2  119.45  3.000
 8W3  H1   C10  C5   119.21  3.000
 8W3  H1   C10  C9   120.00  3.000
 8W3  C5   C10  C9   120.79  3.000
 8W3  H2   C8   C7   119.64  3.000
 8W3  H2   C8   C9   120.96  3.000
 8W3  C7   C8   C9   119.40  3.000
 8W3  H3   C7   C6   121.31  3.000
 8W3  H3   C7   C8   118.28  3.000
 8W3  C6   C7   C8   120.42  3.000
 8W3  C5   C6   O23  115.99  3.000
 8W3  C5   C6   C7   120.13  3.000
 8W3  O23  C6   C7   123.88  3.000
 8W3  C24  O23  C6   118.97  3.000
 8W3  H6   C24  H5   109.03  3.000
 8W3  H6   C24  H4   108.81  3.000
 8W3  H5   C24  H4   108.78  3.000
 8W3  H6   C24  O23  111.85  3.000
 8W3  H5   C24  O23  111.86  3.000
 8W3  H4   C24  O23  106.41  3.000
 8W3  C4   C5   C6   121.08  3.000
 8W3  C6   C5   C10  118.68  3.000
 8W3  C4   C5   C10  120.24  3.000
 8W3  H8   C4   H7   106.47  3.000
 8W3  H8   C4   C3   108.68  3.000
 8W3  H7   C4   C3   109.67  3.000
 8W3  H8   C4   C5   109.75  3.000
 8W3  H7   C4   C5   109.03  3.000
 8W3  C3   C4   C5   113.02  3.000
 8W3  H9   C3   C11  109.59  3.000
 8W3  H9   C3   C4   107.69  3.000
 8W3  C11  C3   C4   109.81  3.000
 8W3  H9   C3   C1   110.18  3.000
 8W3  C4   C3   C1   110.10  3.000
 8W3  C11  C3   C1   109.44  3.000
 8W3  H31  C11  H10  106.80  3.000
 8W3  H31  C11  N12  108.98  3.000
 8W3  H10  C11  N12  107.43  3.000
 8W3  H31  C11  C3   108.45  3.000
 8W3  H10  C11  C3   107.50  3.000
 8W3  N12  C11  C3   117.21  3.000
 8W3  H32  N12  C13  116.22  3.000
 8W3  H32  N12  C11  113.62  3.000
 8W3  C13  N12  C11  130.10  3.000
 8W3  C15  C13  N14  113.49  3.000
 8W3  C15  C13  N12  120.52  3.000
 8W3  N14  C13  N12  125.99  3.000
 8W3  O62  N14  C13  110.28  3.000
 8W3  C63  O62  N14  113.97  3.000
 8W3  C64  C63  C68  120.11  3.000
 8W3  C64  C63  O62  115.52  3.000
 8W3  C68  C63  O62  124.37  3.000
 8W3  H11  C68  C67  120.09  3.000
 8W3  H11  C68  C63  120.75  3.000
 8W3  C67  C68  C63  119.15  3.000
 8W3  H12  C67  C66  119.97  3.000
 8W3  H12  C67  C68  118.77  3.000
 8W3  C66  C67  C68  121.26  3.000
 8W3  H13  C66  C65  120.50  3.000
 8W3  H13  C66  C67  120.53  3.000
 8W3  C65  C66  C67  118.97  3.000
 8W3  H14  C65  C64  119.13  3.000
 8W3  H14  C65  C66  120.22  3.000
 8W3  C64  C65  C66  120.64  3.000
 8W3  H15  C64  C65  120.39  3.000
 8W3  H15  C64  C63  119.75  3.000
 8W3  C65  C64  C63  119.86  3.000
 8W3  H17  C15  H16  106.35  3.000
 8W3  H17  C15  N16  109.96  3.000
 8W3  H16  C15  N16  108.85  3.000
 8W3  H17  C15  C13  110.86  3.000
 8W3  H16  C15  C13  107.81  3.000
 8W3  N16  C15  C13  112.77  3.000
 8W3  C17  N16  C15  115.67  3.000
 8W3  C15  N16  C1   119.02  3.000
 8W3  C17  N16  C1   125.10  3.000
 8W3  N19  C17  O18  124.06  3.000
 8W3  N19  C17  N16  116.80  3.000
 8W3  O18  C17  N16  119.13  3.000
 8W3  H18  N19  C20  120.04  3.000
 8W3  H18  N19  C17  117.98  3.000
 8W3  C20  N19  C17  121.82  3.000
 8W3  H19  C20  C21  108.00  3.000
 8W3  H19  C20  C30  108.31  3.000
 8W3  C21  C20  C30  112.19  3.000
 8W3  H19  C20  N19  107.92  3.000
 8W3  C21  C20  N19  108.48  3.000
 8W3  C30  C20  N19  111.78  3.000
 8W3  H21  C30  H20  106.55  3.000
 8W3  H21  C30  C35  109.68  3.000
 8W3  H20  C30  C35  110.28  3.000
 8W3  H21  C30  C20  108.22  3.000
 8W3  H20  C30  C20  109.32  3.000
 8W3  C35  C30  C20  112.59  3.000
 8W3  H24  C35  H23  107.76  3.000
 8W3  H24  C35  H22  107.61  3.000
 8W3  H23  C35  H22  107.56  3.000
 8W3  H24  C35  C30  111.77  3.000
 8W3  H23  C35  C30  111.19  3.000
 8W3  H22  C35  C30  110.77  3.000
 8W3  C29  C21  C25  119.38  3.000
 8W3  C25  C21  C20  120.25  3.000
 8W3  C29  C21  C20  120.37  3.000
 8W3  H25  C25  C26  117.43  3.000
 8W3  H25  C25  C21  119.88  3.000
 8W3  C26  C25  C21  122.68  3.000
 8W3  C27  C26  N57  125.02  3.000
 8W3  N57  C26  C25  117.48  3.000
 8W3  C27  C26  C25  117.47  3.000
 8W3  H27  N57  H26  115.37  3.000
 8W3  H27  N57  C26  117.33  3.000
 8W3  H26  N57  C26  120.42  3.000
 8W3  H28  C29  C28  120.34  3.000
 8W3  H28  C29  C21  120.53  3.000
 8W3  C28  C29  C21  119.14  3.000
 8W3  H29  C28  C27  118.36  3.000
 8W3  H29  C28  C29  119.06  3.000
 8W3  C27  C28  C29  122.57  3.000
 8W3  C31  C27  C28  115.67  3.000
 8W3  C31  C27  C26  125.57  3.000
 8W3  C28  C27  C26  118.76  3.000
 8W3  O33  C31  O32  121.56  3.000
 8W3  O33  C31  C27  114.49  3.000
 8W3  O32  C31  C27  123.96  3.000
 8W3  H30  O33  C31  109.82  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
 8W3  CONST_01  C6   C5   C10  C9      0.00   0.0  0
 8W3  CONST_02  C6   C7   C8   C9      0.00   0.0  0
 8W3  CONST_03  C7   C6   C5   C10     0.00   0.0  0
 8W3  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 8W3  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 8W3  CONST_06  C5   C10  C9   C8      0.00   0.0  0
 8W3  CONST_07  C66  C67  C68  C63     0.00   0.0  0
 8W3  CONST_08  C66  C65  C64  C63     0.00   0.0  0
 8W3  CONST_09  C65  C66  C67  C68     0.00   0.0  0
 8W3  CONST_10  C65  C64  C63  C68     0.00   0.0  0
 8W3  CONST_11  C64  C65  C66  C67     0.00   0.0  0
 8W3  CONST_12  C64  C63  C68  C67     0.00   0.0  0
 8W3  CONST_13  C27  C28  C29  C21     0.00   0.0  0
 8W3  CONST_14  C27  C26  C25  C21     0.00   0.0  0
 8W3  CONST_15  C28  C29  C21  C25     0.00   0.0  0
 8W3  CONST_16  C28  C27  C26  C25     0.00   0.0  0
 8W3  CONST_17  C29  C21  C25  C26     0.00   0.0  0
 8W3  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 8W3  CONST_19  C5   C10  C9   CL2   180.00   0.0  0
 8W3  CONST_20  C7   C8   C9   CL2   180.00   0.0  0
 8W3  CONST_21  C4   C5   C10  C9    180.00   0.0  0
 8W3  CONST_22  O23  C6   C5   C10   180.00   0.0  0
 8W3  CONST_23  O23  C6   C7   C8    180.00   0.0  0
 8W3  CONST_24  C4   C5   C6   C7    180.00   0.0  0
 8W3  CONST_25  C67  C68  C63  O62   180.00   0.0  0
 8W3  CONST_26  C65  C64  C63  O62   180.00   0.0  0
 8W3  CONST_27  C28  C29  C21  C20   180.00   0.0  0
 8W3  CONST_28  C26  C25  C21  C20   180.00   0.0  0
 8W3  CONST_29  N57  C26  C25  C21   180.00   0.0  0
 8W3  CONST_30  C31  C27  C26  C25   180.00   0.0  0
 8W3  CONST_31  C28  C27  C26  N57   180.00   0.0  0
 8W3  CONST_32  C31  C27  C28  C29   180.00   0.0  0
 8W3  CONST_33  H3   C7   C8   C9    180.00   0.0  0
 8W3  CONST_34  H2   C8   C9   C10   180.00   0.0  0
 8W3  CONST_35  H1   C10  C9   C8    180.00   0.0  0
 8W3  CONST_36  H12  C67  C68  C63   180.00   0.0  0
 8W3  CONST_37  H14  C65  C64  C63   180.00   0.0  0
 8W3  CONST_38  H13  C66  C67  C68   180.00   0.0  0
 8W3  CONST_39  H15  C64  C63  C68   180.00   0.0  0
 8W3  CONST_40  H11  C68  C67  C66   180.00   0.0  0
 8W3  CONST_41  H29  C28  C29  C21   180.00   0.0  0
 8W3  CONST_42  H28  C29  C21  C25   180.00   0.0  0
 8W3  CONST_43  H25  C25  C21  C29   180.00   0.0  0
 8W3  CONST_45  H27  N57  C26  C25     0.00   0.0  0
 8W3  CONST_46  C20  N19  C17  N16   180.00   0.0  0
 8W3  CONST_47  H18  N19  C17  N16     0.00   0.0  0
 8W3  CONST_48  H30  O33  C31  C27   180.00   0.0  0
 8W3  CONST_49  C20  N19  C17  O18     0.00   0.0  0
 8W3  Var_01    C3   C4   C5   C10   106.49  30.0  2
 8W3  Var_02    C5   C6   O23  C24  -179.82  30.0  2
 8W3  Var_03    C68  C63  O62  N14     3.61  30.0  3
 8W3  Var_04    O32  C31  C27  C26   178.54  30.0  2
 8W3  Var_05    H4   C24  O23  C6   -179.74  30.0  3
 8W3  Var_06    H22  C35  C30  C20  -177.63  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
 8W3  chir_01  C3   C1   C11  C4   negativ
 8W3  chir_02  C20  N19  C30  C21  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
 8W3  plan-1  C9   0.020
 8W3  plan-1  C10  0.020
 8W3  plan-1  C8   0.020
 8W3  plan-1  C7   0.020
 8W3  plan-1  C6   0.020
 8W3  plan-1  O23  0.020
 8W3  plan-1  C5   0.020
 8W3  plan-1  C4   0.020
 8W3  plan-1  H1   0.020
 8W3  plan-1  H2   0.020
 8W3  plan-1  H3   0.020
 8W3  plan-1  CL2  0.020
 8W3  plan-2  C27  0.020
 8W3  plan-2  C31  0.020
 8W3  plan-2  O32  0.020
 8W3  plan-2  O33  0.020
 8W3  plan-2  H30  0.020
 8W3  plan-3  O62  0.020
 8W3  plan-3  C63  0.020
 8W3  plan-3  C68  0.020
 8W3  plan-3  C67  0.020
 8W3  plan-3  C66  0.020
 8W3  plan-3  C65  0.020
 8W3  plan-3  C64  0.020
 8W3  plan-3  H11  0.020
 8W3  plan-3  H12  0.020
 8W3  plan-3  H13  0.020
 8W3  plan-3  H14  0.020
 8W3  plan-3  H15  0.020
 8W3  plan-4  C20  0.020
 8W3  plan-4  C21  0.020
 8W3  plan-4  C25  0.020
 8W3  plan-4  C26  0.020
 8W3  plan-4  N57  0.020
 8W3  plan-4  C29  0.020
 8W3  plan-4  C28  0.020
 8W3  plan-4  C27  0.020
 8W3  plan-4  C31  0.020
 8W3  plan-4  H25  0.020
 8W3  plan-4  H28  0.020
 8W3  plan-4  H29  0.020
 8W3  plan-5  C1   0.020
 8W3  plan-5  O2   0.020
 8W3  plan-5  C3   0.020
 8W3  plan-5  C15  0.020
 8W3  plan-5  N16  0.020
 8W3  plan-5  C17  0.020
 8W3  plan-5  O18  0.020
 8W3  plan-5  N19  0.020
 8W3  plan-5  C20  0.020
 8W3  plan-5  H18  0.020
 8W3  plan-6  C26  0.020
 8W3  plan-6  N57  0.020
 8W3  plan-6  H26  0.020
 8W3  plan-6  H27  0.020
 8W3  plan-7  C11  0.020
 8W3  plan-7  N12  0.020
 8W3  plan-7  C13  0.020
 8W3  plan-7  N14  0.020
 8W3  plan-7  O62  0.020
 8W3  plan-7  C15  0.020
 8W3  plan-7  H32  0.020

