# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 00:38:48 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4[S](=O)(=O)N5CC[C@H](CC5)NCc6ccccc6
#
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
 4ZX  4ZX  6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide  ligand  73  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4ZX
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
 4ZX  CL1  CL  CL    0  -0.113   -5.3794   4.0001  -0.3215
 4ZX  C02  C   CR6   0  -0.099   -5.9499   2.3684  -0.2292
 4ZX  C03  C   CR16  0  -0.251   -7.2886   2.1846   0.0965
 4ZX  C05  C   CR56  0   0.422   -7.7415   0.8842   0.2005
 4ZX  C06  C   CR56  0   0.029   -6.8986  -0.2093   0.0041
 4ZX  C07  C   CH2   0  -0.622   -7.7006  -1.4560   0.1855
 4ZX  C10  C   CR5   0   0.521   -9.0906  -0.9311   0.5102
 4ZX  O11  O   O     0  -0.445  -10.0879  -1.5772   0.7401
 4ZX  N12  N   NR15  0  -0.743   -9.0134   0.4351   0.4970
 4ZX  C14  C   CR16  0  -0.366   -5.5753  -0.0018  -0.2993
 4ZX  C16  C   CR6   0   0.012   -5.0771   1.3014  -0.4266
 4ZX  C17  C   C     0   0.514   -3.6490   1.5036  -0.8253
 4ZX  O18  O   O     0  -0.475   -3.3312   2.2251  -1.7576
 4ZX  N19  N   NH1   0  -0.639   -2.7650   0.8023  -0.0958
 4ZX  C21  C   CH1   0  -0.089   -1.3272   0.8696  -0.3274
 4ZX  C23  C   CH2   0  -0.414   -0.8983   0.1092  -1.5926
 4ZX  C26  C   CH1   0  -0.135   -0.6198  -1.3707  -1.3546
 4ZX  C28  C   CH2   0  -0.464   -1.7981  -2.1342  -0.7274
 4ZX  C31  C   CH2   0  -0.459   -1.5747  -2.0015   0.7925
 4ZX  C34  C   CH1   0  -0.141   -0.3118  -1.1327   0.9195
 4ZX  C36  C   CH2   0  -0.450   -0.5698   0.3728   0.9110
 4ZX  N39  N   N     0  -0.586    0.4248  -1.4296  -0.3193
 4ZX  S40  S   S     0   1.533    1.5682  -2.6222  -0.3231
 4ZX  O41  O   OS    0  -0.653    1.3770  -3.5287   0.7980
 4ZX  O42  O   OS    0  -0.658    1.6150  -3.1672  -1.6681
 4ZX  N43  N   N     0  -0.568    3.0075  -1.8516  -0.0648
 4ZX  C44  C   CH2   0  -0.316    3.3120  -1.4353   1.3060
 4ZX  C47  C   CH2   0  -0.449    4.7978  -1.1402   1.4184
 4ZX  C50  C   CH1   0  -0.048    5.2400  -0.0740   0.4249
 4ZX  C52  C   CH2   0  -0.445    4.8320  -0.5081  -0.9783
 4ZX  C55  C   CH2   0  -0.304    3.3477  -0.8248  -1.0524
 4ZX  N58  N   NH1   0  -0.600    6.6772   0.1117   0.5300
 4ZX  C60  C   CH2   0  -0.328    7.1824   1.2777  -0.1718
 4ZX  C63  C   CR6   0   0.092    8.6736   1.4026  -0.0097
 4ZX  C64  C   CR16  0  -0.287    9.5091   0.3269  -0.3097
 4ZX  C66  C   CR16  0  -0.242   10.8851   0.4425  -0.1821
 4ZX  C68  C   CR16  0  -0.271   11.4500   1.6366   0.2531
 4ZX  C70  C   CR16  0  -0.241   10.6270   2.7102   0.5606
 4ZX  C72  C   CR16  0  -0.319    9.2477   2.5900   0.4315
 4ZX  H1   H   HCR6  0   0.295   -7.9424   3.0302   0.2604
 4ZX  H2   H   HCH2  0   0.311   -7.7351  -2.0811  -0.7098
 4ZX  H3   H   HCH2  0   0.311   -7.3381  -2.0860   1.0011
 4ZX  H4   H   HNR5  0   0.419   -9.8021   1.0361   0.6863
 4ZX  H5   H   HCR6  0   0.277   -4.9212  -0.8490  -0.4656
 4ZX  H6   H   HNH1  0   0.406   -3.0918   0.3805   0.7579
 4ZX  H7   H   HCH1  0   0.268   -1.0754   1.9228  -0.4720
 4ZX  H8   H   HCH2  0   0.257   -1.6507   0.2216  -2.3739
 4ZX  H9   H   HCH2  0   0.246    0.0180   0.5669  -1.9725
 4ZX  H10  H   HCH1  0   0.279   -0.2751  -1.8200  -2.2825
 4ZX  H11  H   HCH2  0   0.253   -2.7575  -1.7398  -1.0588
 4ZX  H12  H   HCH2  0   0.255   -1.7637  -3.1817  -1.0287
 4ZX  H13  H   HCH2  0   0.240   -2.4288  -1.5895   1.3310
 4ZX  H14  H   HCH2  0   0.261   -1.3803  -2.9789   1.2335
 4ZX  H15  H   HCH1  0   0.277    0.2700  -1.3857   1.8049
 4ZX  H16  H   HCH2  0   0.261    0.3986   0.8762   0.9415
 4ZX  H17  H   HCH2  0   0.259   -1.0964   0.6695   1.8217
 4ZX  H18  H   HCH2  0   0.230    2.7358  -0.5419   1.5829
 4ZX  H19  H   HCH2  0   0.276    3.0487  -2.2315   1.9981
 4ZX  H20  H   HCH2  0   0.250    5.0087  -0.8169   2.4414
 4ZX  H21  H   HCH2  0   0.234    5.3671  -2.0571   1.2425
 4ZX  H22  H   HCH1  0   0.194    4.6951   0.8578   0.6630
 4ZX  H23  H   HCH2  0   0.250    5.0366   0.2744  -1.7118
 4ZX  H24  H   HCH2  0   0.231    5.4151  -1.3872  -1.2676
 4ZX  H25  H   HCH2  0   0.270    3.1056  -1.1845  -2.0507
 4ZX  H26  H   HCH2  0   0.233    2.7546   0.0824  -0.8781
 4ZX  H27  H   HNH1  0   0.344    6.9162   0.2083   1.5106
 4ZX  H29  H   HCH2  0   0.242    6.9541   1.1713  -1.2359
 4ZX  H30  H   HCH2  0   0.215    6.7001   2.2130   0.1517
 4ZX  H31  H   HCR6  0   0.246    9.0756  -0.6066  -0.6467
 4ZX  H32  H   HCR6  0   0.252   11.5205  -0.4002  -0.4237
 4ZX  H33  H   HCR6  0   0.253   12.5241   1.7264   0.3530
 4ZX  H34  H   HCR6  0   0.253   11.0555   3.6419   0.9069
 4ZX  H35  H   HCR6  0   0.248    8.6105   3.4310   0.6796

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
 4ZX  C50  N58  single    1.453  0.020  1.453
 4ZX  C50  C47  single    1.523  0.020  1.523
 4ZX  C50  C52  single    1.524  0.020  1.524
 4ZX  C44  C47  single    1.519  0.020  1.519
 4ZX  C44  N43  single    1.465  0.020  1.465
 4ZX  O18  C17  double    1.221  0.020  1.221
 4ZX  N58  C60  single    1.452  0.020  1.452
 4ZX  C70  C68  aromatic  1.387  0.020  1.387
 4ZX  C70  C72  aromatic  1.391  0.020  1.391
 4ZX  C68  C66  aromatic  1.391  0.020  1.391
 4ZX  C55  C52  single    1.520  0.020  1.520
 4ZX  C55  N43  single    1.465  0.020  1.465
 4ZX  C23  C21  single    1.537  0.020  1.537
 4ZX  C23  C26  single    1.525  0.020  1.525
 4ZX  C72  C63  aromatic  1.391  0.020  1.391
 4ZX  N43  S40  single    1.653  0.020  1.653
 4ZX  C66  C64  aromatic  1.387  0.020  1.387
 4ZX  C63  C64  aromatic  1.395  0.020  1.395
 4ZX  C63  C60  single    1.505  0.020  1.505
 4ZX  C14  C06  aromatic  1.373  0.020  1.373
 4ZX  C14  C16  aromatic  1.401  0.020  1.401
 4ZX  C07  C06  single    1.493  0.020  1.493
 4ZX  C07  C10  single    1.521  0.020  1.521
 4ZX  C17  C16  single    1.496  0.020  1.496
 4ZX  C17  N19  single    1.344  0.020  1.344
 4ZX  C21  N19  single    1.458  0.020  1.458
 4ZX  C21  C36  single    1.534  0.020  1.534
 4ZX  C26  N39  single    1.472  0.020  1.472
 4ZX  C26  C28  single    1.538  0.020  1.538
 4ZX  C06  C05  aromatic  1.395  0.020  1.395
 4ZX  C16  C02  aromatic  1.393  0.020  1.393
 4ZX  N39  S40  single    1.652  0.020  1.652
 4ZX  N39  C34  single    1.472  0.020  1.472
 4ZX  C10  O11  double    1.210  0.020  1.210
 4ZX  C10  N12  single    1.368  0.020  1.368
 4ZX  S40  O41  double    1.454  0.020  1.454
 4ZX  S40  O42  double    1.452  0.020  1.452
 4ZX  C36  C34  single    1.527  0.020  1.527
 4ZX  C28  C31  single    1.542  0.020  1.542
 4ZX  C05  N12  single    1.381  0.020  1.381
 4ZX  C05  C03  aromatic  1.381  0.020  1.381
 4ZX  C02  C03  aromatic  1.390  0.020  1.390
 4ZX  C02  CL1  single    1.731  0.020  1.731
 4ZX  C34  C31  single    1.538  0.020  1.538
 4ZX  C03  H1   single    0.930  0.020  1.080
 4ZX  C07  H2   single    0.970  0.020  1.090
 4ZX  C07  H3   single    0.970  0.020  1.090
 4ZX  N12  H4   single    0.860  0.020  1.020
 4ZX  C14  H5   single    0.930  0.020  1.080
 4ZX  N19  H6   single    0.860  0.020  1.020
 4ZX  C21  H7   single    0.970  0.020  1.090
 4ZX  C23  H8   single    0.970  0.020  1.090
 4ZX  C23  H9   single    0.970  0.020  1.090
 4ZX  C26  H10  single    0.970  0.020  1.090
 4ZX  C28  H11  single    0.970  0.020  1.090
 4ZX  C28  H12  single    0.970  0.020  1.090
 4ZX  C31  H13  single    0.970  0.020  1.090
 4ZX  C31  H14  single    0.970  0.020  1.090
 4ZX  C34  H15  single    0.970  0.020  1.090
 4ZX  C36  H16  single    0.970  0.020  1.090
 4ZX  C36  H17  single    0.970  0.020  1.090
 4ZX  C44  H18  single    0.970  0.020  1.090
 4ZX  C44  H19  single    0.970  0.020  1.090
 4ZX  C47  H20  single    0.970  0.020  1.090
 4ZX  C47  H21  single    0.970  0.020  1.090
 4ZX  C50  H22  single    0.970  0.020  1.090
 4ZX  C52  H23  single    0.970  0.020  1.090
 4ZX  C52  H24  single    0.970  0.020  1.090
 4ZX  C55  H25  single    0.970  0.020  1.090
 4ZX  C55  H26  single    0.970  0.020  1.090
 4ZX  N58  H27  single    0.890  0.020  1.040
 4ZX  C60  H29  single    0.970  0.020  1.090
 4ZX  C60  H30  single    0.970  0.020  1.090
 4ZX  C64  H31  single    0.930  0.020  1.080
 4ZX  C66  H32  single    0.930  0.020  1.080
 4ZX  C68  H33  single    0.930  0.020  1.080
 4ZX  C70  H34  single    0.930  0.020  1.080
 4ZX  C72  H35  single    0.930  0.020  1.080

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
 4ZX  C16  C02  C03  122.38  3.000
 4ZX  C03  C02  CL1  117.03  3.000
 4ZX  C16  C02  CL1  120.54  3.000
 4ZX  H1   C03  C05  121.78  3.000
 4ZX  H1   C03  C02  120.96  3.000
 4ZX  C05  C03  C02  117.25  3.000
 4ZX  N12  C05  C06  109.39  3.000
 4ZX  N12  C05  C03  128.63  3.000
 4ZX  C06  C05  C03  121.98  3.000
 4ZX  C14  C06  C07  132.10  3.000
 4ZX  C07  C06  C05  108.23  3.000
 4ZX  C14  C06  C05  119.67  3.000
 4ZX  H3   C07  H2   107.00  3.000
 4ZX  H3   C07  C10  110.05  3.000
 4ZX  H2   C07  C10  110.10  3.000
 4ZX  H3   C07  C06  113.19  3.000
 4ZX  H2   C07  C06  113.27  3.000
 4ZX  C10  C07  C06  103.22  3.000
 4ZX  N12  C10  O11  125.54  3.000
 4ZX  N12  C10  C07  106.91  3.000
 4ZX  O11  C10  C07  127.54  3.000
 4ZX  H4   N12  C10  123.26  3.000
 4ZX  H4   N12  C05  124.49  3.000
 4ZX  C10  N12  C05  112.25  3.000
 4ZX  H5   C14  C16  119.93  3.000
 4ZX  H5   C14  C06  119.83  3.000
 4ZX  C16  C14  C06  120.22  3.000
 4ZX  C17  C16  C14  119.29  3.000
 4ZX  C17  C16  C02  122.16  3.000
 4ZX  C14  C16  C02  118.49  3.000
 4ZX  N19  C17  O18  123.49  3.000
 4ZX  N19  C17  C16  114.37  3.000
 4ZX  O18  C17  C16  122.12  3.000
 4ZX  H6   N19  C21  118.31  3.000
 4ZX  H6   N19  C17  117.74  3.000
 4ZX  C21  N19  C17  122.58  3.000
 4ZX  H7   C21  C36  107.77  3.000
 4ZX  H7   C21  C23  107.67  3.000
 4ZX  C36  C21  C23  111.49  3.000
 4ZX  H7   C21  N19  107.03  3.000
 4ZX  C36  C21  N19  110.10  3.000
 4ZX  C23  C21  N19  112.52  3.000
 4ZX  H9   C23  H8   106.65  3.000
 4ZX  H9   C23  C26  107.92  3.000
 4ZX  H8   C23  C26  109.75  3.000
 4ZX  H9   C23  C21  108.24  3.000
 4ZX  H8   C23  C21  110.25  3.000
 4ZX  C26  C23  C21  113.74  3.000
 4ZX  H10  C26  N39  111.03  3.000
 4ZX  H10  C26  C28  112.70  3.000
 4ZX  N39  C26  C28  103.71  3.000
 4ZX  H10  C26  C23  109.02  3.000
 4ZX  C28  C26  C23  113.93  3.000
 4ZX  N39  C26  C23  106.16  3.000
 4ZX  H12  C28  H11  106.95  3.000
 4ZX  H12  C28  C31  110.51  3.000
 4ZX  H11  C28  C31  113.36  3.000
 4ZX  H12  C28  C26  109.88  3.000
 4ZX  H11  C28  C26  111.79  3.000
 4ZX  C31  C28  C26  104.38  3.000
 4ZX  H14  C31  H13  106.18  3.000
 4ZX  H14  C31  C34  109.07  3.000
 4ZX  H13  C31  C34  112.88  3.000
 4ZX  H14  C31  C28  110.34  3.000
 4ZX  H13  C31  C28  113.94  3.000
 4ZX  C34  C31  C28  104.42  3.000
 4ZX  H15  C34  N39  111.72  3.000
 4ZX  H15  C34  C36  108.89  3.000
 4ZX  N39  C34  C36  106.18  3.000
 4ZX  H15  C34  C31  111.99  3.000
 4ZX  C36  C34  C31  114.68  3.000
 4ZX  N39  C34  C31  103.15  3.000
 4ZX  H17  C36  H16  106.20  3.000
 4ZX  H17  C36  C34  110.13  3.000
 4ZX  H16  C36  C34  107.73  3.000
 4ZX  H17  C36  C21  110.29  3.000
 4ZX  H16  C36  C21  108.12  3.000
 4ZX  C34  C36  C21  114.02  3.000
 4ZX  S40  N39  C34  119.60  3.000
 4ZX  C34  N39  C26  103.23  3.000
 4ZX  S40  N39  C26  121.23  3.000
 4ZX  N43  S40  O42  106.96  3.000
 4ZX  O42  S40  O41  118.97  3.000
 4ZX  N43  S40  O41  106.53  3.000
 4ZX  O42  S40  N39  107.18  3.000
 4ZX  O41  S40  N39  110.93  3.000
 4ZX  N43  S40  N39  105.41  3.000
 4ZX  C55  N43  C44  112.56  3.000
 4ZX  C55  N43  S40  115.07  3.000
 4ZX  C44  N43  S40  117.37  3.000
 4ZX  H19  C44  H18  107.94  3.000
 4ZX  H19  C44  C47  109.39  3.000
 4ZX  H18  C44  C47  109.66  3.000
 4ZX  H19  C44  N43  109.71  3.000
 4ZX  H18  C44  N43  110.98  3.000
 4ZX  C47  C44  N43  109.14  3.000
 4ZX  H21  C47  H20  107.34  3.000
 4ZX  H21  C47  C50  109.33  3.000
 4ZX  H20  C47  C50  110.32  3.000
 4ZX  H21  C47  C44  109.54  3.000
 4ZX  H20  C47  C44  108.39  3.000
 4ZX  C50  C47  C44  111.82  3.000
 4ZX  H22  C50  N58  111.37  3.000
 4ZX  H22  C50  C52  107.85  3.000
 4ZX  N58  C50  C52  111.57  3.000
 4ZX  H22  C50  C47  107.85  3.000
 4ZX  C52  C50  C47  108.87  3.000
 4ZX  N58  C50  C47  109.24  3.000
 4ZX  H24  C52  H23  107.37  3.000
 4ZX  H24  C52  C55  109.89  3.000
 4ZX  H23  C52  C55  107.43  3.000
 4ZX  H24  C52  C50  109.25  3.000
 4ZX  H23  C52  C50  111.35  3.000
 4ZX  C55  C52  C50  111.45  3.000
 4ZX  H26  C55  H25  107.37  3.000
 4ZX  H26  C55  C52  110.35  3.000
 4ZX  H25  C55  C52  109.32  3.000
 4ZX  H26  C55  N43  110.29  3.000
 4ZX  H25  C55  N43  109.58  3.000
 4ZX  C52  C55  N43  109.88  3.000
 4ZX  H27  N58  C60  107.99  3.000
 4ZX  H27  N58  C50  108.37  3.000
 4ZX  C60  N58  C50  114.33  3.000
 4ZX  H30  C60  H29  106.09  3.000
 4ZX  H30  C60  C63  109.39  3.000
 4ZX  H29  C60  C63  108.65  3.000
 4ZX  H30  C60  N58  112.82  3.000
 4ZX  H29  C60  N58  108.63  3.000
 4ZX  C63  C60  N58  111.06  3.000
 4ZX  C72  C63  C64  118.65  3.000
 4ZX  C64  C63  C60  120.42  3.000
 4ZX  C72  C63  C60  120.93  3.000
 4ZX  H31  C64  C66  119.84  3.000
 4ZX  H31  C64  C63  119.47  3.000
 4ZX  C66  C64  C63  120.69  3.000
 4ZX  H32  C66  C68  119.98  3.000
 4ZX  H32  C66  C64  119.80  3.000
 4ZX  C68  C66  C64  120.22  3.000
 4ZX  H33  C68  C70  120.27  3.000
 4ZX  H33  C68  C66  120.21  3.000
 4ZX  C70  C68  C66  119.53  3.000
 4ZX  H34  C70  C72  119.78  3.000
 4ZX  H34  C70  C68  120.15  3.000
 4ZX  C72  C70  C68  120.07  3.000
 4ZX  H35  C72  C70  119.66  3.000
 4ZX  H35  C72  C63  119.49  3.000
 4ZX  C70  C72  C63  120.84  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
 4ZX  CONST_01  C06  C14  C16  C02     0.00   0.0  0
 4ZX  CONST_02  C06  C05  C03  C02     0.00   0.0  0
 4ZX  CONST_03  C14  C06  C05  C03     0.00   0.0  0
 4ZX  CONST_04  C14  C16  C02  C03     0.00   0.0  0
 4ZX  CONST_05  C16  C14  C06  C05     0.00   0.0  0
 4ZX  CONST_06  C16  C02  C03  C05     0.00   0.0  0
 4ZX  CONST_07  C68  C70  C72  C63     0.00   0.0  0
 4ZX  CONST_08  C68  C66  C64  C63     0.00   0.0  0
 4ZX  CONST_09  C70  C68  C66  C64     0.00   0.0  0
 4ZX  CONST_10  C70  C72  C63  C64     0.00   0.0  0
 4ZX  CONST_11  C72  C70  C68  C66     0.00   0.0  0
 4ZX  CONST_12  C72  C63  C64  C66     0.00   0.0  0
 4ZX  CONST_13  C07  C10  N12  C05     0.00   0.0  0
 4ZX  CONST_14  C14  C16  C02  CL1   180.00   0.0  0
 4ZX  CONST_15  C05  C03  C02  CL1   180.00   0.0  0
 4ZX  CONST_16  C17  C16  C02  C03   180.00   0.0  0
 4ZX  CONST_17  C17  C16  C14  C06   180.00   0.0  0
 4ZX  CONST_18  C70  C72  C63  C60   180.00   0.0  0
 4ZX  CONST_19  C66  C64  C63  C60   180.00   0.0  0
 4ZX  CONST_20  O11  C10  N12  C05   180.00   0.0  0
 4ZX  CONST_21  H5   C14  C16  C02   180.00   0.0  0
 4ZX  CONST_22  H1   C03  C05  C06   180.00   0.0  0
 4ZX  CONST_23  H34  C70  C72  C63   180.00   0.0  0
 4ZX  CONST_24  H32  C66  C64  C63   180.00   0.0  0
 4ZX  CONST_25  H33  C68  C66  C64   180.00   0.0  0
 4ZX  CONST_26  H35  C72  C63  C64   180.00   0.0  0
 4ZX  CONST_27  H31  C64  C66  C68   180.00   0.0  0
 4ZX  CONST_28  H4   N12  C10  C07   180.00   0.0  0
 4ZX  CONST_29  C21  N19  C17  C16   180.00   0.0  0
 4ZX  CONST_30  C21  N19  C17  O18     0.00   0.0  0
 4ZX  CONST_31  H6   N19  C17  C16     0.00   0.0  0
 4ZX  Var_01    C34  C31  C28  C26     1.83  30.0  3
 4ZX  Var_02    C50  C47  C44  N43    57.35  30.0  1
 4ZX  Var_03    C50  C52  C55  N43   -56.49  30.0  1
 4ZX  Var_04    C52  C55  N43  C44    59.68  30.0  1
 4ZX  Var_05    C55  N43  C44  C47   -59.77  30.0  1
 4ZX  Var_06    N43  S40  N39  C26   133.88  30.0  3
 4ZX  Var_07    C44  N43  S40  N39    77.48  30.0  3
 4ZX  Var_08    H2   C07  C06  C05   118.88  30.0  1
 4ZX  Var_09    O18  C17  C16  C02   -49.62  30.0  2
 4ZX  Var_10    C63  C60  N58  C50   179.74  30.0  3
 4ZX  Var_11    C72  C63  C60  N58  -127.87  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
 4ZX  chir_01  C21  C23  N19  C36  negativ
 4ZX  chir_02  C26  N39  C23  C28  positiv
 4ZX  chir_03  C34  N39  C31  C36  positiv
 4ZX  chir_04  C50  N58  C47  C52  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
 4ZX  plan-1  C60  0.020
 4ZX  plan-1  C63  0.020
 4ZX  plan-1  C64  0.020
 4ZX  plan-1  C66  0.020
 4ZX  plan-1  C68  0.020
 4ZX  plan-1  C70  0.020
 4ZX  plan-1  C72  0.020
 4ZX  plan-1  H31  0.020
 4ZX  plan-1  H32  0.020
 4ZX  plan-1  H33  0.020
 4ZX  plan-1  H34  0.020
 4ZX  plan-1  H35  0.020
 4ZX  plan-2  C16  0.020
 4ZX  plan-2  C17  0.020
 4ZX  plan-2  O18  0.020
 4ZX  plan-2  N19  0.020
 4ZX  plan-2  C21  0.020
 4ZX  plan-2  H6   0.020
 4ZX  plan-3  CL1  0.020
 4ZX  plan-3  C02  0.020
 4ZX  plan-3  C03  0.020
 4ZX  plan-3  C05  0.020
 4ZX  plan-3  C06  0.020
 4ZX  plan-3  C07  0.020
 4ZX  plan-3  C10  0.020
 4ZX  plan-3  O11  0.020
 4ZX  plan-3  N12  0.020
 4ZX  plan-3  C14  0.020
 4ZX  plan-3  C16  0.020
 4ZX  plan-3  C17  0.020
 4ZX  plan-3  H1   0.020
 4ZX  plan-3  H4   0.020
 4ZX  plan-3  H5   0.020

