# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 04:45:54 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5
#
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
 ZS2  ZS2  (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide  ligand  65  41  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZS2
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
 ZS2  O2   O  O     0  -0.467   1.2692  -0.1392   2.1923
 ZS2  C22  C  C     0   0.469   2.1444  -0.1058   1.3397
 ZS2  N4   N  NH1   0  -0.724   2.3425  -1.1041   0.4508
 ZS2  C23  C  CR6   0   0.324   1.6128  -2.3158   0.4295
 ZS2  C29  C  CR16  0  -0.379   2.2970  -3.5102   0.4220
 ZS2  C28  C  CR56  0  -0.084   1.5590  -4.6979   0.3416
 ZS2  C27  C  CR15  0  -0.127   1.8619  -6.0853   0.3042
 ZS2  N6   N  N     0  -0.225   0.7651  -6.7979   0.2367
 ZS2  N5   N  NR15  0  -0.545  -0.2552  -5.9387   0.2285
 ZS2  C26  C  CR56  0   0.429   0.1559  -4.6515   0.2897
 ZS2  C25  C  CR16  0  -0.303  -0.5448  -3.4403   0.2972
 ZS2  C24  C  CR16  0  -0.289   0.1994  -2.2881   0.3620
 ZS2  C2   C  C     0  -0.176   3.0033   1.0935   1.1640
 ZS2  C3   C  CH1   0  -0.172   2.2548   2.3954   0.9957
 ZS2  N    N  NH1   0  -0.657   3.1038   3.5050   1.3477
 ZS2  C4   C  C     0   0.634   4.4508   3.5197   1.2598
 ZS2  O    O  O     0  -0.507   5.1270   4.5287   1.3839
 ZS2  N1   N  NH1   0  -0.711   5.0249   2.2887   1.0456
 ZS2  C1   C  C     0   0.369   4.3429   1.0884   1.1564
 ZS2  C    C  CH3   0  -0.756   5.2343  -0.1039   1.2890
 ZS2  C5   C  CR6   0   0.164   1.7122   2.4695  -0.4244
 ZS2  C10  C  CR16  0  -0.317   0.5900   1.7157  -0.7446
 ZS2  C9   C  CR6   0  -0.221   0.1016   1.6313  -2.0445
 ZS2  C8   C  CR6   0   0.537   0.7539   2.3681  -3.0246
 ZS2  F    F  F     0  -0.296   0.2978   2.3480  -4.2812
 ZS2  C7   C  CR16  0  -0.393   1.8468   3.1573  -2.7333
 ZS2  C6   C  CR16  0  -0.304   2.3323   3.1944  -1.4334
 ZS2  C11  C  C     0   0.543  -1.0168   0.6965  -2.3767
 ZS2  O1   O  O     0  -0.474  -1.0044   0.0058  -3.3827
 ZS2  N2   N  NH1   0  -0.650  -1.9939   0.6341  -1.4574
 ZS2  C12  C  CH2   0  -0.343  -3.0762  -0.3286  -1.5459
 ZS2  C13  C  CR6   0   0.189  -3.7469  -0.4566  -0.2036
 ZS2  C21  C  CR66  0   0.011  -4.6650   0.5342   0.2478
 ZS2  C16  C  CR66  0   0.215  -5.2277   0.3701   1.5374
 ZS2  C15  C  CR16  0  -0.380  -4.8482  -0.7650   2.2852
 ZS2  C14  C  CR16  0  -0.078  -3.9636  -1.6502   1.7422
 ZS2  N3   N  N     0  -0.413  -3.4197  -1.4975   0.5162
 ZS2  C20  C  CR16  0  -0.323  -5.0313   1.6644  -0.5209
 ZS2  C19  C  CR16  0  -0.246  -5.9151   2.5822  -0.0223
 ZS2  C18  C  CR16  0  -0.246  -6.4717   2.4169   1.2630
 ZS2  C17  C  CR16  0  -0.300  -6.1377   1.3338   2.0281
 ZS2  H1   H  HNH1  0   0.418   3.0628  -0.9842  -0.2443
 ZS2  H2   H  HCR6  0   0.265   3.3787  -3.5283   0.4730
 ZS2  H3   H  HCR5  0   0.269   2.8295  -6.5634   0.3258
 ZS2  H5   H  HCR6  0   0.283  -1.6240  -3.3865   0.2428
 ZS2  H6   H  HCR6  0   0.250  -0.3203  -1.3401   0.3451
 ZS2  H7   H  HCH1  0   0.300   1.4028   2.4035   1.6805
 ZS2  H8   H  HNH1  0   0.411   2.6609   4.3958   1.5121
 ZS2  H9   H  HNH1  0   0.416   6.0327   2.2698   1.0792
 ZS2  H10  H  HCH3  0   0.273   5.7784  -0.2767   0.3582
 ZS2  H11  H  HCH3  0   0.271   5.9735   0.0670   2.0726
 ZS2  H12  H  HCH3  0   0.263   4.6877  -1.0086   1.5368
 ZS2  H13  H  HCR6  0   0.266   0.0881   1.1613   0.0390
 ZS2  H14  H  HCR6  0   0.288   2.3183   3.7375  -3.5155
 ZS2  H15  H  HCR6  0   0.269   3.1970   3.8103  -1.2257
 ZS2  H16  H  HNH1  0   0.415  -2.0239   1.3226  -0.7224
 ZS2  H17  H  HCH2  0   0.262  -3.7935  -0.0420  -2.3202
 ZS2  H18  H  HCH2  0   0.282  -2.6710  -1.3010  -1.8221
 ZS2  H19  H  HCR6  0   0.271  -5.2542  -0.9287   3.2748
 ZS2  H20  H  HCR6  0   0.265  -3.6531  -2.5315   2.2900
 ZS2  H21  H  HCR6  0   0.266  -4.6202   1.8138  -1.5105
 ZS2  H22  H  HCR6  0   0.269  -6.1934   3.4417  -0.6174
 ZS2  H23  H  HCR6  0   0.269  -7.1675   3.1540   1.6416
 ZS2  H24  H  HCR6  0   0.265  -6.5635   1.2011   3.0148
 ZS2  H4   H  HNR5  0   0.418  -1.1994  -6.2844   0.1741

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
 ZS2  C7   C6   aromatic  1.388  0.020  1.388
 ZS2  C7   C8   aromatic  1.379  0.020  1.379
 ZS2  F    C8   single    1.337  0.020  1.337
 ZS2  C6   C5   aromatic  1.389  0.020  1.389
 ZS2  C8   C9   aromatic  1.389  0.020  1.389
 ZS2  C27  N6   aromatic  1.310  0.020  1.310
 ZS2  C27  C28  aromatic  1.421  0.020  1.421
 ZS2  O2   C22  double    1.222  0.020  1.222
 ZS2  O1   C11  double    1.220  0.020  1.220
 ZS2  C5   C3   single    1.522  0.020  1.522
 ZS2  C5   C10  aromatic  1.389  0.020  1.389
 ZS2  C9   C10  aromatic  1.391  0.020  1.391
 ZS2  C9   C11  single    1.495  0.020  1.495
 ZS2  N6   N5   aromatic  1.334  0.020  1.334
 ZS2  C3   N    single    1.441  0.020  1.441
 ZS2  C3   C2   single    1.511  0.020  1.511
 ZS2  C29  C28  aromatic  1.401  0.020  1.401
 ZS2  C29  C23  aromatic  1.376  0.020  1.376
 ZS2  C28  C26  aromatic  1.405  0.020  1.405
 ZS2  C11  N2   single    1.343  0.020  1.343
 ZS2  C22  C2   single    1.486  0.020  1.486
 ZS2  C22  N4   single    1.351  0.020  1.351
 ZS2  N    C4   single    1.350  0.020  1.350
 ZS2  N5   C26  aromatic  1.353  0.020  1.353
 ZS2  C23  N4   single    1.415  0.020  1.415
 ZS2  C23  C24  aromatic  1.415  0.020  1.415
 ZS2  C2   C1   double    1.340  0.020  1.340
 ZS2  C26  C25  aromatic  1.399  0.020  1.399
 ZS2  N2   C12  single    1.451  0.020  1.451
 ZS2  C24  C25  aromatic  1.373  0.020  1.373
 ZS2  C12  C13  single    1.506  0.020  1.506
 ZS2  C4   O    double    1.221  0.020  1.221
 ZS2  C4   N1   single    1.375  0.020  1.375
 ZS2  N3   C13  aromatic  1.307  0.020  1.307
 ZS2  N3   C14  aromatic  1.350  0.020  1.350
 ZS2  C13  C21  aromatic  1.424  0.020  1.424
 ZS2  C1   N1   single    1.385  0.020  1.385
 ZS2  C1   C    single    1.495  0.020  1.495
 ZS2  C14  C15  aromatic  1.364  0.020  1.364
 ZS2  C21  C20  aromatic  1.415  0.020  1.415
 ZS2  C21  C16  aromatic  1.417  0.020  1.417
 ZS2  C20  C19  aromatic  1.368  0.020  1.368
 ZS2  C15  C16  aromatic  1.411  0.020  1.411
 ZS2  C16  C17  aromatic  1.413  0.020  1.413
 ZS2  C19  C18  aromatic  1.410  0.020  1.410
 ZS2  C17  C18  aromatic  1.367  0.020  1.367
 ZS2  N4   H1   single    0.860  0.020  1.020
 ZS2  C29  H2   single    0.930  0.020  1.080
 ZS2  C27  H3   single    0.930  0.020  1.080
 ZS2  C25  H5   single    0.930  0.020  1.080
 ZS2  C24  H6   single    0.930  0.020  1.080
 ZS2  C3   H7   single    0.970  0.020  1.090
 ZS2  N    H8   single    0.860  0.020  1.020
 ZS2  N1   H9   single    0.860  0.020  1.020
 ZS2  C    H10  single    0.970  0.020  1.090
 ZS2  C    H11  single    0.970  0.020  1.090
 ZS2  C    H12  single    0.970  0.020  1.090
 ZS2  C10  H13  single    0.930  0.020  1.080
 ZS2  C7   H14  single    0.930  0.020  1.080
 ZS2  C6   H15  single    0.930  0.020  1.080
 ZS2  N2   H16  single    0.860  0.020  1.020
 ZS2  C12  H17  single    0.970  0.020  1.090
 ZS2  C12  H18  single    0.970  0.020  1.090
 ZS2  C15  H19  single    0.930  0.020  1.080
 ZS2  C14  H20  single    0.930  0.020  1.080
 ZS2  C20  H21  single    0.930  0.020  1.080
 ZS2  C19  H22  single    0.930  0.020  1.080
 ZS2  C18  H23  single    0.930  0.020  1.080
 ZS2  C17  H24  single    0.930  0.020  1.080
 ZS2  N5   H4   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
 ZS2  C2   C22  N4   115.71  3.000
 ZS2  N4   C22  O2   122.93  3.000
 ZS2  C2   C22  O2   121.24  3.000
 ZS2  H1   N4   C23  117.39  3.000
 ZS2  H1   N4   C22  118.06  3.000
 ZS2  C23  N4   C22  124.55  3.000
 ZS2  C24  C23  C29  120.88  3.000
 ZS2  C24  C23  N4   119.94  3.000
 ZS2  C29  C23  N4   119.13  3.000
 ZS2  H2   C29  C28  120.98  3.000
 ZS2  H2   C29  C23  120.71  3.000
 ZS2  C28  C29  C23  118.30  3.000
 ZS2  C26  C28  C27  104.14  3.000
 ZS2  C26  C28  C29  120.02  3.000
 ZS2  C27  C28  C29  135.83  3.000
 ZS2  H3   C27  N6   120.71  3.000
 ZS2  H3   C27  C28  128.55  3.000
 ZS2  N6   C27  C28  110.74  3.000
 ZS2  N5   N6   C27  106.89  3.000
 ZS2  H4   N5   C26  127.88  3.000
 ZS2  H4   N5   N6   119.77  3.000
 ZS2  C26  N5   N6   112.35  3.000
 ZS2  C25  C26  N5   132.20  3.000
 ZS2  C25  C26  C28  121.90  3.000
 ZS2  N5   C26  C28  105.89  3.000
 ZS2  H5   C25  C24  120.09  3.000
 ZS2  H5   C25  C26  122.83  3.000
 ZS2  C24  C25  C26  117.08  3.000
 ZS2  H6   C24  C25  118.32  3.000
 ZS2  H6   C24  C23  119.87  3.000
 ZS2  C25  C24  C23  121.81  3.000
 ZS2  C1   C2   C3   119.87  3.000
 ZS2  C1   C2   C22  125.15  3.000
 ZS2  C3   C2   C22  114.98  3.000
 ZS2  H7   C3   C5   107.84  3.000
 ZS2  H7   C3   N    107.49  3.000
 ZS2  C5   C3   N    113.61  3.000
 ZS2  H7   C3   C2   108.83  3.000
 ZS2  N    C3   C2   110.14  3.000
 ZS2  C5   C3   C2   108.81  3.000
 ZS2  H8   N    C4   116.06  3.000
 ZS2  H8   N    C3   117.47  3.000
 ZS2  C4   N    C3   125.48  3.000
 ZS2  N1   C4   O    121.62  3.000
 ZS2  N1   C4   N    114.65  3.000
 ZS2  O    C4   N    123.72  3.000
 ZS2  H9   N1   C1   118.24  3.000
 ZS2  H9   N1   C4   115.39  3.000
 ZS2  C1   N1   C4   123.90  3.000
 ZS2  C    C1   N1   113.88  3.000
 ZS2  C    C1   C2   126.79  3.000
 ZS2  N1   C1   C2   119.31  3.000
 ZS2  H12  C    H11  107.93  3.000
 ZS2  H12  C    H10  108.28  3.000
 ZS2  H11  C    H10  107.43  3.000
 ZS2  H12  C    C1   112.63  3.000
 ZS2  H11  C    C1   110.05  3.000
 ZS2  H10  C    C1   110.35  3.000
 ZS2  C6   C5   C10  118.46  3.000
 ZS2  C10  C5   C3   118.46  3.000
 ZS2  C6   C5   C3   122.97  3.000
 ZS2  H13  C10  C9   118.83  3.000
 ZS2  H13  C10  C5   119.03  3.000
 ZS2  C9   C10  C5   122.13  3.000
 ZS2  C11  C9   C8   121.75  3.000
 ZS2  C11  C9   C10  120.54  3.000
 ZS2  C8   C9   C10  117.54  3.000
 ZS2  C7   C8   F    118.52  3.000
 ZS2  F    C8   C9   119.68  3.000
 ZS2  C7   C8   C9   121.78  3.000
 ZS2  H14  C7   C6   120.68  3.000
 ZS2  H14  C7   C8   119.96  3.000
 ZS2  C6   C7   C8   119.36  3.000
 ZS2  H15  C6   C7   118.33  3.000
 ZS2  H15  C6   C5   120.98  3.000
 ZS2  C7   C6   C5   120.69  3.000
 ZS2  N2   C11  O1   123.05  3.000
 ZS2  N2   C11  C9   114.91  3.000
 ZS2  O1   C11  C9   121.97  3.000
 ZS2  H16  N2   C12  118.40  3.000
 ZS2  H16  N2   C11  119.29  3.000
 ZS2  C12  N2   C11  122.12  3.000
 ZS2  H18  C12  H17  107.36  3.000
 ZS2  H18  C12  C13  108.41  3.000
 ZS2  H17  C12  C13  111.17  3.000
 ZS2  H18  C12  N2   109.29  3.000
 ZS2  H17  C12  N2   111.01  3.000
 ZS2  C13  C12  N2   109.52  3.000
 ZS2  N3   C13  C21  122.74  3.000
 ZS2  C21  C13  C12  120.69  3.000
 ZS2  N3   C13  C12  116.55  3.000
 ZS2  C20  C21  C16  118.97  3.000
 ZS2  C16  C21  C13  117.64  3.000
 ZS2  C20  C21  C13  123.39  3.000
 ZS2  C17  C16  C15  122.52  3.000
 ZS2  C17  C16  C21  119.52  3.000
 ZS2  C15  C16  C21  117.95  3.000
 ZS2  H19  C15  C14  120.60  3.000
 ZS2  H19  C15  C16  120.36  3.000
 ZS2  C14  C15  C16  119.04  3.000
 ZS2  H20  C14  N3   115.84  3.000
 ZS2  H20  C14  C15  120.84  3.000
 ZS2  N3   C14  C15  123.32  3.000
 ZS2  C14  N3   C13  119.30  3.000
 ZS2  H21  C20  C19  119.08  3.000
 ZS2  H21  C20  C21  120.58  3.000
 ZS2  C19  C20  C21  120.33  3.000
 ZS2  H22  C19  C18  119.54  3.000
 ZS2  H22  C19  C20  119.91  3.000
 ZS2  C18  C19  C20  120.56  3.000
 ZS2  H23  C18  C17  120.06  3.000
 ZS2  H23  C18  C19  119.52  3.000
 ZS2  C17  C18  C19  120.42  3.000
 ZS2  H24  C17  C18  120.72  3.000
 ZS2  H24  C17  C16  119.07  3.000
 ZS2  C18  C17  C16  120.21  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
 ZS2  CONST_01  C27  C28  C29  C23   180.00   0.0  0
 ZS2  CONST_02  C26  C28  C29  C23     0.00   0.0  0
 ZS2  CONST_03  C26  C25  C24  C23     0.00   0.0  0
 ZS2  CONST_04  N6   C27  C28  C29   180.00   0.0  0
 ZS2  CONST_05  N5   C26  C28  C29   180.00   0.0  0
 ZS2  CONST_06  C25  C26  C28  C29     0.00   0.0  0
 ZS2  CONST_07  C25  C24  C23  C29     0.00   0.0  0
 ZS2  CONST_08  N5   N6   C27  C28     0.00   0.0  0
 ZS2  CONST_09  C24  C23  C29  C28     0.00   0.0  0
 ZS2  CONST_10  N6   N5   C26  C28     0.00   0.0  0
 ZS2  CONST_11  C24  C25  C26  C28     0.00   0.0  0
 ZS2  CONST_12  C26  N5   N6   C27     0.00   0.0  0
 ZS2  CONST_13  N5   C26  C28  C27     0.00   0.0  0
 ZS2  CONST_14  C25  C26  C28  C27   180.00   0.0  0
 ZS2  CONST_15  C26  C28  C27  N6      0.00   0.0  0
 ZS2  CONST_16  C25  C26  N5   N6    180.00   0.0  0
 ZS2  CONST_17  C24  C25  C26  N5    180.00   0.0  0
 ZS2  CONST_18  C8   C7   C6   C5      0.00   0.0  0
 ZS2  CONST_19  C8   C9   C10  C5      0.00   0.0  0
 ZS2  CONST_20  C7   C6   C5   C10     0.00   0.0  0
 ZS2  CONST_21  C7   C8   C9   C10     0.00   0.0  0
 ZS2  CONST_22  C6   C7   C8   C9      0.00   0.0  0
 ZS2  CONST_23  C6   C5   C10  C9      0.00   0.0  0
 ZS2  CONST_24  C15  C14  N3   C13     0.00   0.0  0
 ZS2  CONST_25  C19  C20  C21  C13   180.00   0.0  0
 ZS2  CONST_26  C15  C16  C21  C13     0.00   0.0  0
 ZS2  CONST_27  C17  C16  C21  C13   180.00   0.0  0
 ZS2  CONST_28  C14  N3   C13  C21     0.00   0.0  0
 ZS2  CONST_29  C18  C19  C20  C21     0.00   0.0  0
 ZS2  CONST_30  C14  C15  C16  C21     0.00   0.0  0
 ZS2  CONST_31  C18  C17  C16  C21     0.00   0.0  0
 ZS2  CONST_32  N3   C13  C21  C16     0.00   0.0  0
 ZS2  CONST_33  C19  C20  C21  C16     0.00   0.0  0
 ZS2  CONST_34  N3   C14  C15  C16     0.00   0.0  0
 ZS2  CONST_35  C19  C18  C17  C16     0.00   0.0  0
 ZS2  CONST_36  C20  C21  C16  C15   180.00   0.0  0
 ZS2  CONST_37  C18  C17  C16  C15   180.00   0.0  0
 ZS2  CONST_38  C17  C16  C15  C14   180.00   0.0  0
 ZS2  CONST_39  C20  C21  C13  N3    180.00   0.0  0
 ZS2  CONST_40  C17  C16  C21  C20     0.00   0.0  0
 ZS2  CONST_41  C17  C18  C19  C20     0.00   0.0  0
 ZS2  CONST_42  C7   C6   C5   C3    180.00   0.0  0
 ZS2  CONST_43  C9   C10  C5   C3    180.00   0.0  0
 ZS2  CONST_44  N1   C4   N    C3      0.00   0.0  0
 ZS2  CONST_45  C1   N1   C4   N       0.00   0.0  0
 ZS2  CONST_46  C28  C29  C23  N4    180.00   0.0  0
 ZS2  CONST_47  C25  C24  C23  N4    180.00   0.0  0
 ZS2  CONST_48  C11  C9   C10  C5    180.00   0.0  0
 ZS2  CONST_49  F    C8   C9   C10   180.00   0.0  0
 ZS2  CONST_50  C6   C7   C8   F     180.00   0.0  0
 ZS2  CONST_51  C11  C9   C8   C7    180.00   0.0  0
 ZS2  CONST_52  C14  N3   C13  C12   180.00   0.0  0
 ZS2  CONST_53  C20  C21  C13  C12     0.00   0.0  0
 ZS2  CONST_54  C16  C21  C13  C12   180.00   0.0  0
 ZS2  CONST_55  O    C4   N    C3    180.00   0.0  0
 ZS2  CONST_56  C1   N1   C4   O     180.00   0.0  0
 ZS2  CONST_57  H5   C25  C24  C23   180.00   0.0  0
 ZS2  CONST_58  H3   C27  C28  C29     0.00   0.0  0
 ZS2  CONST_59  H6   C24  C23  C29   180.00   0.0  0
 ZS2  CONST_60  H4   N5   C26  C28   180.00   0.0  0
 ZS2  CONST_61  H2   C29  C28  C27     0.00   0.0  0
 ZS2  CONST_62  H15  C6   C5   C3      0.00   0.0  0
 ZS2  CONST_63  H13  C10  C5   C3      0.00   0.0  0
 ZS2  CONST_64  H14  C7   C6   C5    180.00   0.0  0
 ZS2  CONST_65  H20  C14  N3   C13   180.00   0.0  0
 ZS2  CONST_66  H21  C20  C21  C13     0.00   0.0  0
 ZS2  CONST_67  H22  C19  C20  C21   180.00   0.0  0
 ZS2  CONST_68  H19  C15  C16  C21   180.00   0.0  0
 ZS2  CONST_69  H24  C17  C16  C21   180.00   0.0  0
 ZS2  CONST_70  H23  C18  C17  C16   180.00   0.0  0
 ZS2  CONST_71  H9   N1   C4   N     180.00   0.0  0
 ZS2  CONST_72  H8   N    C4   N1    180.00   0.0  0
 ZS2  CONST_73  C2   C22  N4   C23   180.00   0.0  0
 ZS2  CONST_77  C23  N4   C22  O2      0.00   0.0  0
 ZS2  CONST_78  C12  N2   C11  C9    180.00   0.0  0
 ZS2  CONST_79  H16  N2   C11  C9      0.00   0.0  0
 ZS2  CONST_80  C12  N2   C11  O1      0.00   0.0  0
 ZS2  Var_01    C4   N1   C1   C2     16.23  30.0  1
 ZS2  Var_02    N1   C1   C2   C3      2.48  30.0  1
 ZS2  Var_03    C3   C2   C22  O2    -52.44  30.0  2
 ZS2  Var_04    O1   C11  C9   C10  -136.73  30.0  2
 ZS2  Var_05    N3   C13  C12  N2   -100.84  30.0  2
 ZS2  Var_06    H10  C    C1   C2    113.16  30.0  3
 ZS2  Var_07    C13  C12  N2   C11   162.28  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
 ZS2  chir_01  C3  C5  N  C2  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
 ZS2  plan-1  C3   0.020
 ZS2  plan-1  C5   0.020
 ZS2  plan-1  C10  0.020
 ZS2  plan-1  C9   0.020
 ZS2  plan-1  C8   0.020
 ZS2  plan-1  F    0.020
 ZS2  plan-1  C7   0.020
 ZS2  plan-1  C6   0.020
 ZS2  plan-1  C11  0.020
 ZS2  plan-1  H13  0.020
 ZS2  plan-1  H14  0.020
 ZS2  plan-1  H15  0.020
 ZS2  plan-2  N4   0.020
 ZS2  plan-2  C23  0.020
 ZS2  plan-2  C29  0.020
 ZS2  plan-2  C28  0.020
 ZS2  plan-2  C27  0.020
 ZS2  plan-2  N6   0.020
 ZS2  plan-2  N5   0.020
 ZS2  plan-2  C26  0.020
 ZS2  plan-2  C25  0.020
 ZS2  plan-2  C24  0.020
 ZS2  plan-2  H2   0.020
 ZS2  plan-2  H3   0.020
 ZS2  plan-2  H5   0.020
 ZS2  plan-2  H6   0.020
 ZS2  plan-2  H4   0.020
 ZS2  plan-3  C12  0.020
 ZS2  plan-3  C13  0.020
 ZS2  plan-3  C21  0.020
 ZS2  plan-3  C16  0.020
 ZS2  plan-3  C15  0.020
 ZS2  plan-3  C14  0.020
 ZS2  plan-3  N3   0.020
 ZS2  plan-3  C20  0.020
 ZS2  plan-3  C19  0.020
 ZS2  plan-3  C18  0.020
 ZS2  plan-3  C17  0.020
 ZS2  plan-3  H19  0.020
 ZS2  plan-3  H20  0.020
 ZS2  plan-3  H21  0.020
 ZS2  plan-3  H22  0.020
 ZS2  plan-3  H23  0.020
 ZS2  plan-3  H24  0.020
 ZS2  plan-4  C9   0.020
 ZS2  plan-4  C11  0.020
 ZS2  plan-4  O1   0.020
 ZS2  plan-4  N2   0.020
 ZS2  plan-4  C12  0.020
 ZS2  plan-4  H16  0.020
 ZS2  plan-5  O2   0.020
 ZS2  plan-5  C22  0.020
 ZS2  plan-5  N4   0.020
 ZS2  plan-5  C23  0.020
 ZS2  plan-5  C2   0.020
 ZS2  plan-5  H1   0.020
 ZS2  plan-6  C3   0.020
 ZS2  plan-6  N    0.020
 ZS2  plan-6  C4   0.020
 ZS2  plan-6  O    0.020
 ZS2  plan-6  N1   0.020
 ZS2  plan-6  C1   0.020
 ZS2  plan-6  H8   0.020
 ZS2  plan-6  H9   0.020

