# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 20:56:41 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(C(=O)NC4CC4)c3Nc5ccccc5
#
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
 ZRV  ZRV  "4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide"
  ligand  66  38  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZRV
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
 ZRV  C1   C  CH2   0  -0.433  112.7665   3.0148  102.6115
 ZRV  C2   C  CH2   0  -0.431  113.8433   3.5036  101.6470
 ZRV  C3   C  CH2   0  -0.285  114.5823   4.7379  102.1540
 ZRV  C7   C  CR16  0  -0.295  118.7925   7.3647   99.3628
 ZRV  C8   C  CR6   0   0.107  118.6871   7.5398   97.9839
 ZRV  C9   C  CR16  0  -0.458  117.4919   7.2065   97.3499
 ZRV  C10  C  CR6   0   0.568  116.4321   6.7357   98.0978
 ZRV  C11  C  CR6   0  -0.132  119.7845   8.1340   97.1961
 ZRV  C12  C  CR16  0  -0.313  119.5340   9.1817   96.3440
 ZRV  C13  C  CR66  0   0.049  120.5536   9.8046   95.5969
 ZRV  C14  C  CR66  0   0.199  121.8907   9.3963   95.8064
 ZRV  C15  C  CR16  0  -0.467  122.1478   8.2887   96.6422
 ZRV  C16  C  CR6   0   0.540  121.1168   7.6825   97.2906
 ZRV  C20  C  CH1   0  -0.077  122.2461  14.1639   91.6006
 ZRV  C21  C  CH2   0  -0.516  122.8707  14.0473   90.2503
 ZRV  C22  C  CH2   0  -0.480  121.3852  14.1929   90.3766
 ZRV  C24  C  CR6   0   0.270  117.9626  10.4216   94.0858
 ZRV  C27  C  CR16  0  -0.267  115.7695   8.7957   93.5038
 ZRV  O1   O  O     0  -0.496  120.2698  13.4791   93.3835
 ZRV  N2   N  NH1   0  -0.653  122.2495  13.0049   92.4338
 ZRV  C18  C  CR6   0  -0.246  121.4214  11.5660   94.1870
 ZRV  C23  C  CR6   0   0.428  120.3068  10.8922   94.6964
 ZRV  N3   N  NH1   0  -0.777  119.0395  11.2749   94.3813
 ZRV  C29  C  CR16  0  -0.279  118.1550   9.1463   93.5557
 ZRV  C28  C  CR16  0  -0.242  117.0623   8.3382   93.2816
 ZRV  C26  C  CR16  0  -0.246  115.5791  10.0774   94.0025
 ZRV  C25  C  CR16  0  -0.308  116.6668  10.8848   94.3008
 ZRV  C17  C  CR16  0  -0.118  122.7014  11.0901   94.5356
 ZRV  N1   N  N     0  -0.449  122.9515  10.0424   95.2703
 ZRV  F1   F  F     0  -0.296  121.3696   6.6168   98.0579
 ZRV  C6   C  CR16  0  -0.240  117.7153   6.8874  100.0885
 ZRV  F    F  F     0  -0.296  115.3070   6.4069   97.4541
 ZRV  C5   C  CR6   0  -0.263  116.5072   6.5652   99.4727
 ZRV  C4   C  C     0   0.522  115.3139   6.1389  100.2723
 ZRV  O    O  O     0  -0.474  114.2104   6.6261  100.0792
 ZRV  N    N  NH1   0  -0.627  115.5762   5.2304  101.2235
 ZRV  C    C  CH3   0  -0.669  113.3053   2.5311  103.9525
 ZRV  H1   H  HCH2  0   0.216  112.0349   3.8123  102.7742
 ZRV  H2   H  HCH2  0   0.227  112.2192   2.1992  102.1327
 ZRV  H3   H  HCH2  0   0.219  114.5644   2.7008  101.4645
 ZRV  H4   H  HCH2  0   0.232  113.3857   3.7392  100.6829
 ZRV  H5   H  HCH2  0   0.240  113.8721   5.5391  102.3619
 ZRV  H6   H  HCH2  0   0.251  115.0984   4.5205  103.0893
 ZRV  H7   H  HCR6  0   0.265  119.6984   7.6406   99.8848
 ZRV  H8   H  HCR6  0   0.285  117.3855   7.3083   96.2763
 ZRV  H9   H  HCR6  0   0.299  118.5227   9.5584   96.2937
 ZRV  H10  H  HCR6  0   0.286  123.1656   7.9421   96.7655
 ZRV  H11  H  HCH1  0   0.271  122.3817  15.1018   92.1290
 ZRV  H12  H  HCH2  0   0.260  123.2585  13.0793   89.9569
 ZRV  H13  H  HCH2  0   0.261  123.4503  14.8875   89.8925
 ZRV  H14  H  HCH2  0   0.255  120.9293  15.1361   90.1059
 ZRV  H15  H  HCH2  0   0.256  120.7763  13.3215   90.1738
 ZRV  H16  H  HCR6  0   0.255  114.9203   8.1629   93.2829
 ZRV  H17  H  HNH1  0   0.411  123.0224  12.3656   92.3442
 ZRV  H18  H  HNH1  0   0.418  118.9816  12.2155   94.0044
 ZRV  H19  H  HCR6  0   0.272  119.1543   8.7831   93.3520
 ZRV  H20  H  HCR6  0   0.259  117.2250   7.3477   92.8767
 ZRV  H21  H  HCR6  0   0.258  114.5777  10.4502   94.1744
 ZRV  H22  H  HCR6  0   0.266  116.5141  11.8762   94.7096
 ZRV  H23  H  HCR6  0   0.264  123.5782  11.6201   94.1753
 ZRV  H24  H  HCR6  0   0.280  117.8088   6.7931  101.1630
 ZRV  H25  H  HNH1  0   0.406  116.4861   4.7982  101.2442
 ZRV  H26  H  HCH3  0   0.230  112.5091   2.1035  104.5625
 ZRV  H27  H  HCH3  0   0.217  114.0655   1.7600  103.8132
 ZRV  H28  H  HCH3  0   0.222  113.7568   3.3374  104.5317
 ZRV  C19  C  C     0   0.569  121.2610  12.7550   93.3083

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
 ZRV  C22  C21  single    1.498  0.020  1.498
 ZRV  C22  C20  single    1.497  0.020  1.497
 ZRV  C21  C20  single    1.492  0.020  1.492
 ZRV  C20  N2   single    1.427  0.020  1.427
 ZRV  N2   C19  single    1.343  0.020  1.343
 ZRV  O1   C19  double    1.230  0.020  1.230
 ZRV  C19  C18  single    1.487  0.020  1.487
 ZRV  C28  C27  aromatic  1.389  0.020  1.389
 ZRV  C28  C29  aromatic  1.386  0.020  1.386
 ZRV  C27  C26  aromatic  1.388  0.020  1.388
 ZRV  C29  C24  aromatic  1.394  0.020  1.394
 ZRV  C18  C17  aromatic  1.409  0.020  1.409
 ZRV  C18  C23  aromatic  1.399  0.020  1.399
 ZRV  C17  N1   aromatic  1.304  0.020  1.304
 ZRV  C26  C25  aromatic  1.387  0.020  1.387
 ZRV  C24  C25  aromatic  1.393  0.020  1.393
 ZRV  C24  N3   single    1.405  0.020  1.405
 ZRV  N3   C23  single    1.361  0.020  1.361
 ZRV  C23  C13  aromatic  1.433  0.020  1.433
 ZRV  N1   C14  aromatic  1.353  0.020  1.353
 ZRV  C13  C14  aromatic  1.414  0.020  1.414
 ZRV  C13  C12  aromatic  1.409  0.020  1.409
 ZRV  C14  C15  aromatic  1.411  0.020  1.411
 ZRV  C12  C11  aromatic  1.373  0.020  1.373
 ZRV  C15  C16  aromatic  1.361  0.020  1.361
 ZRV  C11  C16  aromatic  1.410  0.020  1.410
 ZRV  C11  C8   single    1.476  0.020  1.476
 ZRV  C16  F1   single    1.337  0.020  1.337
 ZRV  C9   C8   aromatic  1.393  0.020  1.393
 ZRV  C9   C10  aromatic  1.380  0.020  1.380
 ZRV  F    C10  single    1.337  0.020  1.337
 ZRV  C8   C7   aromatic  1.394  0.020  1.394
 ZRV  C10  C5   aromatic  1.388  0.020  1.388
 ZRV  C7   C6   aromatic  1.384  0.020  1.384
 ZRV  C5   C6   aromatic  1.394  0.020  1.394
 ZRV  C5   C4   single    1.498  0.020  1.498
 ZRV  O    C4   double    1.222  0.020  1.222
 ZRV  C4   N    single    1.341  0.020  1.341
 ZRV  C1   C2   single    1.526  0.020  1.526
 ZRV  C1   C    single    1.524  0.020  1.524
 ZRV  C2   C3   single    1.525  0.020  1.525
 ZRV  N    C3   single    1.448  0.020  1.448
 ZRV  C1   H1   single    0.970  0.020  1.090
 ZRV  C1   H2   single    0.970  0.020  1.090
 ZRV  C2   H3   single    0.970  0.020  1.090
 ZRV  C2   H4   single    0.970  0.020  1.090
 ZRV  C3   H5   single    0.970  0.020  1.090
 ZRV  C3   H6   single    0.970  0.020  1.090
 ZRV  C7   H7   single    0.930  0.020  1.080
 ZRV  C9   H8   single    0.930  0.020  1.080
 ZRV  C12  H9   single    0.930  0.020  1.080
 ZRV  C15  H10  single    0.930  0.020  1.080
 ZRV  C20  H11  single    0.970  0.020  1.090
 ZRV  C21  H12  single    0.970  0.020  1.090
 ZRV  C21  H13  single    0.970  0.020  1.090
 ZRV  C22  H14  single    0.970  0.020  1.090
 ZRV  C22  H15  single    0.970  0.020  1.090
 ZRV  C27  H16  single    0.930  0.020  1.080
 ZRV  N2   H17  single    0.860  0.020  1.020
 ZRV  N3   H18  single    0.890  0.020  1.040
 ZRV  C29  H19  single    0.930  0.020  1.080
 ZRV  C28  H20  single    0.930  0.020  1.080
 ZRV  C26  H21  single    0.930  0.020  1.080
 ZRV  C25  H22  single    0.930  0.020  1.080
 ZRV  C17  H23  single    0.930  0.020  1.080
 ZRV  C6   H24  single    0.930  0.020  1.080
 ZRV  N    H25  single    0.860  0.020  1.020
 ZRV  C    H26  single    0.970  0.020  1.090
 ZRV  C    H27  single    0.970  0.020  1.090
 ZRV  C    H28  single    0.970  0.020  1.090

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
 ZRV  H2   C1   H1   105.92  3.000
 ZRV  H2   C1   C    109.01  3.000
 ZRV  H1   C1   C    109.68  3.000
 ZRV  H2   C1   C2   108.40  3.000
 ZRV  H1   C1   C2   109.41  3.000
 ZRV  C    C1   C2   114.11  3.000
 ZRV  H4   C2   H3   106.68  3.000
 ZRV  H4   C2   C3   108.76  3.000
 ZRV  H3   C2   C3   109.26  3.000
 ZRV  H4   C2   C1   109.34  3.000
 ZRV  H3   C2   C1   109.59  3.000
 ZRV  C3   C2   C1   113.01  3.000
 ZRV  H6   C3   H5   106.93  3.000
 ZRV  H6   C3   N    107.11  3.000
 ZRV  H5   C3   N    108.63  3.000
 ZRV  H6   C3   C2   110.69  3.000
 ZRV  H5   C3   C2   110.02  3.000
 ZRV  N    C3   C2   113.22  3.000
 ZRV  H7   C7   C6   119.14  3.000
 ZRV  H7   C7   C8   120.59  3.000
 ZRV  C6   C7   C8   120.22  3.000
 ZRV  C11  C8   C9   119.42  3.000
 ZRV  C9   C8   C7   119.01  3.000
 ZRV  C11  C8   C7   121.49  3.000
 ZRV  H8   C9   C10  119.58  3.000
 ZRV  H8   C9   C8   120.83  3.000
 ZRV  C10  C9   C8   119.59  3.000
 ZRV  C5   C10  F    119.50  3.000
 ZRV  C5   C10  C9   122.51  3.000
 ZRV  F    C10  C9   117.98  3.000
 ZRV  C16  C11  C12  117.27  3.000
 ZRV  C16  C11  C8   122.54  3.000
 ZRV  C12  C11  C8   120.18  3.000
 ZRV  H9   C12  C13  119.90  3.000
 ZRV  H9   C12  C11  117.75  3.000
 ZRV  C13  C12  C11  122.29  3.000
 ZRV  C23  C13  C14  118.37  3.000
 ZRV  C14  C13  C12  118.56  3.000
 ZRV  C23  C13  C12  122.95  3.000
 ZRV  N1   C14  C15  117.82  3.000
 ZRV  C15  C14  C13  119.13  3.000
 ZRV  N1   C14  C13  123.02  3.000
 ZRV  H10  C15  C16  121.04  3.000
 ZRV  H10  C15  C14  119.36  3.000
 ZRV  C16  C15  C14  119.60  3.000
 ZRV  F1   C16  C15  119.03  3.000
 ZRV  F1   C16  C11  118.18  3.000
 ZRV  C15  C16  C11  122.78  3.000
 ZRV  H11  C20  N2   114.67  3.000
 ZRV  H11  C20  C22  116.96  3.000
 ZRV  N2   C20  C22  119.64  3.000
 ZRV  H11  C20  C21  117.12  3.000
 ZRV  N2   C20  C21  117.63  3.000
 ZRV  C22  C20  C21   60.15  3.000
 ZRV  H13  C21  H12  114.38  3.000
 ZRV  H13  C21  C22  118.93  3.000
 ZRV  H12  C21  C22  117.69  3.000
 ZRV  H13  C21  C20  117.58  3.000
 ZRV  H12  C21  C20  117.69  3.000
 ZRV  C22  C21  C20   60.07  3.000
 ZRV  H15  C22  H14  114.70  3.000
 ZRV  H15  C22  C21  117.64  3.000
 ZRV  H14  C22  C21  118.79  3.000
 ZRV  H15  C22  C20  117.47  3.000
 ZRV  H14  C22  C20  117.64  3.000
 ZRV  C21  C22  C20   59.78  3.000
 ZRV  C25  C24  C29  119.42  3.000
 ZRV  C25  C24  N3   118.59  3.000
 ZRV  C29  C24  N3   121.97  3.000
 ZRV  H16  C27  C26  120.38  3.000
 ZRV  H16  C27  C28  120.34  3.000
 ZRV  C26  C27  C28  119.28  3.000
 ZRV  H17  N2   C20  117.73  3.000
 ZRV  H17  N2   C19  120.31  3.000
 ZRV  C20  N2   C19  121.96  3.000
 ZRV  C17  C18  C23  118.10  3.000
 ZRV  C23  C18  C19  120.96  3.000
 ZRV  C17  C18  C19  120.94  3.000
 ZRV  N3   C23  C18  121.49  3.000
 ZRV  N3   C23  C13  121.28  3.000
 ZRV  C18  C23  C13  117.20  3.000
 ZRV  H18  N3   C23  113.56  3.000
 ZRV  H18  N3   C24  116.16  3.000
 ZRV  C23  N3   C24  126.27  3.000
 ZRV  H19  C29  C28  119.65  3.000
 ZRV  H19  C29  C24  120.38  3.000
 ZRV  C28  C29  C24  119.96  3.000
 ZRV  H20  C28  C29  119.26  3.000
 ZRV  H20  C28  C27  120.07  3.000
 ZRV  C29  C28  C27  120.66  3.000
 ZRV  H21  C26  C25  119.40  3.000
 ZRV  H21  C26  C27  120.13  3.000
 ZRV  C25  C26  C27  120.47  3.000
 ZRV  H22  C25  C26  120.22  3.000
 ZRV  H22  C25  C24  119.59  3.000
 ZRV  C26  C25  C24  120.18  3.000
 ZRV  H23  C17  N1   115.10  3.000
 ZRV  H23  C17  C18  119.10  3.000
 ZRV  N1   C17  C18  125.80  3.000
 ZRV  C17  N1   C14  117.17  3.000
 ZRV  H24  C6   C5   119.55  3.000
 ZRV  H24  C6   C7   118.90  3.000
 ZRV  C5   C6   C7   121.52  3.000
 ZRV  C4   C5   C6   121.35  3.000
 ZRV  C4   C5   C10  121.38  3.000
 ZRV  C6   C5   C10  117.15  3.000
 ZRV  N    C4   O    123.98  3.000
 ZRV  N    C4   C5   114.55  3.000
 ZRV  O    C4   C5   121.44  3.000
 ZRV  H25  N    C4   118.79  3.000
 ZRV  H25  N    C3   117.44  3.000
 ZRV  C4   N    C3   123.51  3.000
 ZRV  H28  C    H27  107.55  3.000
 ZRV  H28  C    H26  107.17  3.000
 ZRV  H27  C    H26  107.63  3.000
 ZRV  H28  C    C1   112.28  3.000
 ZRV  H27  C    C1   110.98  3.000
 ZRV  H26  C    C1   111.02  3.000
 ZRV  C18  C19  N2   117.00  3.000
 ZRV  C18  C19  O1   121.44  3.000
 ZRV  N2   C19  O1   121.57  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
 ZRV  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 ZRV  CONST_04  C10  C5   C6   C7      0.00   0.0  0
 ZRV  CONST_05  C13  C12  C11  C8    180.00   0.0  0
 ZRV  CONST_06  C15  C16  C11  C8    180.00   0.0  0
 ZRV  CONST_07  C5   C10  C9   C8      0.00   0.0  0
 ZRV  CONST_08  C5   C6   C7   C8      0.00   0.0  0
 ZRV  CONST_11  C6   C7   C8   C9      0.00   0.0  0
 ZRV  CONST_12  C6   C5   C10  C9      0.00   0.0  0
 ZRV  CONST_13  C11  C8   C9   C10   180.00   0.0  0
 ZRV  CONST_14  C23  C13  C12  C11   180.00   0.0  0
 ZRV  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 ZRV  CONST_16  C14  C15  C16  C11     0.00   0.0  0
 ZRV  CONST_17  C6   C7   C8   C11   180.00   0.0  0
 ZRV  CONST_18  C18  C23  C13  C12   180.00   0.0  0
 ZRV  CONST_19  N1   C14  C13  C12   180.00   0.0  0
 ZRV  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 ZRV  CONST_21  C15  C16  C11  C12     0.00   0.0  0
 ZRV  CONST_22  C17  C18  C23  C13     0.00   0.0  0
 ZRV  CONST_23  C17  N1   C14  C13     0.00   0.0  0
 ZRV  CONST_24  C16  C15  C14  C13     0.00   0.0  0
 ZRV  CONST_25  C16  C11  C12  C13     0.00   0.0  0
 ZRV  CONST_26  C18  C17  N1   C14     0.00   0.0  0
 ZRV  CONST_27  C18  C23  C13  C14     0.00   0.0  0
 ZRV  CONST_28  C17  N1   C14  C15   180.00   0.0  0
 ZRV  CONST_29  C23  C13  C14  C15   180.00   0.0  0
 ZRV  CONST_30  N1   C14  C15  C16   180.00   0.0  0
 ZRV  CONST_31  C27  C28  C29  C24     0.00   0.0  0
 ZRV  CONST_32  C27  C26  C25  C24     0.00   0.0  0
 ZRV  CONST_33  N1   C17  C18  C23     0.00   0.0  0
 ZRV  CONST_34  N1   C14  C13  C23     0.00   0.0  0
 ZRV  CONST_35  C26  C27  C28  C29     0.00   0.0  0
 ZRV  CONST_36  C26  C25  C24  C29     0.00   0.0  0
 ZRV  CONST_37  C25  C26  C27  C28     0.00   0.0  0
 ZRV  CONST_38  C25  C24  C29  C28     0.00   0.0  0
 ZRV  CONST_39  C4   C5   C6   C7    180.00   0.0  0
 ZRV  CONST_40  F1   C16  C11  C8      0.00   0.0  0
 ZRV  CONST_41  F    C10  C9   C8    180.00   0.0  0
 ZRV  CONST_42  C4   C5   C10  C9    180.00   0.0  0
 ZRV  CONST_43  N3   C23  C13  C12     0.00   0.0  0
 ZRV  CONST_44  F1   C16  C11  C12   180.00   0.0  0
 ZRV  CONST_45  C19  C18  C23  C13   180.00   0.0  0
 ZRV  CONST_46  N3   C23  C13  C14   180.00   0.0  0
 ZRV  CONST_47  F1   C16  C15  C14   180.00   0.0  0
 ZRV  CONST_48  N1   C17  C18  C19   180.00   0.0  0
 ZRV  CONST_49  C28  C29  C24  N3    180.00   0.0  0
 ZRV  CONST_50  C26  C25  C24  N3    180.00   0.0  0
 ZRV  CONST_51  C17  C18  C23  N3    180.00   0.0  0
 ZRV  CONST_52  F    C10  C5   C6    180.00   0.0  0
 ZRV  CONST_53  H8   C9   C8   C7    180.00   0.0  0
 ZRV  CONST_54  H9   C12  C11  C8      0.00   0.0  0
 ZRV  CONST_55  H24  C6   C7   C8    180.00   0.0  0
 ZRV  CONST_56  H7   C7   C8   C9    180.00   0.0  0
 ZRV  CONST_57  H24  C6   C5   C10   180.00   0.0  0
 ZRV  CONST_58  H10  C15  C16  C11   180.00   0.0  0
 ZRV  CONST_59  H8   C9   C8   C11     0.00   0.0  0
 ZRV  CONST_60  H7   C7   C8   C11     0.00   0.0  0
 ZRV  CONST_61  H10  C15  C14  C13   180.00   0.0  0
 ZRV  CONST_62  H23  C17  N1   C14   180.00   0.0  0
 ZRV  CONST_63  H9   C12  C13  C14   180.00   0.0  0
 ZRV  CONST_64  H9   C12  C11  C16   180.00   0.0  0
 ZRV  CONST_65  H20  C28  C29  C24   180.00   0.0  0
 ZRV  CONST_66  H21  C26  C25  C24   180.00   0.0  0
 ZRV  CONST_67  H19  C29  C28  C27   180.00   0.0  0
 ZRV  CONST_68  H22  C25  C26  C27   180.00   0.0  0
 ZRV  CONST_69  H23  C17  C18  C23   180.00   0.0  0
 ZRV  CONST_70  H9   C12  C13  C23     0.00   0.0  0
 ZRV  CONST_71  H16  C27  C28  C29   180.00   0.0  0
 ZRV  CONST_72  H22  C25  C24  C29   180.00   0.0  0
 ZRV  CONST_73  H21  C26  C27  C28   180.00   0.0  0
 ZRV  CONST_74  H20  C28  C27  C26   180.00   0.0  0
 ZRV  CONST_75  H16  C27  C26  C25   180.00   0.0  0
 ZRV  CONST_76  H19  C29  C24  C25   180.00   0.0  0
 ZRV  CONST_77  H10  C15  C14  N1      0.00   0.0  0
 ZRV  CONST_78  H8   C9   C10  C5    180.00   0.0  0
 ZRV  CONST_79  H7   C7   C6   C5    180.00   0.0  0
 ZRV  CONST_80  C18  C19  N2   C20   180.00   0.0  0
 ZRV  CONST_81  C5   C4   N    C3    180.00   0.0  0
 ZRV  CONST_82  O1   C19  N2   C20     0.00   0.0  0
 ZRV  CONST_83  H17  N2   C19  C18     0.00   0.0  0
 ZRV  CONST_84  H25  N    C4   C5      0.00   0.0  0
 ZRV  CONST_85  O    C4   N    C3      0.00   0.0  0
 ZRV  CONST_86  H17  N2   C19  O1    180.00   0.0  0
 ZRV  CONST_87  H25  N    C4   O     180.00   0.0  0
 ZRV  Var_01    C24  N3   C23  C13   -43.03  30.0  1
 ZRV  Var_02    N2   C20  C22  C21  -106.78  30.0  1
 ZRV  Var_03    C18  C23  N3   C24   138.84  30.0  2
 ZRV  Var_04    C29  C24  N3   C23   -26.73  30.0  2
 ZRV  Var_05    C25  C24  N3   C23   154.91  30.0  2
 ZRV  Var_06    H12  C21  C22  C20   107.66  30.0  1
 ZRV  Var_07    H13  C21  C22  C20  -106.99  30.0  1
 ZRV  Var_08    H14  C22  C21  C20   107.01  30.0  1
 ZRV  Var_09    H15  C22  C21  C20  -107.31  30.0  1
 ZRV  Var_10    H11  C20  C22  C21   107.33  30.0  1
 ZRV  Var_11    O    C4   C5   C10   -43.76  30.0  2
 ZRV  Var_12    N    C4   C5   C10   138.35  30.0  2
 ZRV  Var_13    C22  C20  N2   C19   -78.34  30.0  2
 ZRV  Var_14    C21  C20  N2   C19  -147.95  30.0  2
 ZRV  Var_15    C17  C18  C19  O1   -152.22  30.0  2
 ZRV  Var_16    C23  C18  C19  O1     27.45  30.0  2
 ZRV  Var_17    C17  C18  C19  N2     27.50  30.0  2
 ZRV  Var_18    C23  C18  C19  N2   -152.82  30.0  2
 ZRV  Var_19    O    C4   C5   C6    132.18  30.0  2
 ZRV  Var_20    N    C4   C5   C6    -45.70  30.0  2
 ZRV  Var_21    H18  N3   C23  C13   160.55  30.0  1
 ZRV  Var_22    H17  N2   C20  C21    31.71  30.0  3
 ZRV  Var_23    H17  N2   C20  C22   101.31  30.0  3
 ZRV  Var_24    H14  C22  C20  N2    144.31  30.0  1
 ZRV  Var_25    H15  C22  C20  N2      0.81  30.0  1
 ZRV  Var_26    H12  C21  C20  N2      2.40  30.0  1
 ZRV  Var_27    H13  C21  C20  N2   -140.72  30.0  1
 ZRV  Var_28    H18  N3   C23  C18   -17.58  30.0  1
 ZRV  Var_29    H18  N3   C24  C29   129.16  30.0  2
 ZRV  Var_30    H18  N3   C24  C25   -49.20  30.0  2
 ZRV  Var_31    H11  C20  N2   C19    68.29  30.0  2
 ZRV  Var_32    N    C3   C2   C1   -178.17  30.0  3
 ZRV  Var_33    C4   N    C3   C2     90.00  30.0  2
 ZRV  Var_34    C    C1   C2   C3    -64.13  30.0  1
 ZRV  Var_35    H5   C3   C2   C1    -56.41  30.0  3
 ZRV  Var_36    H6   C3   C2   C1     61.55  30.0  3
 ZRV  Var_37    H26  C    C1   C2   -174.40  30.0  3
 ZRV  Var_38    H27  C    C1   C2    -54.74  30.0  3
 ZRV  Var_39    H28  C    C1   C2     65.66  30.0  3
 ZRV  Var_40    H25  N    C3   C2    -84.06  30.0  2
 ZRV  Var_41    H1   C1   C2   C3     59.15  30.0  1
 ZRV  Var_42    H2   C1   C2   C3    174.21  30.0  1
 ZRV  Var_43    H5   C3   N    C4    -32.54  30.0  3
 ZRV  Var_44    H6   C3   N    C4   -147.71  30.0  3
 ZRV  Var_45    H3   C2   C3   N      59.54  30.0  2
 ZRV  Var_46    H4   C2   C3   N     -56.55  30.0  2
 ZRV  Var_47    H3   C2   C1   C      57.98  30.0  3
 ZRV  Var_48    H4   C2   C1   C     174.58  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
 ZRV  chir_01  C20  C22  C21  N2  both

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
 ZRV  plan-1  C7   0.020
 ZRV  plan-1  C8   0.020
 ZRV  plan-1  C9   0.020
 ZRV  plan-1  C10  0.020
 ZRV  plan-1  C11  0.020
 ZRV  plan-1  C6   0.020
 ZRV  plan-1  F    0.020
 ZRV  plan-1  C5   0.020
 ZRV  plan-1  C4   0.020
 ZRV  plan-1  H7   0.020
 ZRV  plan-1  H8   0.020
 ZRV  plan-1  H24  0.020
 ZRV  plan-2  C24  0.020
 ZRV  plan-2  C27  0.020
 ZRV  plan-2  N3   0.020
 ZRV  plan-2  C29  0.020
 ZRV  plan-2  C28  0.020
 ZRV  plan-2  C26  0.020
 ZRV  plan-2  C25  0.020
 ZRV  plan-2  H16  0.020
 ZRV  plan-2  H19  0.020
 ZRV  plan-2  H20  0.020
 ZRV  plan-2  H21  0.020
 ZRV  plan-2  H22  0.020
 ZRV  plan-3  C8   0.020
 ZRV  plan-3  C11  0.020
 ZRV  plan-3  C12  0.020
 ZRV  plan-3  C13  0.020
 ZRV  plan-3  C14  0.020
 ZRV  plan-3  C15  0.020
 ZRV  plan-3  C16  0.020
 ZRV  plan-3  C18  0.020
 ZRV  plan-3  C23  0.020
 ZRV  plan-3  N3   0.020
 ZRV  plan-3  C17  0.020
 ZRV  plan-3  N1   0.020
 ZRV  plan-3  F1   0.020
 ZRV  plan-3  H9   0.020
 ZRV  plan-3  H10  0.020
 ZRV  plan-3  H23  0.020
 ZRV  plan-3  C19  0.020
 ZRV  plan-4  C20  0.020
 ZRV  plan-4  O1   0.020
 ZRV  plan-4  N2   0.020
 ZRV  plan-4  C18  0.020
 ZRV  plan-4  H17  0.020
 ZRV  plan-4  C19  0.020
 ZRV  plan-5  C3   0.020
 ZRV  plan-5  C5   0.020
 ZRV  plan-5  C4   0.020
 ZRV  plan-5  O    0.020
 ZRV  plan-5  N    0.020
 ZRV  plan-5  H25  0.020

