# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 21:24:36 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
#
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
 V4Q  V4Q  "N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide"
  ligand  62  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_V4Q
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
 V4Q  C4   C  CR16  0  -0.287  -18.3393   7.0654  -26.8321
 V4Q  C14  C  CR16  0  -0.287   -8.3767  -1.9757  -28.7238
 V4Q  C5   C  CR16  0  -0.271  -17.6283   5.8860  -26.7012
 V4Q  C6   C  CR6   0   0.139  -16.2749   5.8669  -27.0185
 V4Q  C11  C  C     0  -0.092  -11.3123   1.0251  -26.2594
 V4Q  C7   C  CR5   0   0.433  -15.5245   4.6185  -26.9039
 V4Q  C8   C  CR5   0   0.458  -13.9859   3.0919  -26.9725
 V4Q  C9   C  C     0  -0.386  -12.6960   2.4035  -27.1979
 V4Q  C10  C  C     0  -0.416  -12.6745   0.8808  -26.9709
 V4Q  C13  C  CR6   0  -0.105   -8.6486  -0.6820  -28.3459
 V4Q  N1   N  N     0  -0.330  -16.0297   3.5038  -26.4554
 V4Q  N2   N  N     0  -0.323  -15.0719   2.5529  -26.4990
 V4Q  C3   C  CR6   0   0.319  -17.6722   8.2018  -27.2817
 V4Q  N3   N  NH1   0  -0.684  -10.1732   0.7605  -27.1023
 V4Q  C2   C  CH2   0  -0.195  -19.6223   9.5597  -27.2382
 V4Q  O1   O  O2    0  -0.457  -18.2258   9.4014  -27.4760
 V4Q  O2   O  O     0  -0.487  -10.5243  -1.4559  -27.1203
 V4Q  C15  C  CR16  0  -0.231   -7.2770  -2.3080  -29.5347
 V4Q  C16  C  CR16  0  -0.296   -6.4254  -1.3367  -29.9766
 V4Q  C17  C  CR66  0   0.232   -6.6599   0.0065  -29.6173
 V4Q  N4   N  N     0  -0.370   -5.8047   0.9540  -30.0646
 V4Q  C18  C  CR16  0  -0.120   -6.0408   2.1880  -29.7249
 V4Q  C19  C  CR16  0  -0.081   -7.1475   2.5372  -28.9192
 V4Q  N5   N  N     0  -0.440   -7.9815   1.6413  -28.4762
 V4Q  C20  C  CR66  0   0.279   -7.7722   0.3454  -28.8038
 V4Q  C21  C  C     0  -0.462  -11.5847   2.5334  -26.1254
 V4Q  N6   N  NR5   0  -0.592  -14.2172   4.4110  -27.2413
 V4Q  C22  C  CR6   0   0.110  -13.2633   5.2998  -27.7902
 V4Q  C23  C  CR16  0  -0.249  -12.2057   5.7659  -27.0274
 V4Q  C24  C  CR16  0  -0.271  -11.2513   6.5950  -27.5996
 V4Q  C25  C  CR16  0  -0.230  -11.3628   6.9610  -28.9333
 V4Q  C26  C  CR16  0  -0.422  -12.4251   6.5056  -29.7043
 V4Q  C27  C  CR6   0   0.563  -13.3592   5.6783  -29.1198
 V4Q  F1   F  F     0  -0.295  -14.3970   5.2346  -29.8330
 V4Q  N7   N  N     0  -0.410  -15.6360   6.9578  -27.4315
 V4Q  C28  C  CR16  0  -0.153  -16.3049   8.0843  -27.5601
 V4Q  H6   H  HCR6  0   0.298  -19.3925   7.0778  -26.5873
 V4Q  H7   H  HCR6  0   0.277  -18.1247   4.9884  -26.3601
 V4Q  H11  H  H     0   0.260  -11.2193   0.4772  -25.3200
 V4Q  H8   H  H     0   0.288  -12.3035   2.6641  -28.1841
 V4Q  H10  H  H     0   0.248  -13.4490   0.5621  -26.2747
 V4Q  H9   H  H     0   0.255  -12.7133   0.2500  -27.8570
 V4Q  H12  H  HNH1  0   0.423   -9.5679   1.5147  -27.4109
 V4Q  H1   H  HCH3  0   0.240  -21.0710  11.1117  -27.4296
 V4Q  H2   H  HCH3  0   0.237  -19.4654  11.7037  -27.0109
 V4Q  H3   H  HCH3  0   0.237  -19.8153  11.1706  -28.6638
 V4Q  H4   H  HCH2  0   0.232  -19.8452   9.3628  -26.1845
 V4Q  H5   H  HCH2  0   0.231  -20.1885   8.8403  -27.8386
 V4Q  H14  H  HCR6  0   0.274   -7.1126  -3.3429  -29.8025
 V4Q  H15  H  HCR6  0   0.278   -5.5710  -1.5666  -30.5995
 V4Q  H16  H  HCR6  0   0.283   -5.3616   2.9555  -30.0774
 V4Q  H17  H  HCR6  0   0.286   -7.3256   3.5719  -28.6517
 V4Q  H18  H  H     0   0.260  -10.7616   3.2145  -26.3438
 V4Q  H19  H  H     0   0.262  -11.9886   2.7779  -25.1432
 V4Q  H20  H  HCR6  0   0.286  -12.1379   5.4826  -25.9850
 V4Q  H21  H  HCR6  0   0.270  -10.4261   6.9566  -27.0017
 V4Q  H22  H  HCR6  0   0.274  -10.6224   7.6085  -29.3832
 V4Q  H23  H  HCR6  0   0.288  -12.5263   6.7886  -30.7439
 V4Q  H24  H  HCR6  0   0.267  -15.7521   8.9533  -27.9030
 V4Q  C12  C  C     0   0.561   -9.8616  -0.4859  -27.4712
 V4Q  H13  H  HCR6  0   0.273   -9.0313  -2.7670  -28.3867
 V4Q  C1   C  CH3   0  -0.680  -20.0058  10.9709  -27.6097

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
 V4Q  C26  C25  aromatic  1.389  0.020  1.389
 V4Q  C26  C27  aromatic  1.378  0.020  1.378
 V4Q  F1   C27  single    1.335  0.020  1.335
 V4Q  C18  N4   aromatic  1.302  0.020  1.302
 V4Q  C18  C19  aromatic  1.413  0.020  1.413
 V4Q  N4   C17  aromatic  1.353  0.020  1.353
 V4Q  C25  C24  aromatic  1.388  0.020  1.388
 V4Q  C27  C22  aromatic  1.386  0.020  1.386
 V4Q  C19  N5   aromatic  1.302  0.020  1.302
 V4Q  C17  C16  aromatic  1.410  0.020  1.410
 V4Q  C17  C20  aromatic  1.419  0.020  1.419
 V4Q  C16  C15  aromatic  1.365  0.020  1.365
 V4Q  N5   C20  aromatic  1.353  0.020  1.353
 V4Q  C20  C13  aromatic  1.426  0.020  1.426
 V4Q  C15  C14  aromatic  1.406  0.020  1.406
 V4Q  C24  C23  aromatic  1.388  0.020  1.388
 V4Q  C22  C23  aromatic  1.385  0.020  1.385
 V4Q  C22  N6   single    1.415  0.020  1.415
 V4Q  C13  C14  aromatic  1.375  0.020  1.375
 V4Q  C13  C12  single    1.508  0.020  1.508
 V4Q  C9   C10  single    1.540  0.020  1.540
 V4Q  C9   C8   single    1.479  0.020  1.479
 V4Q  C9   C21  single    1.550  0.020  1.550
 V4Q  C10  C11  single    1.544  0.020  1.544
 V4Q  C5   C4   aromatic  1.383  0.020  1.383
 V4Q  C5   C6   aromatic  1.390  0.020  1.390
 V4Q  C4   C3   aromatic  1.392  0.020  1.392
 V4Q  N6   C8   aromatic  1.366  0.020  1.366
 V4Q  N6   C7   aromatic  1.366  0.020  1.366
 V4Q  N3   C12  single    1.337  0.020  1.337
 V4Q  N3   C11  single    1.442  0.020  1.442
 V4Q  C8   N2   aromatic  1.302  0.020  1.302
 V4Q  C12  O2   double    1.226  0.020  1.226
 V4Q  C7   C6   single    1.461  0.020  1.461
 V4Q  C7   N1   aromatic  1.303  0.020  1.303
 V4Q  C6   N7   aromatic  1.330  0.020  1.330
 V4Q  C21  C11  single    1.539  0.020  1.539
 V4Q  C2   C1   single    1.509  0.020  1.509
 V4Q  C2   O1   single    1.425  0.020  1.425
 V4Q  N2   N1   aromatic  1.350  0.020  1.350
 V4Q  C3   O1   single    1.335  0.020  1.335
 V4Q  C3   C28  aromatic  1.400  0.020  1.400
 V4Q  N7   C28  aromatic  1.316  0.020  1.316
 V4Q  C4   H6   single    0.930  0.020  1.080
 V4Q  C14  H13  single    0.930  0.020  1.080
 V4Q  C5   H7   single    0.930  0.020  1.080
 V4Q  C11  H11  single    0.970  0.020  1.090
 V4Q  C9   H8   single    0.970  0.020  1.090
 V4Q  C10  H10  single    0.970  0.020  1.090
 V4Q  C10  H9   single    0.970  0.020  1.090
 V4Q  N3   H12  single    0.860  0.020  1.020
 V4Q  C1   H1   single    0.970  0.020  1.090
 V4Q  C1   H2   single    0.970  0.020  1.090
 V4Q  C1   H3   single    0.970  0.020  1.090
 V4Q  C2   H4   single    0.970  0.020  1.090
 V4Q  C2   H5   single    0.970  0.020  1.090
 V4Q  C15  H14  single    0.930  0.020  1.080
 V4Q  C16  H15  single    0.930  0.020  1.080
 V4Q  C18  H16  single    0.930  0.020  1.080
 V4Q  C19  H17  single    0.930  0.020  1.080
 V4Q  C21  H18  single    0.970  0.020  1.090
 V4Q  C21  H19  single    0.970  0.020  1.090
 V4Q  C23  H20  single    0.930  0.020  1.080
 V4Q  C24  H21  single    0.930  0.020  1.080
 V4Q  C25  H22  single    0.930  0.020  1.080
 V4Q  C26  H23  single    0.930  0.020  1.080
 V4Q  C28  H24  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
 V4Q  H6   C4   C3   122.04  3.000
 V4Q  H6   C4   C5   119.27  3.000
 V4Q  C3   C4   C5   118.69  3.000
 V4Q  H13  C14  C15  118.71  3.000
 V4Q  H13  C14  C13  118.91  3.000
 V4Q  C15  C14  C13  122.38  3.000
 V4Q  H7   C5   C6   120.51  3.000
 V4Q  H7   C5   C4   120.12  3.000
 V4Q  C6   C5   C4   119.38  3.000
 V4Q  N7   C6   C7   118.58  3.000
 V4Q  N7   C6   C5   121.82  3.000
 V4Q  C7   C6   C5   119.60  3.000
 V4Q  H11  C11  C21  115.61  3.000
 V4Q  H11  C11  N3   110.11  3.000
 V4Q  C21  C11  N3   111.76  3.000
 V4Q  H11  C11  C10  115.15  3.000
 V4Q  C21  C11  C10   88.60  3.000
 V4Q  N3   C11  C10  114.25  3.000
 V4Q  N6   C7   N1   109.03  3.000
 V4Q  N1   C7   C6   123.96  3.000
 V4Q  N6   C7   C6   127.01  3.000
 V4Q  N6   C8   N2   109.28  3.000
 V4Q  N2   C8   C9   126.18  3.000
 V4Q  N6   C8   C9   124.54  3.000
 V4Q  H8   C9   C21  110.30  3.000
 V4Q  H8   C9   C10  111.33  3.000
 V4Q  C21  C9   C10   88.33  3.000
 V4Q  H8   C9   C8   109.85  3.000
 V4Q  C21  C9   C8   118.74  3.000
 V4Q  C10  C9   C8   116.73  3.000
 V4Q  H9   C10  H10  109.00  3.000
 V4Q  H9   C10  C9   116.92  3.000
 V4Q  H10  C10  C9   111.94  3.000
 V4Q  H9   C10  C11  117.45  3.000
 V4Q  H10  C10  C11  111.12  3.000
 V4Q  C9   C10  C11   89.30  3.000
 V4Q  C20  C13  C12  125.93  3.000
 V4Q  C12  C13  C14  116.16  3.000
 V4Q  C20  C13  C14  117.91  3.000
 V4Q  N2   N1   C7   108.43  3.000
 V4Q  N1   N2   C8   108.18  3.000
 V4Q  C28  C3   O1   116.82  3.000
 V4Q  C28  C3   C4   117.62  3.000
 V4Q  O1   C3   C4   125.56  3.000
 V4Q  H12  N3   C12  118.03  3.000
 V4Q  H12  N3   C11  120.83  3.000
 V4Q  C12  N3   C11  121.11  3.000
 V4Q  H5   C2   H4   107.72  3.000
 V4Q  H5   C2   O1   110.01  3.000
 V4Q  H4   C2   O1   109.88  3.000
 V4Q  H5   C2   C1   110.37  3.000
 V4Q  H4   C2   C1   110.70  3.000
 V4Q  O1   C2   C1   108.17  3.000
 V4Q  C2   O1   C3   118.79  3.000
 V4Q  H14  C15  C16  120.39  3.000
 V4Q  H14  C15  C14  119.20  3.000
 V4Q  C16  C15  C14  120.41  3.000
 V4Q  H15  C16  C17  118.71  3.000
 V4Q  H15  C16  C15  121.84  3.000
 V4Q  C17  C16  C15  119.44  3.000
 V4Q  C20  C17  N4   121.19  3.000
 V4Q  C20  C17  C16  120.26  3.000
 V4Q  N4   C17  C16  118.55  3.000
 V4Q  C18  N4   C17  117.59  3.000
 V4Q  H16  C18  C19  120.09  3.000
 V4Q  H16  C18  N4   118.22  3.000
 V4Q  C19  C18  N4   121.69  3.000
 V4Q  H17  C19  N5   117.89  3.000
 V4Q  H17  C19  C18  120.38  3.000
 V4Q  N5   C19  C18  121.73  3.000
 V4Q  C20  N5   C19  118.53  3.000
 V4Q  N5   C20  C17  119.26  3.000
 V4Q  N5   C20  C13  121.15  3.000
 V4Q  C17  C20  C13  119.59  3.000
 V4Q  H19  C21  H18  108.67  3.000
 V4Q  H19  C21  C9   112.13  3.000
 V4Q  H18  C21  C9   117.07  3.000
 V4Q  H19  C21  C11  111.35  3.000
 V4Q  H18  C21  C11  117.47  3.000
 V4Q  C9   C21  C11   89.11  3.000
 V4Q  C22  N6   C8   124.68  3.000
 V4Q  C8   N6   C7   105.08  3.000
 V4Q  C22  N6   C7   130.22  3.000
 V4Q  C27  C22  C23  119.31  3.000
 V4Q  C23  C22  N6   120.84  3.000
 V4Q  C27  C22  N6   119.82  3.000
 V4Q  H20  C23  C24  120.69  3.000
 V4Q  H20  C23  C22  119.36  3.000
 V4Q  C24  C23  C22  119.95  3.000
 V4Q  H21  C24  C25  120.31  3.000
 V4Q  H21  C24  C23  119.78  3.000
 V4Q  C25  C24  C23  119.91  3.000
 V4Q  H22  C25  C26  119.26  3.000
 V4Q  H22  C25  C24  120.18  3.000
 V4Q  C26  C25  C24  120.56  3.000
 V4Q  H23  C26  C27  120.07  3.000
 V4Q  H23  C26  C25  121.26  3.000
 V4Q  C27  C26  C25  118.67  3.000
 V4Q  F1   C27  C26  119.99  3.000
 V4Q  F1   C27  C22  118.40  3.000
 V4Q  C26  C27  C22  121.61  3.000
 V4Q  C28  N7   C6   119.22  3.000
 V4Q  H24  C28  N7   117.20  3.000
 V4Q  H24  C28  C3   119.53  3.000
 V4Q  N7   C28  C3   123.26  3.000
 V4Q  O2   C12  N3   122.19  3.000
 V4Q  O2   C12  C13  119.85  3.000
 V4Q  N3   C12  C13  117.96  3.000
 V4Q  H3   C1   H2   108.76  3.000
 V4Q  H3   C1   H1   107.89  3.000
 V4Q  H2   C1   H1   107.88  3.000
 V4Q  H3   C1   C2   111.42  3.000
 V4Q  H2   C1   C2   111.57  3.000
 V4Q  H1   C1   C2   109.19  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
 V4Q  CONST_01  C7   C6   C5   C4    180.00   0.0  0
 V4Q  CONST_02  N7   C6   C5   C4      0.00   0.0  0
 V4Q  CONST_03  N7   C28  C3   C4      0.00   0.0  0
 V4Q  CONST_04  C17  C16  C15  C14     0.00   0.0  0
 V4Q  CONST_05  C17  C20  C13  C14     0.00   0.0  0
 V4Q  CONST_06  N5   C20  C13  C14   180.00   0.0  0
 V4Q  CONST_07  C28  C3   C4   C5      0.00   0.0  0
 V4Q  CONST_08  N6   C7   C6   C5    180.00   0.0  0
 V4Q  CONST_09  N1   C7   C6   C5      0.00   0.0  0
 V4Q  CONST_10  C28  N7   C6   C5      0.00   0.0  0
 V4Q  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 V4Q  CONST_12  C22  N6   C7   C6      0.00   0.0  0
 V4Q  CONST_13  C8   N6   C7   C6    180.00   0.0  0
 V4Q  CONST_14  N2   N1   C7   C6    180.00   0.0  0
 V4Q  CONST_15  C3   C28  N7   C6      0.00   0.0  0
 V4Q  CONST_18  N2   C8   N6   C7      0.00   0.0  0
 V4Q  CONST_19  C28  N7   C6   C7    180.00   0.0  0
 V4Q  CONST_20  C8   N2   N1   C7      0.00   0.0  0
 V4Q  CONST_23  N1   C7   N6   C8      0.00   0.0  0
 V4Q  CONST_24  N4   C17  C20  C13   180.00   0.0  0
 V4Q  CONST_25  C16  C17  C20  C13     0.00   0.0  0
 V4Q  CONST_26  C19  N5   C20  C13   180.00   0.0  0
 V4Q  CONST_27  C16  C15  C14  C13     0.00   0.0  0
 V4Q  CONST_28  C22  N6   C7   N1    180.00   0.0  0
 V4Q  CONST_29  N7   C6   C7   N1    180.00   0.0  0
 V4Q  CONST_30  N6   C8   N2   N1      0.00   0.0  0
 V4Q  CONST_31  C22  N6   C8   N2    180.00   0.0  0
 V4Q  CONST_32  N6   C7   N1   N2      0.00   0.0  0
 V4Q  CONST_33  N4   C17  C16  C15   180.00   0.0  0
 V4Q  CONST_34  C20  C17  C16  C15     0.00   0.0  0
 V4Q  CONST_35  C20  C13  C14  C15     0.00   0.0  0
 V4Q  CONST_36  C18  N4   C17  C16   180.00   0.0  0
 V4Q  CONST_37  N5   C20  C17  C16   180.00   0.0  0
 V4Q  CONST_38  C19  C18  N4   C17     0.00   0.0  0
 V4Q  CONST_39  C19  N5   C20  C17     0.00   0.0  0
 V4Q  CONST_40  N5   C19  C18  N4      0.00   0.0  0
 V4Q  CONST_41  N5   C20  C17  N4      0.00   0.0  0
 V4Q  CONST_42  C20  C17  N4   C18     0.00   0.0  0
 V4Q  CONST_43  C20  N5   C19  C18     0.00   0.0  0
 V4Q  CONST_44  C26  C27  C22  N6    180.00   0.0  0
 V4Q  CONST_45  C24  C23  C22  N6    180.00   0.0  0
 V4Q  CONST_46  N7   C6   C7   N6      0.00   0.0  0
 V4Q  CONST_47  C25  C26  C27  C22     0.00   0.0  0
 V4Q  CONST_48  C25  C24  C23  C22     0.00   0.0  0
 V4Q  CONST_49  C26  C25  C24  C23     0.00   0.0  0
 V4Q  CONST_50  C26  C27  C22  C23     0.00   0.0  0
 V4Q  CONST_51  C27  C26  C25  C24     0.00   0.0  0
 V4Q  CONST_52  C27  C22  C23  C24     0.00   0.0  0
 V4Q  CONST_53  C9   C8   N6   C7    180.00   0.0  0
 V4Q  CONST_54  C22  N6   C8   C9      0.00   0.0  0
 V4Q  CONST_55  N1   N2   C8   C9    180.00   0.0  0
 V4Q  CONST_56  O1   C3   C4   C5    180.00   0.0  0
 V4Q  CONST_57  C17  C20  C13  C12   180.00   0.0  0
 V4Q  CONST_58  N5   C20  C13  C12     0.00   0.0  0
 V4Q  CONST_59  C15  C14  C13  C12   180.00   0.0  0
 V4Q  CONST_60  N7   C28  C3   O1    180.00   0.0  0
 V4Q  CONST_61  F1   C27  C22  N6      0.00   0.0  0
 V4Q  CONST_62  F1   C27  C22  C23   180.00   0.0  0
 V4Q  CONST_63  F1   C27  C26  C25   180.00   0.0  0
 V4Q  CONST_64  H24  C28  C3   C4    180.00   0.0  0
 V4Q  CONST_65  H15  C16  C15  C14   180.00   0.0  0
 V4Q  CONST_66  H6   C4   C5   C6    180.00   0.0  0
 V4Q  CONST_67  H24  C28  N7   C6    180.00   0.0  0
 V4Q  CONST_68  H7   C5   C6   C7      0.00   0.0  0
 V4Q  CONST_69  H14  C15  C14  C13   180.00   0.0  0
 V4Q  CONST_70  H7   C5   C4   C3    180.00   0.0  0
 V4Q  CONST_71  H13  C14  C15  C16   180.00   0.0  0
 V4Q  CONST_72  H16  C18  N4   C17   180.00   0.0  0
 V4Q  CONST_73  H14  C15  C16  C17   180.00   0.0  0
 V4Q  CONST_74  H17  C19  C18  N4    180.00   0.0  0
 V4Q  CONST_75  H15  C16  C17  N4      0.00   0.0  0
 V4Q  CONST_76  H16  C18  C19  N5    180.00   0.0  0
 V4Q  CONST_77  H15  C16  C17  C20   180.00   0.0  0
 V4Q  CONST_78  H17  C19  N5   C20   180.00   0.0  0
 V4Q  CONST_79  H13  C14  C13  C20   180.00   0.0  0
 V4Q  CONST_80  H20  C23  C22  N6      0.00   0.0  0
 V4Q  CONST_81  H23  C26  C27  C22   180.00   0.0  0
 V4Q  CONST_82  H21  C24  C23  C22   180.00   0.0  0
 V4Q  CONST_83  H22  C25  C24  C23   180.00   0.0  0
 V4Q  CONST_84  H23  C26  C25  C24   180.00   0.0  0
 V4Q  CONST_85  H20  C23  C24  C25   180.00   0.0  0
 V4Q  CONST_86  H21  C24  C25  C26   180.00   0.0  0
 V4Q  CONST_87  H22  C25  C26  C27   180.00   0.0  0
 V4Q  CONST_88  H20  C23  C22  C27   180.00   0.0  0
 V4Q  CONST_89  H7   C5   C6   N7    180.00   0.0  0
 V4Q  CONST_90  H6   C4   C3   C28   180.00   0.0  0
 V4Q  CONST_91  C13  C12  N3   C11   180.00   0.0  0
 V4Q  CONST_92  O2   C12  N3   C11     0.00   0.0  0
 V4Q  CONST_93  H12  N3   C12  C13     0.00   0.0  0
 V4Q  CONST_94  H12  N3   C12  O2    180.00   0.0  0
 V4Q  Var_01    C2   O1   C3   C4     -1.37  30.0  2
 V4Q  Var_02    N3   C12  C13  C14  -178.83  30.0  2
 V4Q  Var_03    O2   C12  C13  C14     1.31  30.0  2
 V4Q  Var_04    C20  C13  C12  N3      1.33  30.0  2
 V4Q  Var_05    C28  C3   O1   C2    178.43  30.0  1
 V4Q  Var_06    C20  C13  C12  O2   -178.53  30.0  2
 V4Q  Var_07    C1   C2   O1   C3   -176.59  30.0  1
 V4Q  Var_08    H4   C2   O1   C3     62.47  30.0  1
 V4Q  Var_09    H5   C2   O1   C3    -55.97  30.0  1
 V4Q  Var_10    H1   C1   C2   O1   -179.73  30.0  3
 V4Q  Var_11    H2   C1   C2   O1    -60.58  30.0  3
 V4Q  Var_12    H3   C1   C2   O1     61.19  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
 V4Q  chir_01  C11  C10  N3  C21  negativ
 V4Q  chir_02  C9   C10  C8  C21  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
 V4Q  plan-1  C6   0.020
 V4Q  plan-1  C7   0.020
 V4Q  plan-1  C8   0.020
 V4Q  plan-1  C9   0.020
 V4Q  plan-1  N1   0.020
 V4Q  plan-1  N2   0.020
 V4Q  plan-1  N6   0.020
 V4Q  plan-1  C22  0.020
 V4Q  plan-2  C4   0.020
 V4Q  plan-2  C5   0.020
 V4Q  plan-2  C6   0.020
 V4Q  plan-2  C7   0.020
 V4Q  plan-2  C3   0.020
 V4Q  plan-2  O1   0.020
 V4Q  plan-2  N7   0.020
 V4Q  plan-2  C28  0.020
 V4Q  plan-2  H6   0.020
 V4Q  plan-2  H7   0.020
 V4Q  plan-2  H24  0.020
 V4Q  plan-3  N6   0.020
 V4Q  plan-3  C22  0.020
 V4Q  plan-3  C23  0.020
 V4Q  plan-3  C24  0.020
 V4Q  plan-3  C25  0.020
 V4Q  plan-3  C26  0.020
 V4Q  plan-3  C27  0.020
 V4Q  plan-3  F1   0.020
 V4Q  plan-3  H20  0.020
 V4Q  plan-3  H21  0.020
 V4Q  plan-3  H22  0.020
 V4Q  plan-3  H23  0.020
 V4Q  plan-4  C14  0.020
 V4Q  plan-4  C13  0.020
 V4Q  plan-4  C15  0.020
 V4Q  plan-4  C16  0.020
 V4Q  plan-4  C17  0.020
 V4Q  plan-4  N4   0.020
 V4Q  plan-4  C18  0.020
 V4Q  plan-4  C19  0.020
 V4Q  plan-4  N5   0.020
 V4Q  plan-4  C20  0.020
 V4Q  plan-4  H14  0.020
 V4Q  plan-4  H15  0.020
 V4Q  plan-4  H16  0.020
 V4Q  plan-4  H17  0.020
 V4Q  plan-4  C12  0.020
 V4Q  plan-4  H13  0.020
 V4Q  plan-5  C11  0.020
 V4Q  plan-5  C13  0.020
 V4Q  plan-5  N3   0.020
 V4Q  plan-5  O2   0.020
 V4Q  plan-5  H12  0.020
 V4Q  plan-5  C12  0.020

