# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:15:58 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23
#
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
 6V3  6V3  1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea  ligand  65  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6V3
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
 6V3  C1   C  CR6   0   0.309    6.2117   1.2954  -0.4064
 6V3  C2   C  CR16  0  -0.358    6.3395   2.6461  -0.6390
 6V3  C3   C  CR16  0  -0.250    5.2086   3.4857  -0.6678
 6V3  C4   C  CR16  0  -0.352    3.9553   2.9877  -0.4485
 6V3  C5   C  CR66  0   0.041    4.9027   0.7460  -0.2399
 6V3  C6   C  CR66  0   0.139    3.7723   1.6004  -0.2332
 6V3  C7   C  CR16  0  -0.412    2.4733   1.0710  -0.0443
 6V3  C8   C  CR6   0   0.389    2.2850  -0.2826   0.1063
 6V3  C9   C  CR16  0  -0.351    3.4133  -1.1410   0.0445
 6V3  C10  C  CR16  0  -0.296    4.6715  -0.6441  -0.1232
 6V3  C12  C  CH2   0  -0.317    8.5135   0.8224  -1.0538
 6V3  C13  C  CH2   0  -0.319    9.4623  -0.3695  -1.1369
 6V3  C15  C  CH2   0  -0.321    8.5937  -1.2370   0.8983
 6V3  N11  N  NT    0  -0.508    7.3093   0.4227  -0.3443
 6V3  N14  N  NT    0  -0.403    9.8044  -0.9392   0.1540
 6V3  C16  C  CH2   0  -0.330    7.6336  -0.0591   0.9983
 6V3  C17  C  CH3   0  -0.529   10.7632  -0.1528   0.9040
 6V3  N18  N  NH1   0  -0.798    1.0606  -0.9201   0.2922
 6V3  C19  C  C     0   0.740   -0.1817  -0.3585   0.4081
 6V3  N20  N  NH1   0  -0.791   -1.1681  -1.3032   0.5199
 6V3  O21  O  O     0  -0.491   -0.3902   0.8407   0.4162
 6V3  C22  C  CR6   0   0.377   -2.5398  -1.0699   0.6332
 6V3  C23  C  CR16  0  -0.302   -3.0890   0.0805   1.2018
 6V3  C24  C  CR16  0  -0.295   -4.4660   0.2147   1.3039
 6V3  C25  C  CR6   0   0.288   -5.3011  -0.7955   0.8591
 6V3  C26  C  CR16  0  -0.291   -4.7710  -1.9488   0.3059
 6V3  C27  C  CR16  0  -0.343   -3.3981  -2.0796   0.1931
 6V3  O28  O  O2    0  -0.499   -6.6654  -0.6746   1.0126
 6V3  C29  C  CR6   0   0.394   -7.3906  -0.1284   0.0163
 6V3  C30  C  CR16  0  -0.440   -6.8742   0.3653  -1.1722
 6V3  C31  C  CR16  0  -0.087   -7.7495   0.9052  -2.1222
 6V3  N32  N  N     0  -0.438   -9.0621   0.9897  -1.9878
 6V3  C33  C  CR56  0  -0.069   -8.7718  -0.0592   0.2062
 6V3  C34  C  CR56  0   0.458   -9.5267   0.5096  -0.8397
 6V3  N35  N  NR15  0  -0.663  -10.8309   0.4759  -0.4577
 6V3  C36  C  CR15  0  -0.004  -10.9264  -0.0919   0.7836
 6V3  C37  C  CR15  0  -0.436   -9.6855  -0.4370   1.2346
 6V3  H1   H  HCR6  0   0.261    7.3164   3.0874  -0.7857
 6V3  H2   H  HCR6  0   0.254    5.3472   4.5447  -0.8447
 6V3  H3   H  HCR6  0   0.249    3.0923   3.6419  -0.4530
 6V3  H4   H  HCR6  0   0.276    1.6428   1.7585  -0.0325
 6V3  H5   H  HCR6  0   0.271    3.2696  -2.2128   0.1196
 6V3  H6   H  HCR6  0   0.264    5.5031  -1.3319  -0.1928
 6V3  H8   H  HCH2  0   0.250    8.2466   1.1426  -2.0628
 6V3  H9   H  HCH2  0   0.230    8.9875  -1.1482  -1.7432
 6V3  H10  H  HCH2  0   0.239   10.3779  -0.0713  -1.6531
 6V3  H11  H  HCH2  0   0.233    8.0745  -2.0632   0.3998
 6V3  H12  H  HCH2  0   0.239    8.8614  -1.5812   1.8999
 6V3  H14  H  HCH2  0   0.257    6.7260  -0.3770   1.5119
 6V3  H15  H  HCH2  0   0.225    8.0716   0.7509   1.6023
 6V3  H16  H  HCH3  0   0.200   10.4229   0.8475   1.2034
 6V3  H17  H  HCH3  0   0.233   11.0358  -0.6876   1.8153
 6V3  H18  H  HCH3  0   0.232   11.6710  -0.0241   0.3124
 6V3  H19  H  HNH1  0   0.415    1.1206  -1.9246   0.3607
 6V3  H20  H  HNH1  0   0.414   -0.9173  -2.2619   0.3314
 6V3  H21  H  HCR6  0   0.279   -2.4613   0.8725   1.5769
 6V3  H22  H  HCR6  0   0.277   -4.8837   1.1102   1.7461
 6V3  H23  H  HCR6  0   0.278   -5.4198  -2.7443  -0.0375
 6V3  H24  H  HCR6  0   0.278   -2.9885  -2.9820  -0.2442
 6V3  H25  H  HCR6  0   0.281   -5.8153   0.3483  -1.3883
 6V3  H26  H  HCR6  0   0.259   -7.3341   1.2886  -3.0471
 6V3  H27  H  HNR5  0   0.412  -11.6064   0.8051  -1.0095
 6V3  H28  H  HCR5  0   0.288  -11.8871  -0.2093   1.2577
 6V3  H29  H  HCR5  0   0.255   -9.4590  -0.9028   2.1795
 6V3  H7   H  HCH2  0   0.210    9.0209   1.6709  -0.5696

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
 6V3  C13  C12  single    1.526  0.020  1.526
 6V3  C13  N14  single    1.452  0.020  1.452
 6V3  C12  N11  single    1.454  0.020  1.454
 6V3  C17  N14  single    1.449  0.020  1.449
 6V3  N14  C15  single    1.452  0.020  1.452
 6V3  C15  C16  single    1.523  0.020  1.523
 6V3  C2   C3   aromatic  1.409  0.020  1.409
 6V3  C2   C1   aromatic  1.377  0.020  1.377
 6V3  C3   C4   aromatic  1.366  0.020  1.366
 6V3  N11  C16  single    1.463  0.020  1.463
 6V3  N11  C1   single    1.404  0.020  1.404
 6V3  C1   C5   aromatic  1.429  0.020  1.429
 6V3  C4   C6   aromatic  1.416  0.020  1.416
 6V3  C5   C6   aromatic  1.417  0.020  1.417
 6V3  C5   C10  aromatic  1.414  0.020  1.414
 6V3  C6   C7   aromatic  1.415  0.020  1.415
 6V3  C36  C37  aromatic  1.365  0.020  1.365
 6V3  C36  N35  aromatic  1.368  0.020  1.368
 6V3  C10  C9   aromatic  1.363  0.020  1.363
 6V3  C37  C33  aromatic  1.427  0.020  1.427
 6V3  N35  C34  aromatic  1.359  0.020  1.359
 6V3  C26  C27  aromatic  1.384  0.020  1.384
 6V3  C26  C25  aromatic  1.385  0.020  1.385
 6V3  C7   C8   aromatic  1.375  0.020  1.375
 6V3  C27  C22  aromatic  1.396  0.020  1.396
 6V3  O21  C19  double    1.217  0.020  1.217
 6V3  C33  C34  aromatic  1.410  0.020  1.410
 6V3  C33  C29  aromatic  1.396  0.020  1.396
 6V3  C9   C8   aromatic  1.419  0.020  1.419
 6V3  C34  N32  aromatic  1.328  0.020  1.328
 6V3  C8   N18  single    1.393  0.020  1.393
 6V3  O28  C29  single    1.348  0.020  1.348
 6V3  O28  C25  single    1.378  0.020  1.378
 6V3  C29  C30  aromatic  1.387  0.020  1.387
 6V3  C19  N18  single    1.368  0.020  1.368
 6V3  C19  N20  single    1.370  0.020  1.370
 6V3  C25  C24  aromatic  1.384  0.020  1.384
 6V3  N32  C31  aromatic  1.322  0.020  1.322
 6V3  C22  N20  single    1.396  0.020  1.396
 6V3  C22  C23  aromatic  1.396  0.020  1.396
 6V3  C30  C31  aromatic  1.400  0.020  1.400
 6V3  C24  C23  aromatic  1.387  0.020  1.387
 6V3  C2   H1   single    0.930  0.020  1.080
 6V3  C3   H2   single    0.930  0.020  1.080
 6V3  C4   H3   single    0.930  0.020  1.080
 6V3  C7   H4   single    0.930  0.020  1.080
 6V3  C9   H5   single    0.930  0.020  1.080
 6V3  C10  H6   single    0.930  0.020  1.080
 6V3  C12  H7   single    0.970  0.020  1.090
 6V3  C12  H8   single    0.970  0.020  1.090
 6V3  C13  H9   single    0.970  0.020  1.090
 6V3  C13  H10  single    0.970  0.020  1.090
 6V3  C15  H11  single    0.970  0.020  1.090
 6V3  C15  H12  single    0.970  0.020  1.090
 6V3  C16  H14  single    0.970  0.020  1.090
 6V3  C16  H15  single    0.970  0.020  1.090
 6V3  C17  H16  single    0.970  0.020  1.090
 6V3  C17  H17  single    0.970  0.020  1.090
 6V3  C17  H18  single    0.970  0.020  1.090
 6V3  N18  H19  single    0.860  0.020  1.020
 6V3  N20  H20  single    0.860  0.020  1.020
 6V3  C23  H21  single    0.930  0.020  1.080
 6V3  C24  H22  single    0.930  0.020  1.080
 6V3  C26  H23  single    0.930  0.020  1.080
 6V3  C27  H24  single    0.930  0.020  1.080
 6V3  C30  H25  single    0.930  0.020  1.080
 6V3  C31  H26  single    0.930  0.020  1.080
 6V3  N35  H27  single    0.860  0.020  1.020
 6V3  C36  H28  single    0.930  0.020  1.080
 6V3  C37  H29  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
 6V3  N11  C1   C5   118.16  3.000
 6V3  C5   C1   C2   118.81  3.000
 6V3  N11  C1   C2   123.02  3.000
 6V3  H1   C2   C3   118.62  3.000
 6V3  H1   C2   C1   120.46  3.000
 6V3  C3   C2   C1   120.91  3.000
 6V3  H2   C3   C4   120.01  3.000
 6V3  H2   C3   C2   118.92  3.000
 6V3  C4   C3   C2   121.05  3.000
 6V3  H3   C4   C6   119.31  3.000
 6V3  H3   C4   C3   120.68  3.000
 6V3  C6   C4   C3   120.00  3.000
 6V3  C10  C5   C6   117.51  3.000
 6V3  C10  C5   C1   122.49  3.000
 6V3  C6   C5   C1   119.96  3.000
 6V3  C7   C6   C5   120.48  3.000
 6V3  C7   C6   C4   120.36  3.000
 6V3  C5   C6   C4   119.15  3.000
 6V3  H4   C7   C8   121.40  3.000
 6V3  H4   C7   C6   118.03  3.000
 6V3  C8   C7   C6   120.57  3.000
 6V3  N18  C8   C9   115.34  3.000
 6V3  N18  C8   C7   125.84  3.000
 6V3  C9   C8   C7   118.80  3.000
 6V3  H5   C9   C10  119.43  3.000
 6V3  H5   C9   C8   119.32  3.000
 6V3  C10  C9   C8   121.25  3.000
 6V3  H6   C10  C9   119.07  3.000
 6V3  H6   C10  C5   119.62  3.000
 6V3  C9   C10  C5   121.29  3.000
 6V3  H8   C12  H7   107.04  3.000
 6V3  H8   C12  N11  109.22  3.000
 6V3  H7   C12  N11  112.27  3.000
 6V3  H8   C12  C13  109.32  3.000
 6V3  H7   C12  C13  109.84  3.000
 6V3  N11  C12  C13  109.09  3.000
 6V3  H10  C13  H9   107.21  3.000
 6V3  H10  C13  N14  109.25  3.000
 6V3  H9   C13  N14  108.38  3.000
 6V3  H10  C13  C12  109.49  3.000
 6V3  H9   C13  C12  108.42  3.000
 6V3  N14  C13  C12  113.87  3.000
 6V3  H12  C15  H11  107.20  3.000
 6V3  H12  C15  C16  109.76  3.000
 6V3  H11  C15  C16  108.32  3.000
 6V3  H12  C15  N14  109.28  3.000
 6V3  H11  C15  N14  108.45  3.000
 6V3  C16  C15  N14  113.62  3.000
 6V3  C16  N11  C12  110.78  3.000
 6V3  C16  N11  C1   114.75  3.000
 6V3  C12  N11  C1   117.08  3.000
 6V3  C17  N14  C15  113.44  3.000
 6V3  C15  N14  C13  109.86  3.000
 6V3  C17  N14  C13  113.77  3.000
 6V3  H15  C16  H14  106.69  3.000
 6V3  H15  C16  N11  110.44  3.000
 6V3  H14  C16  N11  110.11  3.000
 6V3  H15  C16  C15  110.74  3.000
 6V3  H14  C16  C15  109.28  3.000
 6V3  N11  C16  C15  109.53  3.000
 6V3  H18  C17  H17  107.63  3.000
 6V3  H18  C17  H16  107.35  3.000
 6V3  H17  C17  H16  107.22  3.000
 6V3  H18  C17  N14  109.51  3.000
 6V3  H17  C17  N14  109.36  3.000
 6V3  H16  C17  N14  115.49  3.000
 6V3  H19  N18  C19  117.20  3.000
 6V3  H19  N18  C8   114.36  3.000
 6V3  C19  N18  C8   128.43  3.000
 6V3  O21  C19  N20  123.74  3.000
 6V3  N20  C19  N18  112.18  3.000
 6V3  O21  C19  N18  124.08  3.000
 6V3  H20  N20  C22  114.73  3.000
 6V3  H20  N20  C19  117.45  3.000
 6V3  C22  N20  C19  126.77  3.000
 6V3  C27  C22  C23  118.84  3.000
 6V3  C23  C22  N20  123.88  3.000
 6V3  C27  C22  N20  117.23  3.000
 6V3  H21  C23  C24  118.77  3.000
 6V3  H21  C23  C22  121.20  3.000
 6V3  C24  C23  C22  120.02  3.000
 6V3  H22  C24  C25  120.14  3.000
 6V3  H22  C24  C23  119.55  3.000
 6V3  C25  C24  C23  120.31  3.000
 6V3  O28  C25  C26  119.77  3.000
 6V3  O28  C25  C24  119.83  3.000
 6V3  C26  C25  C24  120.35  3.000
 6V3  H23  C26  C27  119.96  3.000
 6V3  H23  C26  C25  120.62  3.000
 6V3  C27  C26  C25  119.42  3.000
 6V3  H24  C27  C26  119.13  3.000
 6V3  H24  C27  C22  119.82  3.000
 6V3  C26  C27  C22  121.05  3.000
 6V3  C29  O28  C25  119.06  3.000
 6V3  C33  C29  C30  117.87  3.000
 6V3  C30  C29  O28  125.27  3.000
 6V3  C33  C29  O28  116.86  3.000
 6V3  H25  C30  C31  118.87  3.000
 6V3  H25  C30  C29  122.04  3.000
 6V3  C31  C30  C29  119.08  3.000
 6V3  H26  C31  N32  116.39  3.000
 6V3  H26  C31  C30  118.41  3.000
 6V3  N32  C31  C30  125.19  3.000
 6V3  C34  N32  C31  114.33  3.000
 6V3  C37  C33  C34  107.38  3.000
 6V3  C34  C33  C29  116.67  3.000
 6V3  C37  C33  C29  135.95  3.000
 6V3  N35  C34  C33  107.17  3.000
 6V3  C33  C34  N32  126.85  3.000
 6V3  N35  C34  N32  125.97  3.000
 6V3  H27  N35  C36  125.37  3.000
 6V3  H27  N35  C34  125.22  3.000
 6V3  C36  N35  C34  109.40  3.000
 6V3  H28  C36  C37  129.62  3.000
 6V3  H28  C36  N35  120.43  3.000
 6V3  C37  C36  N35  109.95  3.000
 6V3  H29  C37  C36  126.17  3.000
 6V3  H29  C37  C33  127.73  3.000
 6V3  C36  C37  C33  106.10  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
 6V3  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6V3  CONST_02  C4   C6   C5   C1      0.00   0.0  0
 6V3  CONST_03  C7   C6   C5   C1    180.00   0.0  0
 6V3  CONST_04  C9   C10  C5   C1    180.00   0.0  0
 6V3  CONST_05  C6   C4   C3   C2      0.00   0.0  0
 6V3  CONST_06  C6   C5   C1   C2      0.00   0.0  0
 6V3  CONST_07  C10  C5   C1   C2    180.00   0.0  0
 6V3  CONST_08  C5   C1   C2   C3      0.00   0.0  0
 6V3  CONST_09  C5   C6   C4   C3      0.00   0.0  0
 6V3  CONST_10  C7   C6   C4   C3    180.00   0.0  0
 6V3  CONST_11  C10  C5   C6   C4    180.00   0.0  0
 6V3  CONST_12  C8   C7   C6   C4    180.00   0.0  0
 6V3  CONST_13  C8   C7   C6   C5      0.00   0.0  0
 6V3  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 6V3  CONST_15  C9   C10  C5   C6      0.00   0.0  0
 6V3  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 6V3  CONST_17  C10  C5   C6   C7      0.00   0.0  0
 6V3  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 6V3  CONST_19  C25  C26  C27  C22     0.00   0.0  0
 6V3  CONST_20  C25  C24  C23  C22     0.00   0.0  0
 6V3  CONST_21  C26  C27  C22  C23     0.00   0.0  0
 6V3  CONST_22  C26  C25  C24  C23     0.00   0.0  0
 6V3  CONST_23  C27  C26  C25  C24     0.00   0.0  0
 6V3  CONST_24  C27  C22  C23  C24     0.00   0.0  0
 6V3  CONST_25  C36  C37  C33  C29   180.00   0.0  0
 6V3  CONST_26  N35  C34  C33  C29   180.00   0.0  0
 6V3  CONST_27  N32  C34  C33  C29     0.00   0.0  0
 6V3  CONST_28  N32  C31  C30  C29     0.00   0.0  0
 6V3  CONST_29  C37  C33  C29  C30   180.00   0.0  0
 6V3  CONST_30  C34  C33  C29  C30     0.00   0.0  0
 6V3  CONST_31  C34  N32  C31  C30     0.00   0.0  0
 6V3  CONST_32  N35  C34  N32  C31   180.00   0.0  0
 6V3  CONST_33  C33  C34  N32  C31     0.00   0.0  0
 6V3  CONST_34  C33  C29  C30  C31     0.00   0.0  0
 6V3  CONST_35  C36  N35  C34  N32   180.00   0.0  0
 6V3  CONST_36  C37  C33  C34  N32   180.00   0.0  0
 6V3  CONST_37  N35  C36  C37  C33     0.00   0.0  0
 6V3  CONST_38  C36  N35  C34  C33     0.00   0.0  0
 6V3  CONST_39  C37  C36  N35  C34     0.00   0.0  0
 6V3  CONST_40  C36  C37  C33  C34     0.00   0.0  0
 6V3  CONST_41  C37  C33  C34  N35     0.00   0.0  0
 6V3  CONST_42  N11  C1   C2   C3    180.00   0.0  0
 6V3  CONST_43  N11  C1   C5   C6    180.00   0.0  0
 6V3  CONST_44  N11  C1   C5   C10     0.00   0.0  0
 6V3  CONST_45  N18  C8   C7   C6    180.00   0.0  0
 6V3  CONST_46  N18  C8   C9   C10   180.00   0.0  0
 6V3  CONST_47  C26  C27  C22  N20   180.00   0.0  0
 6V3  CONST_48  C24  C23  C22  N20   180.00   0.0  0
 6V3  CONST_49  O28  C25  C24  C23   180.00   0.0  0
 6V3  CONST_50  O28  C25  C26  C27   180.00   0.0  0
 6V3  CONST_51  C37  C33  C29  O28     0.00   0.0  0
 6V3  CONST_52  C34  C33  C29  O28   180.00   0.0  0
 6V3  CONST_53  C31  C30  C29  O28   180.00   0.0  0
 6V3  CONST_54  H2   C3   C2   C1    180.00   0.0  0
 6V3  CONST_55  H6   C10  C5   C1      0.00   0.0  0
 6V3  CONST_56  H3   C4   C3   C2    180.00   0.0  0
 6V3  CONST_57  H1   C2   C3   C4    180.00   0.0  0
 6V3  CONST_58  H4   C7   C6   C4      0.00   0.0  0
 6V3  CONST_59  H5   C9   C10  C5    180.00   0.0  0
 6V3  CONST_60  H23  C26  C27  C22   180.00   0.0  0
 6V3  CONST_61  H22  C24  C23  C22   180.00   0.0  0
 6V3  CONST_62  H24  C27  C22  C23   180.00   0.0  0
 6V3  CONST_63  H21  C23  C24  C25   180.00   0.0  0
 6V3  CONST_64  H29  C37  C33  C29     0.00   0.0  0
 6V3  CONST_65  H26  C31  C30  C29   180.00   0.0  0
 6V3  CONST_66  H27  N35  C34  N32     0.00   0.0  0
 6V3  CONST_67  H25  C30  C31  N32   180.00   0.0  0
 6V3  CONST_68  H28  C36  C37  C33   180.00   0.0  0
 6V3  CONST_69  C19  N18  C8   C7      0.00   0.0  0
 6V3  CONST_70  C19  N18  C8   C9    180.00   0.0  0
 6V3  CONST_73  H19  N18  C8   C7    180.00   0.0  0
 6V3  CONST_75  O21  C19  N18  C8      0.00   0.0  0
 6V3  CONST_76  C22  N20  C19  O21     0.00   0.0  0
 6V3  CONST_77  N20  C19  N18  C8    180.00   0.0  0
 6V3  CONST_78  C22  N20  C19  N18   180.00   0.0  0
 6V3  Var_01    C13  C12  N11  C1   -167.27  30.0  1
 6V3  Var_02    C15  C16  N11  C1    166.15  30.0  1
 6V3  Var_03    C12  N11  C1   C2    -24.88  30.0  3
 6V3  Var_04    C15  N14  C13  C12    52.49  30.0  1
 6V3  Var_05    C16  C15  N14  C13   -52.06  30.0  1
 6V3  Var_06    N14  C13  C12  N11   -56.34  30.0  1
 6V3  Var_07    N14  C15  C16  N11    55.66  30.0  1
 6V3  Var_08    C33  C29  O28  C25   178.43  30.0  2
 6V3  Var_09    H16  C17  N14  C13    64.05  30.0  3

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
 6V3  plan-1  N20  0.020
 6V3  plan-1  C22  0.020
 6V3  plan-1  C23  0.020
 6V3  plan-1  C24  0.020
 6V3  plan-1  C25  0.020
 6V3  plan-1  C26  0.020
 6V3  plan-1  C27  0.020
 6V3  plan-1  O28  0.020
 6V3  plan-1  H21  0.020
 6V3  plan-1  H22  0.020
 6V3  plan-1  H23  0.020
 6V3  plan-1  H24  0.020
 6V3  plan-2  O28  0.020
 6V3  plan-2  C29  0.020
 6V3  plan-2  C30  0.020
 6V3  plan-2  C31  0.020
 6V3  plan-2  N32  0.020
 6V3  plan-2  C33  0.020
 6V3  plan-2  C34  0.020
 6V3  plan-2  N35  0.020
 6V3  plan-2  C36  0.020
 6V3  plan-2  C37  0.020
 6V3  plan-2  H25  0.020
 6V3  plan-2  H26  0.020
 6V3  plan-2  H27  0.020
 6V3  plan-2  H28  0.020
 6V3  plan-2  H29  0.020
 6V3  plan-3  C1   0.020
 6V3  plan-3  C2   0.020
 6V3  plan-3  C3   0.020
 6V3  plan-3  C4   0.020
 6V3  plan-3  C5   0.020
 6V3  plan-3  C6   0.020
 6V3  plan-3  C7   0.020
 6V3  plan-3  C8   0.020
 6V3  plan-3  C9   0.020
 6V3  plan-3  C10  0.020
 6V3  plan-3  N11  0.020
 6V3  plan-3  N18  0.020
 6V3  plan-3  H1   0.020
 6V3  plan-3  H2   0.020
 6V3  plan-3  H3   0.020
 6V3  plan-3  H4   0.020
 6V3  plan-3  H5   0.020
 6V3  plan-3  H6   0.020
 6V3  plan-4  C8   0.020
 6V3  plan-4  N18  0.020
 6V3  plan-4  C19  0.020
 6V3  plan-4  N20  0.020
 6V3  plan-4  O21  0.020
 6V3  plan-4  C22  0.020
 6V3  plan-4  H19  0.020
 6V3  plan-4  H20  0.020

