# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 15:50:04 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: ~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-2-[3-(phenylcarbamoylamino)phenyl]-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(NC(=O)Nc4ccccc4)c3)C(=O)N5CCN(C)CC5
#
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
 6V4  6V4  ~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-2-[3-(phenylcarbamoylamino)phenyl]-1,3-thiazole-4-carboxamide  ligand  77  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6V4
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
 6V4  C1   C  CR6   0  -0.068   -5.9409  -0.8304   0.6345
 6V4  C2   C  CR16  0  -0.384   -5.0290   0.2259   0.6231
 6V4  C3   C  CR6   0   0.362   -3.6878  -0.0101   0.3801
 6V4  C4   C  CR6   0   0.282   -3.2374  -1.3260   0.1318
 6V4  C5   C  CR16  0  -0.311   -4.1543  -2.3699   0.1490
 6V4  C6   C  CR16  0  -0.297   -5.4947  -2.1225   0.4165
 6V4  C7   C  C     0   0.512   -7.3731  -0.5934   0.9942
 6V4  C12  C  CH2   0  -0.323   -7.6503   0.8968  -0.9783
 6V4  C13  C  CH2   0  -0.268   -8.6928   0.5129  -2.0164
 6V4  C15  C  CH2   0  -0.280  -10.3857   0.4018  -0.3424
 6V4  O8   O  O     0  -0.488   -7.8825  -1.2465   1.8961
 6V4  N9   N  NT    0  -0.454   -8.0297   0.3796   0.3261
 6V4  O10  O  O2    0  -0.499   -2.7280   0.9307   0.3375
 6V4  N11  N  NH1   0  -0.754   -1.8748  -1.4595  -0.1124
 6V4  N14  N  NT    0  -0.416  -10.0115   0.9635  -1.6249
 6V4  C16  C  CH2   0  -0.318   -9.3692   0.7814   0.7197
 6V4  C17  C  CH3   0  -0.517  -10.9975   0.6808  -2.6425
 6V4  C18  C  C     0   0.506   -1.1451  -2.5707  -0.3566
 6V4  C19  C  CR5   0   0.244    0.2957  -2.2625  -0.5402
 6V4  O20  O  O     0  -0.456   -1.5719  -3.7102  -0.4232
 6V4  S21  S  S2    0   0.282    2.7751  -2.4193  -0.9046
 6V4  C22  C  CR15  0  -0.518    1.2621  -3.1926  -0.7704
 6V4  C23  C  CR5   0   0.028    2.0114  -0.8846  -0.6311
 6V4  N24  N  N     0  -0.435    0.7309  -0.9756  -0.4667
 6V4  C25  C  CR6   0   0.114    2.7479   0.3789  -0.6025
 6V4  C26  C  CH1   0   0.004   -2.9953   2.2936   0.6914
 6V4  C27  C  CH3   0  -0.683   -3.1154   2.4469   2.1976
 6V4  C28  C  CH3   0  -0.668   -1.8472   3.1031   0.1241
 6V4  C29  C  CR16  0  -0.312    2.0391   1.5711  -0.7293
 6V4  C30  C  CR16  0  -0.226    2.7282   2.7709  -0.6823
 6V4  C31  C  CR16  0  -0.350    4.1011   2.7902  -0.5105
 6V4  C32  C  CR6   0   0.411    4.8208   1.5976  -0.3878
 6V4  C33  C  CR16  0  -0.393    4.1313   0.3866  -0.4313
 6V4  N34  N  NH1   0  -0.798    6.1946   1.7165  -0.1986
 6V4  C35  C  C     0   0.740    7.1428   0.7267  -0.2109
 6V4  N36  N  NH1   0  -0.788    8.4009   1.2116   0.0210
 6V4  O37  O  O     0  -0.493    6.8938  -0.4478  -0.4105
 6V4  C38  C  CR6   0   0.366    9.5816   0.4662   0.1094
 6V4  C39  C  CR16  0  -0.301    9.7970  -0.7264  -0.5825
 6V4  C40  C  CR16  0  -0.250   11.0153  -1.3807  -0.4607
 6V4  C41  C  CR16  0  -0.272   12.0345  -0.8647   0.3267
 6V4  C42  C  CR16  0  -0.247   11.8233   0.3296   1.0026
 6V4  C43  C  CR16  0  -0.339   10.6082   0.9865   0.9001
 6V4  H1   H  HCR6  0   0.292   -5.3820   1.2301   0.8177
 6V4  H2   H  HCR6  0   0.284   -3.8306  -3.3804  -0.0390
 6V4  H3   H  HCR6  0   0.260   -6.1899  -2.9510   0.4370
 6V4  H5   H  HCH2  0   0.244   -7.5613   1.9857  -0.9250
 6V4  H6   H  HCH2  0   0.246   -8.4213   0.9779  -2.9671
 6V4  H7   H  HCH2  0   0.195   -8.6573  -0.5804  -2.1687
 6V4  H8   H  HCH2  0   0.244  -11.3620   0.7956  -0.0504
 6V4  H9   H  HCH2  0   0.198  -10.4786  -0.6976  -0.3830
 6V4  H10  H  HNH1  0   0.423   -1.3412  -0.5984  -0.0938
 6V4  H12  H  HCH2  0   0.246   -9.3739   1.8672   0.8545
 6V4  H13  H  HCH2  0   0.265   -9.6265   0.3246   1.6709
 6V4  H14  H  HCH3  0   0.194  -11.1242  -0.3950  -2.8383
 6V4  H15  H  HCH3  0   0.235  -11.9668   1.0823  -2.3437
 6V4  H16  H  HCH3  0   0.234  -10.7119   1.1592  -3.5806
 6V4  H17  H  HCR5  0   0.322    1.1600  -4.2620  -0.8637
 6V4  H18  H  HCH1  0   0.234   -3.9225   2.6154   0.2048
 6V4  H19  H  HCH3  0   0.235   -2.1794   2.1770   2.6887
 6V4  H20  H  HCH3  0   0.243   -3.3394   3.4852   2.4421
 6V4  H21  H  HCH3  0   0.245   -3.9119   1.8334   2.6189
 6V4  H22  H  HCH3  0   0.244   -1.7875   3.0015  -0.9595
 6V4  H23  H  HCH3  0   0.240   -1.9910   4.1580   0.3548
 6V4  H24  H  HCH3  0   0.230   -0.8955   2.7916   0.5584
 6V4  H25  H  HCR6  0   0.259    0.9674   1.5556  -0.8698
 6V4  H26  H  HCR6  0   0.268    2.1935   3.7059  -0.7830
 6V4  H27  H  HCR6  0   0.278    4.6229   3.7390  -0.4722
 6V4  H28  H  HCR6  0   0.277    4.6697  -0.5404  -0.3086
 6V4  H29  H  HNH1  0   0.417    6.5177   2.6649  -0.0845
 6V4  H30  H  HNH1  0   0.413    8.4848   2.1720   0.3180
 6V4  H31  H  HCR6  0   0.270    9.0347  -1.1454  -1.2195
 6V4  H32  H  HCR6  0   0.258   11.1664  -2.3059  -1.0019
 6V4  H33  H  HCR6  0   0.255   12.9811  -1.3822   0.4080
 6V4  H34  H  HCR6  0   0.259   12.6036   0.7531   1.6214
 6V4  H35  H  HCR6  0   0.268   10.4517   1.9130   1.4402
 6V4  H4   H  HCH2  0   0.276   -6.6864   0.4997  -1.2822

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
 6V4  O8   C7   double    1.225  0.020  1.225
 6V4  C7   N9   single    1.351  0.020  1.351
 6V4  C7   C1   single    1.496  0.020  1.496
 6V4  C12  N9   single    1.454  0.020  1.454
 6V4  C12  C13  single    1.520  0.020  1.520
 6V4  C16  N9   single    1.453  0.020  1.453
 6V4  C16  C15  single    1.518  0.020  1.518
 6V4  C27  C26  single    1.519  0.020  1.519
 6V4  C2   C1   aromatic  1.395  0.020  1.395
 6V4  C2   C3   aromatic  1.383  0.020  1.383
 6V4  O10  C26  single    1.433  0.020  1.433
 6V4  O10  C3   single    1.345  0.020  1.345
 6V4  C1   C6   aromatic  1.384  0.020  1.384
 6V4  N14  C13  single    1.448  0.020  1.448
 6V4  N14  C15  single    1.449  0.020  1.449
 6V4  N14  C17  single    1.445  0.020  1.445
 6V4  C28  C26  single    1.515  0.020  1.515
 6V4  C3   C4   aromatic  1.413  0.020  1.413
 6V4  C6   C5   aromatic  1.389  0.020  1.389
 6V4  C4   C5   aromatic  1.389  0.020  1.389
 6V4  C4   N11  single    1.391  0.020  1.391
 6V4  C40  C41  aromatic  1.388  0.020  1.388
 6V4  C40  C39  aromatic  1.388  0.020  1.388
 6V4  C41  C42  aromatic  1.388  0.020  1.388
 6V4  N11  C18  single    1.352  0.020  1.352
 6V4  C39  C38  aromatic  1.395  0.020  1.395
 6V4  C42  C43  aromatic  1.385  0.020  1.385
 6V4  C18  O20  double    1.219  0.020  1.219
 6V4  C18  C19  single    1.485  0.020  1.485
 6V4  O37  C35  double    1.217  0.020  1.217
 6V4  C38  C43  aromatic  1.396  0.020  1.396
 6V4  C38  N36  single    1.399  0.020  1.399
 6V4  N24  C19  aromatic  1.360  0.020  1.360
 6V4  N24  C23  aromatic  1.294  0.020  1.294
 6V4  C19  C22  aromatic  1.361  0.020  1.361
 6V4  C35  N36  single    1.368  0.020  1.368
 6V4  C35  N34  single    1.371  0.020  1.371
 6V4  C30  C29  aromatic  1.384  0.020  1.384
 6V4  C30  C31  aromatic  1.384  0.020  1.384
 6V4  C29  C25  aromatic  1.393  0.020  1.393
 6V4  C31  C32  aromatic  1.398  0.020  1.398
 6V4  C25  C23  single    1.463  0.020  1.463
 6V4  C25  C33  aromatic  1.394  0.020  1.394
 6V4  C23  S21  aromatic  1.736  0.020  1.736
 6V4  C32  C33  aromatic  1.394  0.020  1.394
 6V4  C32  N34  single    1.392  0.020  1.392
 6V4  C22  S21  aromatic  1.704  0.020  1.704
 6V4  C2   H1   single    0.930  0.020  1.080
 6V4  C5   H2   single    0.930  0.020  1.080
 6V4  C6   H3   single    0.930  0.020  1.080
 6V4  C12  H4   single    0.970  0.020  1.090
 6V4  C12  H5   single    0.970  0.020  1.090
 6V4  C13  H6   single    0.970  0.020  1.090
 6V4  C13  H7   single    0.970  0.020  1.090
 6V4  C15  H8   single    0.970  0.020  1.090
 6V4  C15  H9   single    0.970  0.020  1.090
 6V4  N11  H10  single    0.860  0.020  1.020
 6V4  C16  H12  single    0.970  0.020  1.090
 6V4  C16  H13  single    0.970  0.020  1.090
 6V4  C17  H14  single    0.970  0.020  1.090
 6V4  C17  H15  single    0.970  0.020  1.090
 6V4  C17  H16  single    0.970  0.020  1.090
 6V4  C22  H17  single    0.930  0.020  1.080
 6V4  C26  H18  single    0.970  0.020  1.090
 6V4  C27  H19  single    0.970  0.020  1.090
 6V4  C27  H20  single    0.970  0.020  1.090
 6V4  C27  H21  single    0.970  0.020  1.090
 6V4  C28  H22  single    0.970  0.020  1.090
 6V4  C28  H23  single    0.970  0.020  1.090
 6V4  C28  H24  single    0.970  0.020  1.090
 6V4  C29  H25  single    0.930  0.020  1.080
 6V4  C30  H26  single    0.930  0.020  1.080
 6V4  C31  H27  single    0.930  0.020  1.080
 6V4  C33  H28  single    0.930  0.020  1.080
 6V4  N34  H29  single    0.860  0.020  1.020
 6V4  N36  H30  single    0.860  0.020  1.020
 6V4  C39  H31  single    0.930  0.020  1.080
 6V4  C40  H32  single    0.930  0.020  1.080
 6V4  C41  H33  single    0.930  0.020  1.080
 6V4  C42  H34  single    0.930  0.020  1.080
 6V4  C43  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
 6V4  C7   C1   C6   119.63  3.000
 6V4  C6   C1   C2   119.64  3.000
 6V4  C7   C1   C2   120.52  3.000
 6V4  H1   C2   C3   120.41  3.000
 6V4  H1   C2   C1   119.20  3.000
 6V4  C3   C2   C1   120.39  3.000
 6V4  O10  C3   C4   114.74  3.000
 6V4  C4   C3   C2   119.92  3.000
 6V4  O10  C3   C2   125.33  3.000
 6V4  N11  C4   C5   125.21  3.000
 6V4  N11  C4   C3   115.63  3.000
 6V4  C5   C4   C3   119.16  3.000
 6V4  H2   C5   C6   119.37  3.000
 6V4  H2   C5   C4   120.28  3.000
 6V4  C6   C5   C4   120.35  3.000
 6V4  H3   C6   C5   119.17  3.000
 6V4  H3   C6   C1   120.32  3.000
 6V4  C5   C6   C1   120.50  3.000
 6V4  N9   C7   O8   123.11  3.000
 6V4  N9   C7   C1   117.44  3.000
 6V4  O8   C7   C1   119.40  3.000
 6V4  H5   C12  H4   107.79  3.000
 6V4  H5   C12  N9   109.37  3.000
 6V4  H4   C12  N9   110.65  3.000
 6V4  H5   C12  C13  109.90  3.000
 6V4  H4   C12  C13  108.98  3.000
 6V4  N9   C12  C13  110.11  3.000
 6V4  H7   C13  H6   107.06  3.000
 6V4  H7   C13  N14  112.01  3.000
 6V4  H6   C13  N14  109.23  3.000
 6V4  H7   C13  C12  108.78  3.000
 6V4  H6   C13  C12  108.44  3.000
 6V4  N14  C13  C12  111.18  3.000
 6V4  H9   C15  H8   107.07  3.000
 6V4  H9   C15  C16  109.33  3.000
 6V4  H8   C15  C16  108.74  3.000
 6V4  H9   C15  N14  112.03  3.000
 6V4  H8   C15  N14  109.12  3.000
 6V4  C16  C15  N14  110.44  3.000
 6V4  C16  N9   C12  112.67  3.000
 6V4  C16  N9   C7   120.90  3.000
 6V4  C12  N9   C7   124.98  3.000
 6V4  C26  O10  C3   121.62  3.000
 6V4  H10  N11  C18  114.69  3.000
 6V4  H10  N11  C4   115.54  3.000
 6V4  C18  N11  C4   129.76  3.000
 6V4  C17  N14  C15  111.79  3.000
 6V4  C17  N14  C13  111.73  3.000
 6V4  C15  N14  C13  110.73  3.000
 6V4  H13  C16  H12  107.96  3.000
 6V4  H13  C16  N9   109.84  3.000
 6V4  H12  C16  N9   108.17  3.000
 6V4  H13  C16  C15  110.42  3.000
 6V4  H12  C16  C15  109.35  3.000
 6V4  N9   C16  C15  111.02  3.000
 6V4  H16  C17  H15  107.87  3.000
 6V4  H16  C17  H14  107.80  3.000
 6V4  H15  C17  H14  107.82  3.000
 6V4  H16  C17  N14  109.95  3.000
 6V4  H15  C17  N14  109.96  3.000
 6V4  H14  C17  N14  113.27  3.000
 6V4  O20  C18  C19  121.81  3.000
 6V4  C19  C18  N11  112.06  3.000
 6V4  O20  C18  N11  126.13  3.000
 6V4  N24  C19  C22  115.37  3.000
 6V4  C22  C19  C18  124.62  3.000
 6V4  N24  C19  C18  120.01  3.000
 6V4  C23  S21  C22   89.89  3.000
 6V4  H17  C22  S21  121.81  3.000
 6V4  H17  C22  C19  128.70  3.000
 6V4  S21  C22  C19  109.49  3.000
 6V4  C25  C23  N24  123.81  3.000
 6V4  C25  C23  S21  123.04  3.000
 6V4  N24  C23  S21  113.15  3.000
 6V4  C23  N24  C19  112.10  3.000
 6V4  C33  C25  C29  120.76  3.000
 6V4  C33  C25  C23  120.46  3.000
 6V4  C29  C25  C23  118.77  3.000
 6V4  H18  C26  C28  108.55  3.000
 6V4  H18  C26  C27  110.12  3.000
 6V4  C28  C26  C27  112.17  3.000
 6V4  H18  C26  O10  109.11  3.000
 6V4  C28  C26  O10  105.92  3.000
 6V4  C27  C26  O10  110.84  3.000
 6V4  H21  C27  H20  107.42  3.000
 6V4  H21  C27  H19  108.28  3.000
 6V4  H20  C27  H19  108.12  3.000
 6V4  H21  C27  C26  112.60  3.000
 6V4  H20  C27  C26  109.57  3.000
 6V4  H19  C27  C26  110.71  3.000
 6V4  H24  C28  H23  107.89  3.000
 6V4  H24  C28  H22  108.73  3.000
 6V4  H23  C28  H22  107.94  3.000
 6V4  H24  C28  C26  111.05  3.000
 6V4  H23  C28  C26  109.76  3.000
 6V4  H22  C28  C26  111.34  3.000
 6V4  H25  C29  C30  120.68  3.000
 6V4  H25  C29  C25  120.28  3.000
 6V4  C30  C29  C25  119.04  3.000
 6V4  H26  C30  C31  119.34  3.000
 6V4  H26  C30  C29  119.99  3.000
 6V4  C31  C30  C29  120.67  3.000
 6V4  H27  C31  C32  119.73  3.000
 6V4  H27  C31  C30  119.62  3.000
 6V4  C32  C31  C30  120.64  3.000
 6V4  N34  C32  C33  124.51  3.000
 6V4  N34  C32  C31  116.56  3.000
 6V4  C33  C32  C31  118.92  3.000
 6V4  H28  C33  C32  119.73  3.000
 6V4  H28  C33  C25  120.29  3.000
 6V4  C32  C33  C25  119.96  3.000
 6V4  H29  N34  C35  117.29  3.000
 6V4  H29  N34  C32  114.32  3.000
 6V4  C35  N34  C32  128.31  3.000
 6V4  O37  C35  N36  123.91  3.000
 6V4  N36  C35  N34  112.26  3.000
 6V4  O37  C35  N34  123.84  3.000
 6V4  H30  N36  C38  114.73  3.000
 6V4  H30  N36  C35  117.63  3.000
 6V4  C38  N36  C35  126.73  3.000
 6V4  C43  C38  C39  119.06  3.000
 6V4  C43  C38  N36  117.24  3.000
 6V4  C39  C38  N36  123.66  3.000
 6V4  H31  C39  C40  119.28  3.000
 6V4  H31  C39  C38  121.06  3.000
 6V4  C40  C39  C38  119.66  3.000
 6V4  H32  C40  C41  119.94  3.000
 6V4  H32  C40  C39  118.78  3.000
 6V4  C41  C40  C39  121.27  3.000
 6V4  H33  C41  C42  120.54  3.000
 6V4  H33  C41  C40  120.49  3.000
 6V4  C42  C41  C40  118.97  3.000
 6V4  H34  C42  C43  119.29  3.000
 6V4  H34  C42  C41  120.35  3.000
 6V4  C43  C42  C41  120.36  3.000
 6V4  H35  C43  C42  119.68  3.000
 6V4  H35  C43  C38  119.65  3.000
 6V4  C42  C43  C38  120.67  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
 6V4  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 6V4  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 6V4  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 6V4  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 6V4  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 6V4  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 6V4  CONST_07  C25  C23  N24  C19  180.00   0.0  0
 6V4  CONST_08  S21  C23  N24  C19    0.00   0.0  0
 6V4  CONST_09  C23  S21  C22  C19    0.00   0.0  0
 6V4  CONST_12  N24  C19  C22  S21    0.00   0.0  0
 6V4  CONST_13  C23  N24  C19  C22    0.00   0.0  0
 6V4  CONST_14  N24  C23  S21  C22    0.00   0.0  0
 6V4  CONST_15  C25  C23  S21  C22  180.00   0.0  0
 6V4  CONST_16  C30  C29  C25  C23  180.00   0.0  0
 6V4  CONST_17  C32  C33  C25  C23  180.00   0.0  0
 6V4  CONST_20  C31  C30  C29  C25    0.00   0.0  0
 6V4  CONST_21  C31  C32  C33  C25    0.00   0.0  0
 6V4  CONST_22  C32  C31  C30  C29    0.00   0.0  0
 6V4  CONST_23  C32  C33  C25  C29    0.00   0.0  0
 6V4  CONST_24  C33  C25  C29  C30    0.00   0.0  0
 6V4  CONST_25  C33  C32  C31  C30    0.00   0.0  0
 6V4  CONST_26  C41  C40  C39  C38    0.00   0.0  0
 6V4  CONST_27  C41  C42  C43  C38    0.00   0.0  0
 6V4  CONST_28  C42  C41  C40  C39    0.00   0.0  0
 6V4  CONST_29  C42  C43  C38  C39    0.00   0.0  0
 6V4  CONST_30  C43  C42  C41  C40    0.00   0.0  0
 6V4  CONST_31  C43  C38  C39  C40    0.00   0.0  0
 6V4  CONST_32  O10  C3   C2   C1   180.00   0.0  0
 6V4  CONST_33  N11  C4   C3   C2   180.00   0.0  0
 6V4  CONST_34  C7   C1   C2   C3   180.00   0.0  0
 6V4  CONST_35  C7   C1   C6   C5   180.00   0.0  0
 6V4  CONST_36  O10  C3   C4   C5   180.00   0.0  0
 6V4  CONST_37  N11  C4   C5   C6   180.00   0.0  0
 6V4  CONST_38  C23  N24  C19  C18  180.00   0.0  0
 6V4  CONST_39  S21  C22  C19  C18  180.00   0.0  0
 6V4  CONST_40  N34  C32  C33  C25  180.00   0.0  0
 6V4  CONST_41  N34  C32  C31  C30  180.00   0.0  0
 6V4  CONST_42  C40  C39  C38  N36  180.00   0.0  0
 6V4  CONST_43  C42  C43  C38  N36  180.00   0.0  0
 6V4  CONST_45  C16  N9   C7   C1   180.00   0.0  0
 6V4  CONST_46  H2   C5   C6   C1   180.00   0.0  0
 6V4  CONST_47  H3   C6   C1   C2   180.00   0.0  0
 6V4  CONST_48  H1   C2   C3   C4   180.00   0.0  0
 6V4  CONST_49  H25  C29  C25  C23    0.00   0.0  0
 6V4  CONST_50  H28  C33  C25  C23    0.00   0.0  0
 6V4  CONST_51  H17  C22  S21  C23  180.00   0.0  0
 6V4  CONST_52  H26  C30  C29  C25  180.00   0.0  0
 6V4  CONST_53  H27  C31  C30  C29  180.00   0.0  0
 6V4  CONST_54  H32  C40  C39  C38  180.00   0.0  0
 6V4  CONST_55  H34  C42  C43  C38  180.00   0.0  0
 6V4  CONST_56  H33  C41  C40  C39  180.00   0.0  0
 6V4  CONST_57  H35  C43  C38  C39  180.00   0.0  0
 6V4  CONST_58  H31  C39  C40  C41  180.00   0.0  0
 6V4  CONST_59  C19  C18  N11  C4   180.00   0.0  0
 6V4  CONST_61  C16  N9   C7   O8     0.00   0.0  0
 6V4  CONST_62  C18  N11  C4   C3   180.00   0.0  0
 6V4  CONST_63  C18  N11  C4   C5     0.00   0.0  0
 6V4  CONST_64  C35  N34  C32  C31  180.00   0.0  0
 6V4  CONST_65  C35  N34  C32  C33    0.00   0.0  0
 6V4  CONST_68  H10  N11  C4   C3     0.00   0.0  0
 6V4  CONST_69  H29  N34  C32  C31    0.00   0.0  0
 6V4  CONST_71  O20  C18  N11  C4     0.00   0.0  0
 6V4  CONST_72  O37  C35  N34  C32    0.00   0.0  0
 6V4  CONST_73  C38  N36  C35  O37    0.00   0.0  0
 6V4  CONST_74  N36  C35  N34  C32  180.00   0.0  0
 6V4  CONST_75  C38  N36  C35  N34  180.00   0.0  0
 6V4  Var_01    C15  C16  N9   C12   54.34  30.0  1
 6V4  Var_02    C15  N14  C13  C12  -58.38  30.0  1
 6V4  Var_03    C16  N9   C12  C13  -53.95  30.0  1
 6V4  Var_04    C16  C15  N14  C13   57.84  30.0  1
 6V4  Var_05    N14  C13  C12  N9    55.65  30.0  1
 6V4  Var_06    N14  C15  C16  N9   -55.47  30.0  1
 6V4  Var_07    N9   C7   C1   C2    52.48  30.0  2
 6V4  Var_08    N24  C19  C18  N11   -0.65  30.0  2
 6V4  Var_09    H14  C17  N14  C13   62.53  30.0  3
 6V4  Var_10    C27  C26  O10  C3    75.16  30.0  3
 6V4  Var_11    H19  C27  C26  O10   62.04  30.0  3
 6V4  Var_12    H22  C28  C26  O10   60.26  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
 6V4  plan-1  C18  0.020
 6V4  plan-1  C19  0.020
 6V4  plan-1  S21  0.020
 6V4  plan-1  C22  0.020
 6V4  plan-1  C23  0.020
 6V4  plan-1  N24  0.020
 6V4  plan-1  C25  0.020
 6V4  plan-1  H17  0.020
 6V4  plan-2  C1   0.020
 6V4  plan-2  C7   0.020
 6V4  plan-2  C12  0.020
 6V4  plan-2  O8   0.020
 6V4  plan-2  N9   0.020
 6V4  plan-2  C16  0.020
 6V4  plan-3  C1   0.020
 6V4  plan-3  C2   0.020
 6V4  plan-3  C3   0.020
 6V4  plan-3  C4   0.020
 6V4  plan-3  C5   0.020
 6V4  plan-3  C6   0.020
 6V4  plan-3  C7   0.020
 6V4  plan-3  O10  0.020
 6V4  plan-3  N11  0.020
 6V4  plan-3  H1   0.020
 6V4  plan-3  H2   0.020
 6V4  plan-3  H3   0.020
 6V4  plan-4  C23  0.020
 6V4  plan-4  C25  0.020
 6V4  plan-4  C29  0.020
 6V4  plan-4  C30  0.020
 6V4  plan-4  C31  0.020
 6V4  plan-4  C32  0.020
 6V4  plan-4  C33  0.020
 6V4  plan-4  N34  0.020
 6V4  plan-4  H25  0.020
 6V4  plan-4  H26  0.020
 6V4  plan-4  H27  0.020
 6V4  plan-4  H28  0.020
 6V4  plan-5  N36  0.020
 6V4  plan-5  C38  0.020
 6V4  plan-5  C39  0.020
 6V4  plan-5  C40  0.020
 6V4  plan-5  C41  0.020
 6V4  plan-5  C42  0.020
 6V4  plan-5  C43  0.020
 6V4  plan-5  H31  0.020
 6V4  plan-5  H32  0.020
 6V4  plan-5  H33  0.020
 6V4  plan-5  H34  0.020
 6V4  plan-5  H35  0.020
 6V4  plan-6  C4   0.020
 6V4  plan-6  N11  0.020
 6V4  plan-6  C18  0.020
 6V4  plan-6  C19  0.020
 6V4  plan-6  O20  0.020
 6V4  plan-6  H10  0.020
 6V4  plan-7  C32  0.020
 6V4  plan-7  N34  0.020
 6V4  plan-7  C35  0.020
 6V4  plan-7  N36  0.020
 6V4  plan-7  O37  0.020
 6V4  plan-7  C38  0.020
 6V4  plan-7  H29  0.020
 6V4  plan-7  H30  0.020

