# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 18:06:02 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: ~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-2-[3-(phenylcarbamoyl)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(c3)C(=O)Nc4ccccc4)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
 6V5  6V5  ~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide  ligand  75  42  .  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_6V5
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
 6V5  C1   C  CR6   0  -0.068   -5.7005  -0.6767   0.6936
 6V5  C2   C  CR16  0  -0.383   -4.6793   0.2581   0.8596
 6V5  C3   C  CR6   0   0.359   -3.3640  -0.0869   0.6037
 6V5  C4   C  CR6   0   0.281   -3.0514  -1.3923   0.1661
 6V5  C5   C  CR16  0  -0.310   -4.0768  -2.3188   0.0145
 6V5  C6   C  CR16  0  -0.296   -5.3907  -1.9644   0.2905
 6V5  C7   C  C     0   0.513   -7.1104  -0.3312   1.0514
 6V5  C12  C  CH1   0  -0.000   -2.4869   2.1466   0.9225
 6V5  C13  C  CH3   0  -0.670   -1.1426   2.6881   1.3634
 6V5  C14  C  CH3   0  -0.683   -2.9695   2.7872  -0.3673
 6V5  C15  C  CH2   0  -0.326   -7.1401   1.4677  -0.6688
 6V5  O8   O  O     0  -0.487   -7.7281  -1.0518   1.8253
 6V5  N9   N  NT    0  -0.454   -7.6232   0.8056   0.5322
 6V5  N10  N  NH1   0  -0.752   -1.7047  -1.6449  -0.0774
 6V5  O11  O  O2    0  -0.499   -2.3075   0.7325   0.7571
 6V5  C16  C  CH2   0  -0.267   -8.1831   1.3772  -1.7719
 6V5  N17  N  NT    0  -0.415   -9.4529   1.9187  -1.3362
 6V5  C18  C  CH2   0  -0.280   -9.9352   1.2115  -0.1669
 6V5  C19  C  CH2   0  -0.318   -8.9213   1.2991   0.9597
 6V5  C20  C  CH3   0  -0.518  -10.4289   1.9200  -2.4016
 6V5  C21  C  C     0   0.510   -1.1026  -2.7966  -0.4478
 6V5  C22  C  CR5   0   0.246    0.3687  -2.6514  -0.5810
 6V5  O23  O  O     0  -0.456   -1.6587  -3.8606  -0.6570
 6V5  N24  N  N     0  -0.438    0.9704  -1.4581  -0.3289
 6V5  C25  C  CR5   0   0.037    2.2541  -1.5196  -0.4847
 6V5  S26  S  S2    0   0.290    2.8103  -3.0921  -0.9656
 6V5  C27  C  CR15  0  -0.515    1.2058  -3.6618  -0.9425
 6V5  C28  C  CR6   0   0.117    3.1537  -0.3864  -0.2724
 6V5  C29  C  CR16  0  -0.279    2.6203   0.8442   0.1173
 6V5  C30  C  CR16  0  -0.223    3.4543   1.9264   0.3284
 6V5  C31  C  CR16  0  -0.295    4.8272   1.7977   0.1682
 6V5  C32  C  CR6   0  -0.021    5.3703   0.5749  -0.2164
 6V5  C33  C  CR16  0  -0.349    4.5272  -0.5057  -0.4498
 6V5  C34  C  C     0   0.534    6.8348   0.3702  -0.4436
 6V5  N35  N  NH1   0  -0.759    7.6430   1.1523   0.3118
 6V5  O36  O  O     0  -0.456    7.2336  -0.4565  -1.2448
 6V5  C37  C  CR6   0   0.380    9.0427   1.2007   0.3294
 6V5  C38  C  CR16  0  -0.309    9.8574   0.6982  -0.6860
 6V5  C39  C  CR16  0  -0.246   11.2371   0.8171  -0.5784
 6V5  C40  C  CR16  0  -0.271   11.8246   1.4288   0.5190
 6V5  C41  C  CR16  0  -0.244   11.0104   1.9343   1.5242
 6V5  C42  C  CR16  0  -0.350    9.6339   1.8214   1.4322
 6V5  H1   H  HCR6  0   0.294   -4.9261   1.2531   1.2055
 6V5  H2   H  HCR6  0   0.285   -3.8585  -3.3205  -0.3170
 6V5  H3   H  HCR6  0   0.260   -6.1717  -2.7031   0.1702
 6V5  H4   H  HCH1  0   0.238   -3.2131   2.3229   1.7230
 6V5  H5   H  HCH3  0   0.231   -0.3922   2.5600   0.5813
 6V5  H6   H  HCH3  0   0.241   -1.2271   3.7535   1.5738
 6V5  H7   H  HCH3  0   0.245   -0.7933   2.1933   2.2694
 6V5  H8   H  HCH3  0   0.237   -2.2316   2.6612  -1.1608
 6V5  H9   H  HCH3  0   0.241   -3.9170   2.3714  -0.7105
 6V5  H10  H  HCH3  0   0.245   -3.1205   3.8553  -0.2113
 6V5  H11  H  HCH2  0   0.244   -6.9283   2.5168  -0.4427
 6V5  H12  H  HCH2  0   0.274   -6.2188   1.0090  -1.0164
 6V5  H13  H  HNH1  0   0.422   -1.0812  -0.8583   0.0557
 6V5  H14  H  HCH2  0   0.247   -7.8274   1.9467  -2.6339
 6V5  H15  H  HCH2  0   0.196   -8.2722   0.3243  -2.0939
 6V5  H17  H  HCH2  0   0.244  -10.8721   1.6653   0.1649
 6V5  H18  H  HCH2  0   0.199  -10.1463   0.1502  -0.3853
 6V5  H19  H  HCH2  0   0.265   -9.2632   0.7345   1.8225
 6V5  H20  H  HCH2  0   0.247   -8.8052   2.3436   1.2647
 6V5  H21  H  HCH3  0   0.235  -11.3520   2.3910  -2.0606
 6V5  H22  H  HCH3  0   0.235  -10.0551   2.4945  -3.2505
 6V5  H23  H  HCH3  0   0.194  -10.6799   0.9111  -2.7635
 6V5  H24  H  HCR5  0   0.324    0.9623  -4.6832  -1.1879
 6V5  H25  H  HCR6  0   0.267    1.5516   0.9472   0.2480
 6V5  H26  H  HCR6  0   0.273    3.0362   2.8811   0.6169
 6V5  H27  H  HCR6  0   0.275    5.4549   2.6667   0.3198
 6V5  H28  H  HCR6  0   0.264    4.9645  -1.4459  -0.7639
 6V5  H29  H  HNH1  0   0.422    7.1992   1.6853   1.0443
 6V5  H30  H  HCR6  0   0.277    9.4358   0.2242  -1.5569
 6V5  H31  H  HCR6  0   0.260   11.8562   0.4235  -1.3743
 6V5  H32  H  HCR6  0   0.257   12.9008   1.5136   0.5898
 6V5  H33  H  HCR6  0   0.262   11.4457   2.4174   2.3890
 6V5  H34  H  HCR6  0   0.271    9.0103   2.2186   2.2249

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
 6V5  C14  C12  single    1.519  0.020  1.519
 6V5  O8   C7   double    1.225  0.020  1.225
 6V5  C12  C13  single    1.515  0.020  1.515
 6V5  C12  O11  single    1.435  0.020  1.435
 6V5  C7   N9   single    1.351  0.020  1.351
 6V5  C7   C1   single    1.495  0.020  1.495
 6V5  C2   C1   aromatic  1.394  0.020  1.394
 6V5  C2   C3   aromatic  1.384  0.020  1.384
 6V5  C19  N9   single    1.453  0.020  1.453
 6V5  C19  C18  single    1.518  0.020  1.518
 6V5  C15  N9   single    1.454  0.020  1.454
 6V5  C15  C16  single    1.521  0.020  1.521
 6V5  C1   C6   aromatic  1.384  0.020  1.384
 6V5  O11  C3   single    1.346  0.020  1.346
 6V5  C3   C4   aromatic  1.412  0.020  1.412
 6V5  N17  C18  single    1.449  0.020  1.449
 6V5  N17  C16  single    1.448  0.020  1.448
 6V5  N17  C20  single    1.445  0.020  1.445
 6V5  C6   C5   aromatic  1.389  0.020  1.389
 6V5  C30  C29  aromatic  1.383  0.020  1.383
 6V5  C30  C31  aromatic  1.388  0.020  1.388
 6V5  C4   C5   aromatic  1.390  0.020  1.390
 6V5  C4   N10  single    1.392  0.020  1.392
 6V5  C29  C28  aromatic  1.397  0.020  1.397
 6V5  C31  C32  aromatic  1.392  0.020  1.392
 6V5  N10  C21  single    1.351  0.020  1.351
 6V5  C28  C25  single    1.462  0.020  1.462
 6V5  C28  C33  aromatic  1.390  0.020  1.390
 6V5  N24  C25  aromatic  1.295  0.020  1.295
 6V5  N24  C22  aromatic  1.360  0.020  1.360
 6V5  C32  C33  aromatic  1.390  0.020  1.390
 6V5  C32  C34  single    1.496  0.020  1.496
 6V5  C21  C22  single    1.484  0.020  1.484
 6V5  C21  O23  double    1.219  0.020  1.219
 6V5  C25  S26  aromatic  1.736  0.020  1.736
 6V5  C22  C27  aromatic  1.361  0.020  1.361
 6V5  C34  N35  single    1.355  0.020  1.355
 6V5  C34  O36  double    1.218  0.020  1.218
 6V5  N35  C37  single    1.401  0.020  1.401
 6V5  C27  S26  aromatic  1.703  0.020  1.703
 6V5  C37  C38  aromatic  1.395  0.020  1.395
 6V5  C37  C42  aromatic  1.397  0.020  1.397
 6V5  C38  C39  aromatic  1.389  0.020  1.389
 6V5  C42  C41  aromatic  1.384  0.020  1.384
 6V5  C39  C40  aromatic  1.387  0.020  1.387
 6V5  C41  C40  aromatic  1.389  0.020  1.389
 6V5  C2   H1   single    0.930  0.020  1.080
 6V5  C5   H2   single    0.930  0.020  1.080
 6V5  C6   H3   single    0.930  0.020  1.080
 6V5  C12  H4   single    0.970  0.020  1.090
 6V5  C13  H5   single    0.970  0.020  1.090
 6V5  C13  H6   single    0.970  0.020  1.090
 6V5  C13  H7   single    0.970  0.020  1.090
 6V5  C14  H8   single    0.970  0.020  1.090
 6V5  C14  H9   single    0.970  0.020  1.090
 6V5  C14  H10  single    0.970  0.020  1.090
 6V5  C15  H11  single    0.970  0.020  1.090
 6V5  C15  H12  single    0.970  0.020  1.090
 6V5  N10  H13  single    0.860  0.020  1.020
 6V5  C16  H14  single    0.970  0.020  1.090
 6V5  C16  H15  single    0.970  0.020  1.090
 6V5  C18  H17  single    0.970  0.020  1.090
 6V5  C18  H18  single    0.970  0.020  1.090
 6V5  C19  H19  single    0.970  0.020  1.090
 6V5  C19  H20  single    0.970  0.020  1.090
 6V5  C20  H21  single    0.970  0.020  1.090
 6V5  C20  H22  single    0.970  0.020  1.090
 6V5  C20  H23  single    0.970  0.020  1.090
 6V5  C27  H24  single    0.930  0.020  1.080
 6V5  C29  H25  single    0.930  0.020  1.080
 6V5  C30  H26  single    0.930  0.020  1.080
 6V5  C31  H27  single    0.930  0.020  1.080
 6V5  C33  H28  single    0.930  0.020  1.080
 6V5  N35  H29  single    0.860  0.020  1.020
 6V5  C38  H30  single    0.930  0.020  1.080
 6V5  C39  H31  single    0.930  0.020  1.080
 6V5  C40  H32  single    0.930  0.020  1.080
 6V5  C41  H33  single    0.930  0.020  1.080
 6V5  C42  H34  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
 6V5  C7   C1   C6   119.72  3.000
 6V5  C6   C1   C2   119.63  3.000
 6V5  C7   C1   C2   120.48  3.000
 6V5  H1   C2   C3   120.35  3.000
 6V5  H1   C2   C1   119.18  3.000
 6V5  C3   C2   C1   120.46  3.000
 6V5  O11  C3   C4   115.12  3.000
 6V5  C4   C3   C2   119.89  3.000
 6V5  O11  C3   C2   124.98  3.000
 6V5  N10  C4   C5   125.01  3.000
 6V5  N10  C4   C3   115.87  3.000
 6V5  C5   C4   C3   119.12  3.000
 6V5  H2   C5   C6   119.35  3.000
 6V5  H2   C5   C4   120.24  3.000
 6V5  C6   C5   C4   120.40  3.000
 6V5  H3   C6   C5   119.12  3.000
 6V5  H3   C6   C1   120.40  3.000
 6V5  C5   C6   C1   120.47  3.000
 6V5  N9   C7   O8   123.13  3.000
 6V5  N9   C7   C1   117.42  3.000
 6V5  O8   C7   C1   119.40  3.000
 6V5  H4   C12  O11  109.01  3.000
 6V5  H4   C12  C14  110.01  3.000
 6V5  O11  C12  C14  110.95  3.000
 6V5  H4   C12  C13  108.55  3.000
 6V5  O11  C12  C13  105.95  3.000
 6V5  C14  C12  C13  112.24  3.000
 6V5  H7   C13  H6   107.95  3.000
 6V5  H7   C13  H5   108.79  3.000
 6V5  H6   C13  H5   107.85  3.000
 6V5  H7   C13  C12  111.36  3.000
 6V5  H6   C13  C12  109.69  3.000
 6V5  H5   C13  C12  111.08  3.000
 6V5  H10  C14  H9   107.36  3.000
 6V5  H10  C14  H8   108.12  3.000
 6V5  H9   C14  H8   108.36  3.000
 6V5  H10  C14  C12  109.62  3.000
 6V5  H9   C14  C12  112.50  3.000
 6V5  H8   C14  C12  110.74  3.000
 6V5  H12  C15  H11  107.87  3.000
 6V5  H12  C15  C16  108.93  3.000
 6V5  H11  C15  C16  109.86  3.000
 6V5  H12  C15  N9   110.72  3.000
 6V5  H11  C15  N9   109.29  3.000
 6V5  C16  C15  N9   110.13  3.000
 6V5  C19  N9   C15  112.66  3.000
 6V5  C15  N9   C7   125.07  3.000
 6V5  C19  N9   C7   120.79  3.000
 6V5  H13  N10  C21  115.07  3.000
 6V5  H13  N10  C4   115.59  3.000
 6V5  C21  N10  C4   129.34  3.000
 6V5  C12  O11  C3   121.00  3.000
 6V5  H15  C16  H14  107.04  3.000
 6V5  H15  C16  N17  111.93  3.000
 6V5  H14  C16  N17  109.15  3.000
 6V5  H15  C16  C15  108.88  3.000
 6V5  H14  C16  C15  108.54  3.000
 6V5  N17  C16  C15  111.16  3.000
 6V5  C20  N17  C18  111.75  3.000
 6V5  C20  N17  C16  111.78  3.000
 6V5  C18  N17  C16  110.62  3.000
 6V5  H18  C18  H17  107.18  3.000
 6V5  H18  C18  C19  109.27  3.000
 6V5  H17  C18  C19  108.87  3.000
 6V5  H18  C18  N17  111.91  3.000
 6V5  H17  C18  N17  109.13  3.000
 6V5  C19  C18  N17  110.38  3.000
 6V5  H20  C19  H19  107.95  3.000
 6V5  H20  C19  C18  109.43  3.000
 6V5  H19  C19  C18  110.43  3.000
 6V5  H20  C19  N9   108.14  3.000
 6V5  H19  C19  N9   109.78  3.000
 6V5  C18  C19  N9   111.02  3.000
 6V5  H23  C20  H22  107.75  3.000
 6V5  H23  C20  H21  107.79  3.000
 6V5  H22  C20  H21  107.80  3.000
 6V5  H23  C20  N17  113.30  3.000
 6V5  H22  C20  N17  110.05  3.000
 6V5  H21  C20  N17  109.96  3.000
 6V5  O23  C21  C22  121.49  3.000
 6V5  O23  C21  N10  126.00  3.000
 6V5  C22  C21  N10  112.51  3.000
 6V5  C27  C22  N24  115.37  3.000
 6V5  C27  C22  C21  124.12  3.000
 6V5  N24  C22  C21  120.51  3.000
 6V5  C25  N24  C22  112.01  3.000
 6V5  C28  C25  S26  123.03  3.000
 6V5  S26  C25  N24  113.21  3.000
 6V5  C28  C25  N24  123.76  3.000
 6V5  C27  S26  C25   89.85  3.000
 6V5  H24  C27  S26  121.78  3.000
 6V5  H24  C27  C22  128.66  3.000
 6V5  S26  C27  C22  109.56  3.000
 6V5  C33  C28  C29  119.25  3.000
 6V5  C33  C28  C25  121.52  3.000
 6V5  C29  C28  C25  119.23  3.000
 6V5  H25  C29  C30  120.20  3.000
 6V5  H25  C29  C28  119.67  3.000
 6V5  C30  C29  C28  120.13  3.000
 6V5  H26  C30  C31  119.67  3.000
 6V5  H26  C30  C29  119.91  3.000
 6V5  C31  C30  C29  120.42  3.000
 6V5  H27  C31  C32  121.17  3.000
 6V5  H27  C31  C30  118.87  3.000
 6V5  C32  C31  C30  119.94  3.000
 6V5  C34  C32  C33  117.50  3.000
 6V5  C34  C32  C31  122.96  3.000
 6V5  C33  C32  C31  119.51  3.000
 6V5  H28  C33  C32  118.58  3.000
 6V5  H28  C33  C28  120.68  3.000
 6V5  C32  C33  C28  120.74  3.000
 6V5  O36  C34  N35  124.27  3.000
 6V5  O36  C34  C32  120.87  3.000
 6V5  N35  C34  C32  114.85  3.000
 6V5  H29  N35  C37  114.35  3.000
 6V5  H29  N35  C34  116.57  3.000
 6V5  C37  N35  C34  128.54  3.000
 6V5  C42  C37  C38  119.17  3.000
 6V5  C42  C37  N35  116.63  3.000
 6V5  C38  C37  N35  124.18  3.000
 6V5  H30  C38  C39  119.27  3.000
 6V5  H30  C38  C37  121.21  3.000
 6V5  C39  C38  C37  119.52  3.000
 6V5  H31  C39  C40  119.99  3.000
 6V5  H31  C39  C38  118.69  3.000
 6V5  C40  C39  C38  121.32  3.000
 6V5  H32  C40  C41  120.48  3.000
 6V5  H32  C40  C39  120.52  3.000
 6V5  C41  C40  C39  119.00  3.000
 6V5  H33  C41  C42  119.31  3.000
 6V5  H33  C41  C40  120.34  3.000
 6V5  C42  C41  C40  120.35  3.000
 6V5  H34  C42  C41  119.58  3.000
 6V5  H34  C42  C37  119.78  3.000
 6V5  C41  C42  C37  120.64  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
 6V5  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6V5  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 6V5  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 6V5  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6V5  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 6V5  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 6V5  CONST_07  C28  C25  N24  C22   180.00   0.0  0
 6V5  CONST_08  S26  C25  N24  C22     0.00   0.0  0
 6V5  CONST_09  C25  S26  C27  C22     0.00   0.0  0
 6V5  CONST_10  C29  C28  C25  N24     0.00   0.0  0
 6V5  CONST_11  C33  C28  C25  N24   180.00   0.0  0
 6V5  CONST_12  C27  S26  C25  N24     0.00   0.0  0
 6V5  CONST_13  S26  C27  C22  N24     0.00   0.0  0
 6V5  CONST_14  C30  C29  C28  C25   180.00   0.0  0
 6V5  CONST_15  C32  C33  C28  C25   180.00   0.0  0
 6V5  CONST_16  C27  C22  N24  C25     0.00   0.0  0
 6V5  CONST_17  C29  C28  C25  S26   180.00   0.0  0
 6V5  CONST_18  C33  C28  C25  S26     0.00   0.0  0
 6V5  CONST_19  C28  C25  S26  C27   180.00   0.0  0
 6V5  CONST_20  C31  C30  C29  C28     0.00   0.0  0
 6V5  CONST_21  C31  C32  C33  C28     0.00   0.0  0
 6V5  CONST_22  C32  C31  C30  C29     0.00   0.0  0
 6V5  CONST_23  C32  C33  C28  C29     0.00   0.0  0
 6V5  CONST_24  C33  C28  C29  C30     0.00   0.0  0
 6V5  CONST_25  C33  C32  C31  C30     0.00   0.0  0
 6V5  CONST_26  C40  C39  C38  C37     0.00   0.0  0
 6V5  CONST_27  C40  C41  C42  C37     0.00   0.0  0
 6V5  CONST_28  C41  C42  C37  C38     0.00   0.0  0
 6V5  CONST_29  C41  C40  C39  C38     0.00   0.0  0
 6V5  CONST_30  C42  C37  C38  C39     0.00   0.0  0
 6V5  CONST_31  C42  C41  C40  C39     0.00   0.0  0
 6V5  CONST_32  O11  C3   C2   C1    180.00   0.0  0
 6V5  CONST_33  N10  C4   C3   C2    180.00   0.0  0
 6V5  CONST_34  C7   C1   C2   C3    180.00   0.0  0
 6V5  CONST_35  C7   C1   C6   C5    180.00   0.0  0
 6V5  CONST_36  O11  C3   C4   C5    180.00   0.0  0
 6V5  CONST_37  N10  C4   C5   C6    180.00   0.0  0
 6V5  CONST_38  C25  N24  C22  C21   180.00   0.0  0
 6V5  CONST_39  S26  C27  C22  C21   180.00   0.0  0
 6V5  CONST_40  C34  C32  C33  C28   180.00   0.0  0
 6V5  CONST_41  C34  C32  C31  C30   180.00   0.0  0
 6V5  CONST_42  C39  C38  C37  N35   180.00   0.0  0
 6V5  CONST_43  C41  C42  C37  N35   180.00   0.0  0
 6V5  CONST_44  C19  N9   C7   C1    180.00   0.0  0
 6V5  CONST_46  H2   C5   C6   C1    180.00   0.0  0
 6V5  CONST_47  H3   C6   C1   C2    180.00   0.0  0
 6V5  CONST_48  H1   C2   C3   C4    180.00   0.0  0
 6V5  CONST_49  H24  C27  C22  N24   180.00   0.0  0
 6V5  CONST_50  H25  C29  C28  C25     0.00   0.0  0
 6V5  CONST_51  H28  C33  C28  C25     0.00   0.0  0
 6V5  CONST_52  H26  C30  C29  C28   180.00   0.0  0
 6V5  CONST_53  H27  C31  C30  C29   180.00   0.0  0
 6V5  CONST_54  H31  C39  C38  C37   180.00   0.0  0
 6V5  CONST_55  H33  C41  C42  C37   180.00   0.0  0
 6V5  CONST_56  H34  C42  C37  C38   180.00   0.0  0
 6V5  CONST_57  H32  C40  C39  C38   180.00   0.0  0
 6V5  CONST_58  H30  C38  C39  C40   180.00   0.0  0
 6V5  CONST_59  C22  C21  N10  C4    180.00   0.0  0
 6V5  CONST_61  C19  N9   C7   O8      0.00   0.0  0
 6V5  CONST_62  C37  N35  C34  C32   180.00   0.0  0
 6V5  CONST_63  C21  N10  C4   C3    180.00   0.0  0
 6V5  CONST_64  C21  N10  C4   C5      0.00   0.0  0
 6V5  CONST_67  H13  N10  C4   C3      0.00   0.0  0
 6V5  CONST_68  H29  N35  C37  C38   180.00   0.0  0
 6V5  CONST_69  O23  C21  N10  C4      0.00   0.0  0
 6V5  CONST_70  C37  N35  C34  O36     0.00   0.0  0
 6V5  Var_01    C18  C19  N9   C15    54.28  30.0  1
 6V5  Var_02    C18  N17  C16  C15   -58.57  30.0  1
 6V5  Var_03    N17  C18  C19  N9    -55.63  30.0  1
 6V5  Var_04    N17  C16  C15  N9     55.66  30.0  1
 6V5  Var_05    C19  N9   C15  C16   -53.81  30.0  1
 6V5  Var_06    C19  C18  N17  C16    58.10  30.0  1
 6V5  Var_07    N9   C7   C1   C2     51.71  30.0  2
 6V5  Var_08    N24  C22  C21  N10     0.51  30.0  2
 6V5  Var_09    N35  C34  C32  C31    30.35  30.0  2
 6V5  Var_10    H21  C20  N17  C16  -176.41  30.0  3
 6V5  Var_11    C14  C12  O11  C3    -70.01  30.0  2
 6V5  Var_12    H8   C14  C12  C13    56.22  30.0  3
 6V5  Var_13    H5   C13  C12  C14   -56.50  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
 6V5  plan-1  C21  0.020
 6V5  plan-1  C22  0.020
 6V5  plan-1  N24  0.020
 6V5  plan-1  C25  0.020
 6V5  plan-1  S26  0.020
 6V5  plan-1  C27  0.020
 6V5  plan-1  C28  0.020
 6V5  plan-1  H24  0.020
 6V5  plan-2  C1   0.020
 6V5  plan-2  C7   0.020
 6V5  plan-2  C15  0.020
 6V5  plan-2  O8   0.020
 6V5  plan-2  N9   0.020
 6V5  plan-2  C19  0.020
 6V5  plan-3  C1   0.020
 6V5  plan-3  C2   0.020
 6V5  plan-3  C3   0.020
 6V5  plan-3  C4   0.020
 6V5  plan-3  C5   0.020
 6V5  plan-3  C6   0.020
 6V5  plan-3  C7   0.020
 6V5  plan-3  N10  0.020
 6V5  plan-3  O11  0.020
 6V5  plan-3  H1   0.020
 6V5  plan-3  H2   0.020
 6V5  plan-3  H3   0.020
 6V5  plan-4  C25  0.020
 6V5  plan-4  C28  0.020
 6V5  plan-4  C29  0.020
 6V5  plan-4  C30  0.020
 6V5  plan-4  C31  0.020
 6V5  plan-4  C32  0.020
 6V5  plan-4  C33  0.020
 6V5  plan-4  C34  0.020
 6V5  plan-4  H25  0.020
 6V5  plan-4  H26  0.020
 6V5  plan-4  H27  0.020
 6V5  plan-4  H28  0.020
 6V5  plan-5  N35  0.020
 6V5  plan-5  C37  0.020
 6V5  plan-5  C38  0.020
 6V5  plan-5  C39  0.020
 6V5  plan-5  C40  0.020
 6V5  plan-5  C41  0.020
 6V5  plan-5  C42  0.020
 6V5  plan-5  H30  0.020
 6V5  plan-5  H31  0.020
 6V5  plan-5  H32  0.020
 6V5  plan-5  H33  0.020
 6V5  plan-5  H34  0.020
 6V5  plan-6  C4   0.020
 6V5  plan-6  N10  0.020
 6V5  plan-6  C21  0.020
 6V5  plan-6  C22  0.020
 6V5  plan-6  O23  0.020
 6V5  plan-6  H13  0.020
 6V5  plan-7  C32  0.020
 6V5  plan-7  C34  0.020
 6V5  plan-7  N35  0.020
 6V5  plan-7  O36  0.020
 6V5  plan-7  C37  0.020
 6V5  plan-7  H29  0.020

