# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:16:45 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
#
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
 6TC  6TC  ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide  ligand  72  40  .  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_6TC
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
 6TC  C26  C  CR16  0  -0.265  -6.5413  -2.2872   1.4292
 6TC  C25  C  CR16  0  -0.242  -6.2610  -1.4473   0.3608
 6TC  C27  C  CR16  0  -0.242  -5.7771  -3.4318   1.6262
 6TC  C31  C  CR16  0  -0.297  -2.1482  -0.2103  -1.9760
 6TC  C24  C  CR16  0  -0.279  -5.2181  -1.7488  -0.5060
 6TC  C28  C  CR16  0  -0.289  -4.7378  -3.7318   0.7583
 6TC  C7   C  CR16  0  -0.298   4.2501   1.3519   0.8494
 6TC  C39  C  CR16  0  -0.285   4.0301  -0.7799   1.8883
 6TC  C6   C  CR16  0  -0.366   5.6159   1.1482   0.6791
 6TC  C40  C  CR16  0  -0.338   5.3835  -1.0016   1.7260
 6TC  C32  C  CR16  0  -0.250  -2.6142   1.0274  -2.3639
 6TC  C36  C  CR15  0  -0.207  -3.1209   2.7731   0.8231
 6TC  C38  C  CR16  0  -0.339  -2.2960   0.3979   0.3600
 6TC  C19  C  CR15  0  -0.044  -0.4047  -3.5640   0.6586
 6TC  C35  C  CR15  0  -0.462  -3.5131   3.8487   0.1068
 6TC  C37  C  CR56  0   0.205  -2.7641   1.6611  -0.0098
 6TC  C30  C  CR6   0   0.002  -1.9912  -0.5332  -0.6161
 6TC  C18  C  CR5   0  -0.364  -0.3819  -2.1589   0.5872
 6TC  C23  C  CR6   0   0.119  -4.4506  -2.8919  -0.3152
 6TC  C8   C  CR6   0   0.108   3.4346   0.4035   1.4482
 6TC  C5   C  CR6   0   0.385   6.1953  -0.0390   1.1169
 6TC  C33  C  CR56  0  -0.232  -2.9162   1.9596  -1.3752
 6TC  C29  C  CR5   0   0.506  -1.4622  -1.8398  -0.2178
 6TC  C16  C  C     0   0.485   0.5353  -1.3041   1.3742
 6TC  C13  C  C     0   0.544   0.7889   1.4111  -2.6299
 6TC  C1   C  CH3   0  -0.665   9.7956   0.0927   0.7137
 6TC  C3   C  CH3   0  -0.680   8.1981   0.2825  -1.2200
 6TC  C22  C  CH2   0  -0.411  -3.3029  -3.2061  -1.2383
 6TC  C9   C  CH2   0  -0.420   1.9558   0.6401   1.6099
 6TC  C12  C  CH2   0  -0.611   0.8842   1.3148  -1.1220
 6TC  C11  C  CH2   0  -0.283   1.2849  -0.0781  -0.6515
 6TC  C2   C  CH1   0  -0.002   8.3974   0.4798   0.2736
 6TC  N20  N  N     0  -0.267  -1.3907  -4.0635  -0.0530
 6TC  N21  N  NR5   0  -0.339  -2.0217  -3.0136  -0.5787
 6TC  N14  N  NH2   0  -0.801   0.3167   2.5829  -3.0847
 6TC  N10  N  NT    0  -0.454   1.1391  -0.2440   0.7860
 6TC  O17  O  O     0  -0.493   0.7093  -1.5883   2.5548
 6TC  O15  O  O     0  -0.492   1.1482   0.5077  -3.3707
 6TC  O4   O  O2    0  -0.485   7.5026  -0.3467   1.0239
 6TC  S34  S  S2    0   0.214  -3.4776   3.5810  -1.6032
 6TC  H1   H  HCR6  0   0.257  -7.3527  -2.0539   2.1065
 6TC  H2   H  HCR6  0   0.256  -6.8515  -0.5544   0.2024
 6TC  H3   H  HCR6  0   0.257  -5.9943  -4.0939   2.4544
 6TC  H4   H  HCR6  0   0.271  -1.8774  -0.9321  -2.7355
 6TC  H5   H  HCR6  0   0.251  -5.0019  -1.0852  -1.3349
 6TC  H6   H  HCR6  0   0.253  -4.1468  -4.6265   0.9159
 6TC  H7   H  HCR6  0   0.252   3.8235   2.2853   0.5004
 6TC  H8   H  HCR6  0   0.252   3.4290  -1.5402   2.3714
 6TC  H9   H  HCR6  0   0.276   6.1978   1.9262   0.2046
 6TC  H10  H  HCR6  0   0.258   5.8293  -1.9239   2.0776
 6TC  H11  H  HCR6  0   0.275  -2.7214   1.2690  -3.4127
 6TC  H12  H  HCR5  0   0.274  -3.0789   2.7537   1.9027
 6TC  H13  H  HCR6  0   0.260  -2.1810   0.1500   1.4079
 6TC  H14  H  HCR5  0   0.270   0.2819  -4.2125   1.1816
 6TC  H15  H  HCR5  0   0.304  -3.8301   4.8085   0.4851
 6TC  H16  H  HCH3  0   0.234  10.5305   0.7038   0.1906
 6TC  H17  H  HCH3  0   0.241   9.9325   0.2489   1.7839
 6TC  H18  H  HCH3  0   0.230  10.0043  -0.9537   0.4852
 6TC  H19  H  HCH3  0   0.238   8.8852   0.9251  -1.7708
 6TC  H20  H  HCH3  0   0.231   8.4015  -0.7515  -1.5038
 6TC  H21  H  HCH3  0   0.242   7.1876   0.5324  -1.5435
 6TC  H22  H  HCH2  0   0.299  -3.3267  -4.2439  -1.5664
 6TC  H23  H  HCH2  0   0.285  -3.3454  -2.5823  -2.1291
 6TC  H24  H  HCH2  0   0.280   1.6567   0.5120   2.6477
 6TC  H25  H  HCH2  0   0.270   1.7200   1.6719   1.3421
 6TC  H26  H  HCH2  0   0.282   1.6134   2.0631  -0.7975
 6TC  H27  H  HCH2  0   0.281  -0.0647   1.6108  -0.6691
 6TC  H28  H  HCH2  0   0.272   0.6916  -0.8321  -1.1591
 6TC  H29  H  HCH2  0   0.258   2.3266  -0.2727  -0.9226
 6TC  H30  H  HCH1  0   0.229   8.2315   1.5311   0.5335
 6TC  H31  H  HNH2  0   0.400  -0.0549   3.2801  -2.4631
 6TC  H32  H  HNH2  0   0.398   0.1802   2.7274  -4.0717

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
 6TC  C3   C2   single    1.520  0.020  1.520
 6TC  C26  C27  aromatic  1.390  0.020  1.390
 6TC  C26  C25  aromatic  1.388  0.020  1.388
 6TC  C27  C28  aromatic  1.387  0.020  1.387
 6TC  C6   C7   aromatic  1.391  0.020  1.391
 6TC  C6   C5   aromatic  1.392  0.020  1.392
 6TC  C2   O4   single    1.431  0.020  1.431
 6TC  C2   C1   single    1.516  0.020  1.516
 6TC  C32  C31  aromatic  1.378  0.020  1.378
 6TC  C32  C33  aromatic  1.392  0.020  1.392
 6TC  C7   C8   aromatic  1.387  0.020  1.387
 6TC  O4   C5   single    1.346  0.020  1.346
 6TC  C25  C24  aromatic  1.389  0.020  1.389
 6TC  S34  C33  aromatic  1.731  0.020  1.731
 6TC  S34  C35  aromatic  1.731  0.020  1.731
 6TC  C31  C30  aromatic  1.406  0.020  1.406
 6TC  C5   C40  aromatic  1.399  0.020  1.399
 6TC  C28  C23  aromatic  1.393  0.020  1.393
 6TC  C33  C37  aromatic  1.406  0.020  1.406
 6TC  O17  C16  double    1.227  0.020  1.227
 6TC  C8   C9   single    1.506  0.020  1.506
 6TC  C8   C39  aromatic  1.396  0.020  1.396
 6TC  C24  C23  aromatic  1.390  0.020  1.390
 6TC  C9   N10  single    1.459  0.020  1.459
 6TC  C40  C39  aromatic  1.381  0.020  1.381
 6TC  C23  C22  single    1.506  0.020  1.506
 6TC  C30  C29  single    1.465  0.020  1.465
 6TC  C30  C38  aromatic  1.383  0.020  1.383
 6TC  C16  C18  single    1.480  0.020  1.480
 6TC  C16  N10  single    1.354  0.020  1.354
 6TC  C35  C36  aromatic  1.351  0.020  1.351
 6TC  C37  C38  aromatic  1.397  0.020  1.397
 6TC  C37  C36  aromatic  1.434  0.020  1.434
 6TC  C29  C18  aromatic  1.385  0.020  1.385
 6TC  C29  N21  aromatic  1.349  0.020  1.349
 6TC  C18  C19  aromatic  1.407  0.020  1.407
 6TC  N10  C11  single    1.454  0.020  1.454
 6TC  N21  C22  single    1.454  0.020  1.454
 6TC  N21  N20  aromatic  1.333  0.020  1.333
 6TC  C19  N20  aromatic  1.314  0.020  1.314
 6TC  C11  C12  single    1.524  0.020  1.524
 6TC  C12  C13  single    1.514  0.020  1.514
 6TC  O15  C13  double    1.222  0.020  1.222
 6TC  C13  N14  single    1.343  0.020  1.343
 6TC  C26  H1   single    0.930  0.020  1.080
 6TC  C25  H2   single    0.930  0.020  1.080
 6TC  C27  H3   single    0.930  0.020  1.080
 6TC  C31  H4   single    0.930  0.020  1.080
 6TC  C24  H5   single    0.930  0.020  1.080
 6TC  C28  H6   single    0.930  0.020  1.080
 6TC  C7   H7   single    0.930  0.020  1.080
 6TC  C39  H8   single    0.930  0.020  1.080
 6TC  C6   H9   single    0.930  0.020  1.080
 6TC  C40  H10  single    0.930  0.020  1.080
 6TC  C32  H11  single    0.930  0.020  1.080
 6TC  C36  H12  single    0.930  0.020  1.080
 6TC  C38  H13  single    0.930  0.020  1.080
 6TC  C19  H14  single    0.930  0.020  1.080
 6TC  C35  H15  single    0.930  0.020  1.080
 6TC  C1   H16  single    0.970  0.020  1.090
 6TC  C1   H17  single    0.970  0.020  1.090
 6TC  C1   H18  single    0.970  0.020  1.090
 6TC  C3   H19  single    0.970  0.020  1.090
 6TC  C3   H20  single    0.970  0.020  1.090
 6TC  C3   H21  single    0.970  0.020  1.090
 6TC  C22  H22  single    0.970  0.020  1.090
 6TC  C22  H23  single    0.970  0.020  1.090
 6TC  C9   H24  single    0.970  0.020  1.090
 6TC  C9   H25  single    0.970  0.020  1.090
 6TC  C12  H26  single    0.970  0.020  1.090
 6TC  C12  H27  single    0.970  0.020  1.090
 6TC  C11  H28  single    0.970  0.020  1.090
 6TC  C11  H29  single    0.970  0.020  1.090
 6TC  C2   H30  single    0.970  0.020  1.090
 6TC  N14  H31  single    0.860  0.020  1.020
 6TC  N14  H32  single    0.860  0.020  1.020

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
 6TC  H1   C26  C27  120.05  3.000
 6TC  H1   C26  C25  120.19  3.000
 6TC  C27  C26  C25  119.76  3.000
 6TC  H2   C25  C24  119.82  3.000
 6TC  H2   C25  C26  120.13  3.000
 6TC  C24  C25  C26  120.05  3.000
 6TC  H3   C27  C28  119.79  3.000
 6TC  H3   C27  C26  120.12  3.000
 6TC  C28  C27  C26  120.09  3.000
 6TC  H4   C31  C30  119.83  3.000
 6TC  H4   C31  C32  119.08  3.000
 6TC  C30  C31  C32  121.07  3.000
 6TC  H5   C24  C23  119.90  3.000
 6TC  H5   C24  C25  119.62  3.000
 6TC  C23  C24  C25  120.48  3.000
 6TC  H6   C28  C23  119.83  3.000
 6TC  H6   C28  C27  119.75  3.000
 6TC  C23  C28  C27  120.42  3.000
 6TC  H7   C7   C8   119.77  3.000
 6TC  H7   C7   C6   118.23  3.000
 6TC  C8   C7   C6   122.01  3.000
 6TC  H8   C39  C8   119.93  3.000
 6TC  H8   C39  C40  118.93  3.000
 6TC  C8   C39  C40  121.14  3.000
 6TC  H9   C6   C5   121.86  3.000
 6TC  H9   C6   C7   118.46  3.000
 6TC  C5   C6   C7   119.67  3.000
 6TC  H10  C40  C5   119.24  3.000
 6TC  H10  C40  C39  120.13  3.000
 6TC  C5   C40  C39  120.63  3.000
 6TC  H11  C32  C33  121.17  3.000
 6TC  H11  C32  C31  120.47  3.000
 6TC  C33  C32  C31  118.35  3.000
 6TC  H12  C36  C37  123.82  3.000
 6TC  H12  C36  C35  123.74  3.000
 6TC  C37  C36  C35  112.44  3.000
 6TC  H13  C38  C30  120.36  3.000
 6TC  H13  C38  C37  119.91  3.000
 6TC  C30  C38  C37  119.72  3.000
 6TC  H14  C19  N20  120.74  3.000
 6TC  H14  C19  C18  127.88  3.000
 6TC  N20  C19  C18  111.35  3.000
 6TC  H15  C35  S34  119.33  3.000
 6TC  H15  C35  C36  127.42  3.000
 6TC  S34  C35  C36  113.25  3.000
 6TC  C33  C37  C38  119.04  3.000
 6TC  C38  C37  C36  129.10  3.000
 6TC  C33  C37  C36  111.86  3.000
 6TC  C29  C30  C38  119.22  3.000
 6TC  C38  C30  C31  120.21  3.000
 6TC  C29  C30  C31  120.53  3.000
 6TC  C16  C18  C29  131.26  3.000
 6TC  C29  C18  C19  104.30  3.000
 6TC  C16  C18  C19  124.04  3.000
 6TC  C22  C23  C28  120.24  3.000
 6TC  C22  C23  C24  120.55  3.000
 6TC  C28  C23  C24  119.20  3.000
 6TC  C9   C8   C39  121.21  3.000
 6TC  C39  C8   C7   117.71  3.000
 6TC  C9   C8   C7   121.08  3.000
 6TC  O4   C5   C40  115.87  3.000
 6TC  C40  C5   C6   118.84  3.000
 6TC  O4   C5   C6   125.28  3.000
 6TC  S34  C33  C37  111.22  3.000
 6TC  C37  C33  C32  121.61  3.000
 6TC  S34  C33  C32  127.17  3.000
 6TC  N21  C29  C18  106.17  3.000
 6TC  N21  C29  C30  123.60  3.000
 6TC  C18  C29  C30  130.20  3.000
 6TC  O17  C16  N10  122.42  3.000
 6TC  N10  C16  C18  119.82  3.000
 6TC  O17  C16  C18  117.76  3.000
 6TC  O15  C13  N14  122.89  3.000
 6TC  N14  C13  C12  114.52  3.000
 6TC  O15  C13  C12  122.56  3.000
 6TC  H18  C1   H17  108.60  3.000
 6TC  H18  C1   H16  107.95  3.000
 6TC  H17  C1   H16  107.83  3.000
 6TC  H18  C1   C2   111.13  3.000
 6TC  H17  C1   C2   111.36  3.000
 6TC  H16  C1   C2   109.84  3.000
 6TC  H21  C3   H20  108.22  3.000
 6TC  H21  C3   H19  107.41  3.000
 6TC  H20  C3   H19  108.04  3.000
 6TC  H21  C3   C2   112.55  3.000
 6TC  H20  C3   C2   110.74  3.000
 6TC  H19  C3   C2   109.72  3.000
 6TC  H23  C22  H22  107.39  3.000
 6TC  H23  C22  N21  109.26  3.000
 6TC  H22  C22  N21  106.39  3.000
 6TC  H23  C22  C23  110.63  3.000
 6TC  H22  C22  C23  111.53  3.000
 6TC  N21  C22  C23  111.46  3.000
 6TC  H25  C9   H24  106.61  3.000
 6TC  H25  C9   N10  108.26  3.000
 6TC  H24  C9   N10  108.28  3.000
 6TC  H25  C9   C8   109.52  3.000
 6TC  H24  C9   C8   110.73  3.000
 6TC  N10  C9   C8   113.20  3.000
 6TC  H27  C12  H26  105.70  3.000
 6TC  H27  C12  C11  110.37  3.000
 6TC  H26  C12  C11  111.00  3.000
 6TC  H27  C12  C13  109.94  3.000
 6TC  H26  C12  C13  107.09  3.000
 6TC  C11  C12  C13  112.47  3.000
 6TC  H29  C11  H28  106.32  3.000
 6TC  H29  C11  N10  108.67  3.000
 6TC  H28  C11  N10  109.16  3.000
 6TC  H29  C11  C12  109.67  3.000
 6TC  H28  C11  C12  110.29  3.000
 6TC  N10  C11  C12  112.53  3.000
 6TC  H30  C2   O4   109.59  3.000
 6TC  H30  C2   C3   109.75  3.000
 6TC  O4   C2   C3   111.00  3.000
 6TC  H30  C2   C1   108.41  3.000
 6TC  O4   C2   C1   106.08  3.000
 6TC  C3   C2   C1   111.91  3.000
 6TC  N21  N20  C19  105.62  3.000
 6TC  N20  N21  C22  119.46  3.000
 6TC  N20  N21  C29  112.54  3.000
 6TC  C22  N21  C29  127.00  3.000
 6TC  H32  N14  H31  117.16  3.000
 6TC  H32  N14  C13  120.33  3.000
 6TC  H31  N14  C13  121.72  3.000
 6TC  C11  N10  C9   115.66  3.000
 6TC  C11  N10  C16  124.28  3.000
 6TC  C9   N10  C16  118.60  3.000
 6TC  C2   O4   C5   120.77  3.000
 6TC  C33  S34  C35   91.23  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
 6TC  CONST_01  C23  C28  C27  C26     0.00   0.0  0
 6TC  CONST_02  C23  C24  C25  C26     0.00   0.0  0
 6TC  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 6TC  CONST_04  C28  C23  C24  C25     0.00   0.0  0
 6TC  CONST_05  C24  C25  C26  C27     0.00   0.0  0
 6TC  CONST_06  C24  C23  C28  C27     0.00   0.0  0
 6TC  CONST_07  S34  C33  C32  C31   180.00   0.0  0
 6TC  CONST_08  C37  C33  C32  C31     0.00   0.0  0
 6TC  CONST_11  C37  C38  C30  C31     0.00   0.0  0
 6TC  CONST_12  C40  C5   C6   C7      0.00   0.0  0
 6TC  CONST_13  C40  C39  C8   C7      0.00   0.0  0
 6TC  CONST_14  C6   C7   C8   C39     0.00   0.0  0
 6TC  CONST_15  C6   C5   C40  C39     0.00   0.0  0
 6TC  CONST_16  C29  C30  C31  C32   180.00   0.0  0
 6TC  CONST_17  C38  C30  C31  C32     0.00   0.0  0
 6TC  CONST_18  C35  S34  C33  C32   180.00   0.0  0
 6TC  CONST_19  C38  C37  C33  C32     0.00   0.0  0
 6TC  CONST_20  C36  C37  C33  C32   180.00   0.0  0
 6TC  CONST_21  C33  S34  C35  C36     0.00   0.0  0
 6TC  CONST_22  S34  C33  C37  C36     0.00   0.0  0
 6TC  CONST_23  C30  C38  C37  C36   180.00   0.0  0
 6TC  CONST_26  S34  C33  C37  C38   180.00   0.0  0
 6TC  CONST_27  C35  C36  C37  C38   180.00   0.0  0
 6TC  CONST_28  C30  C29  C18  C19   180.00   0.0  0
 6TC  CONST_29  N21  C29  C18  C19     0.00   0.0  0
 6TC  CONST_30  C29  N21  N20  C19     0.00   0.0  0
 6TC  CONST_31  C37  C33  S34  C35     0.00   0.0  0
 6TC  CONST_32  C33  C37  C36  C35     0.00   0.0  0
 6TC  CONST_33  C29  C30  C38  C37   180.00   0.0  0
 6TC  CONST_34  S34  C35  C36  C37     0.00   0.0  0
 6TC  CONST_35  C33  C32  C31  C30     0.00   0.0  0
 6TC  CONST_36  N20  N21  C29  C30   180.00   0.0  0
 6TC  CONST_37  C33  C37  C38  C30     0.00   0.0  0
 6TC  CONST_38  N20  N21  C29  C18     0.00   0.0  0
 6TC  CONST_39  N21  N20  C19  C18     0.00   0.0  0
 6TC  CONST_40  C5   C6   C7   C8      0.00   0.0  0
 6TC  CONST_41  C5   C40  C39  C8      0.00   0.0  0
 6TC  CONST_42  N20  C19  C18  C29     0.00   0.0  0
 6TC  CONST_43  C22  C23  C24  C25   180.00   0.0  0
 6TC  CONST_44  C22  C23  C28  C27   180.00   0.0  0
 6TC  CONST_45  O4   C5   C6   C7    180.00   0.0  0
 6TC  CONST_46  O4   C5   C40  C39   180.00   0.0  0
 6TC  CONST_47  C9   C8   C7   C6    180.00   0.0  0
 6TC  CONST_48  C9   C8   C39  C40   180.00   0.0  0
 6TC  CONST_49  C22  N21  N20  C19   180.00   0.0  0
 6TC  CONST_50  C16  C18  C29  C30     0.00   0.0  0
 6TC  CONST_51  C22  N21  C29  C30     0.00   0.0  0
 6TC  CONST_52  C22  N21  C29  C18   180.00   0.0  0
 6TC  CONST_53  N21  C29  C18  C16   180.00   0.0  0
 6TC  CONST_54  N20  C19  C18  C16   180.00   0.0  0
 6TC  CONST_55  H6   C28  C27  C26   180.00   0.0  0
 6TC  CONST_56  H5   C24  C25  C26   180.00   0.0  0
 6TC  CONST_57  H3   C27  C26  C25   180.00   0.0  0
 6TC  CONST_58  H2   C25  C26  C27   180.00   0.0  0
 6TC  CONST_59  H13  C38  C30  C31   180.00   0.0  0
 6TC  CONST_60  H1   C26  C25  C24   180.00   0.0  0
 6TC  CONST_61  H8   C39  C8   C7    180.00   0.0  0
 6TC  CONST_62  H7   C7   C8   C39   180.00   0.0  0
 6TC  CONST_63  H10  C40  C5   C6    180.00   0.0  0
 6TC  CONST_64  H9   C6   C5   C40   180.00   0.0  0
 6TC  CONST_65  H4   C31  C30  C38   180.00   0.0  0
 6TC  CONST_66  H12  C36  C37  C38     0.00   0.0  0
 6TC  CONST_67  H11  C32  C33  C37   180.00   0.0  0
 6TC  CONST_68  H15  C35  C36  C37   180.00   0.0  0
 6TC  CONST_69  H14  C19  C18  C29   180.00   0.0  0
 6TC  CONST_70  C9   N10  C16  C18   180.00   0.0  0
 6TC  CONST_72  O17  C16  N10  C9      0.00   0.0  0
 6TC  CONST_74  H31  N14  C13  C12     0.00   0.0  0
 6TC  CONST_75  H32  N14  C13  C12   180.00   0.0  0
 6TC  Var_01    N21  C22  C23  C24   108.48  30.0  2
 6TC  Var_02    C29  N21  C22  C23   -70.38  30.0  2
 6TC  Var_03    N10  C9   C8   C7    112.13  30.0  2
 6TC  Var_04    O17  C16  C18  C19   -42.74  30.0  2
 6TC  Var_05    C16  N10  C9   C8    102.36  30.0  3
 6TC  Var_06    C3   C2   O4   C5    -74.60  30.0  2
 6TC  Var_07    C12  C11  N10  C16   132.59  30.0  3
 6TC  Var_08    N10  C11  C12  C13  -169.38  30.0  2
 6TC  Var_09    O15  C13  C12  C11    -7.92  30.0  3
 6TC  Var_10    H19  C3   C2   C1    -62.01  30.0  3
 6TC  Var_11    H16  C1   C2   C3     59.93  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
 6TC  plan-1  C19  0.020
 6TC  plan-1  C30  0.020
 6TC  plan-1  C18  0.020
 6TC  plan-1  C29  0.020
 6TC  plan-1  C16  0.020
 6TC  plan-1  C22  0.020
 6TC  plan-1  N20  0.020
 6TC  plan-1  N21  0.020
 6TC  plan-1  H14  0.020
 6TC  plan-2  C26  0.020
 6TC  plan-2  C25  0.020
 6TC  plan-2  C27  0.020
 6TC  plan-2  C24  0.020
 6TC  plan-2  C28  0.020
 6TC  plan-2  C23  0.020
 6TC  plan-2  C22  0.020
 6TC  plan-2  H1   0.020
 6TC  plan-2  H2   0.020
 6TC  plan-2  H3   0.020
 6TC  plan-2  H5   0.020
 6TC  plan-2  H6   0.020
 6TC  plan-3  C7   0.020
 6TC  plan-3  C39  0.020
 6TC  plan-3  C6   0.020
 6TC  plan-3  C40  0.020
 6TC  plan-3  C8   0.020
 6TC  plan-3  C5   0.020
 6TC  plan-3  C9   0.020
 6TC  plan-3  O4   0.020
 6TC  plan-3  H7   0.020
 6TC  plan-3  H8   0.020
 6TC  plan-3  H9   0.020
 6TC  plan-3  H10  0.020
 6TC  plan-4  C31  0.020
 6TC  plan-4  C32  0.020
 6TC  plan-4  C36  0.020
 6TC  plan-4  C38  0.020
 6TC  plan-4  C35  0.020
 6TC  plan-4  C37  0.020
 6TC  plan-4  C30  0.020
 6TC  plan-4  C33  0.020
 6TC  plan-4  C29  0.020
 6TC  plan-4  S34  0.020
 6TC  plan-4  H4   0.020
 6TC  plan-4  H11  0.020
 6TC  plan-4  H12  0.020
 6TC  plan-4  H13  0.020
 6TC  plan-4  H15  0.020
 6TC  plan-5  C18  0.020
 6TC  plan-5  C16  0.020
 6TC  plan-5  C9   0.020
 6TC  plan-5  C11  0.020
 6TC  plan-5  N10  0.020
 6TC  plan-5  O17  0.020
 6TC  plan-6  C13  0.020
 6TC  plan-6  C12  0.020
 6TC  plan-6  N14  0.020
 6TC  plan-6  O15  0.020
 6TC  plan-6  H31  0.020
 6TC  plan-6  H32  0.020

