# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:15:29 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C
#
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
 TLS  TLS  '4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid'  ligand  68  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TLS
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
 TLS  C1    C  CR56   0   0.390   0.8685  -2.2149  -0.2587
 TLS  N2    N  NR5    0  -0.539  -0.2356  -2.7216  -0.8960
 TLS  C3    C  CR56   0   0.091   1.1449  -3.1238   0.7714
 TLS  C4    C  CR16   0  -0.353   1.6336  -1.0840  -0.4910
 TLS  C5    C  CR5    0   0.457  -0.5784  -3.8703  -0.2417
 TLS  C6    C  CH2    0  -0.441  -0.9275  -2.0609  -1.9834
 TLS  N7    N  N      0  -0.470   0.2258  -4.1400   0.7546
 TLS  C8    C  CR6    0   0.034   2.2379  -2.9248   1.6213
 TLS  C9    C  CR6    0   0.006   2.7119  -0.8767   0.3613
 TLS  C10   C  CH2    0  -0.550  -1.6910  -4.7577  -0.6773
 TLS  C11   C  CR6    0   0.125  -1.6765  -0.8404  -1.5154
 TLS  C12   C  CR16   0  -0.368   3.0024  -1.7926   1.3915
 TLS  C13   C  CH3    0  -0.725   2.5608  -3.9005   2.7086
 TLS  C14   C  CR5    0   0.432   3.5638   0.2886   0.1126
 TLS  C15   C  CH2    0  -0.425  -1.2334  -5.7740  -1.7298
 TLS  C16   C  CR16   0  -0.303  -1.3964   0.4120  -2.0425
 TLS  C17   C  CR16   0  -0.281  -2.6665  -0.9459  -0.5401
 TLS  N18   N  NR5    0  -0.543   4.1072   1.0667   1.0968
 TLS  N19   N  N      0  -0.478   3.8761   0.7011  -1.0910
 TLS  C20   C  CH3    0  -0.666  -2.3623  -6.7045  -2.1453
 TLS  C21   C  CR16   0  -0.298  -2.0848   1.5369  -1.6049
 TLS  C22   C  CR16   0  -0.273  -3.3465   0.1740  -0.1002
 TLS  C23   C  CR56   0   0.338   4.8305   2.0466   0.4661
 TLS  C24   C  CH3    0  -0.554   3.8937   1.0018   2.5251
 TLS  C25   C  CR56   0   0.139   4.6684   1.8023  -0.9064
 TLS  C26   C  CR6    0   0.093  -3.0631   1.4380  -0.6206
 TLS  C27   C  CR16   0  -0.322   5.5836   3.1095   0.9528
 TLS  C28   C  CR16   0  -0.339   5.2811   2.6388  -1.8400
 TLS  C29   C  CR6    0   0.056  -3.8335   2.6252  -0.1907
 TLS  C30   C  CR16   0  -0.276   6.1802   3.9309   0.0110
 TLS  C31   C  CR16   0  -0.273   6.0326   3.6987  -1.3651
 TLS  C32   C  CR6    0  -0.087  -4.0764   2.9142   1.1595
 TLS  C33   C  CR16   0  -0.299  -4.3915   3.4460  -1.1730
 TLS  C34   C  CR16   0  -0.285  -4.8892   3.9998   1.4786
 TLS  C35   C  C      0   0.341  -3.4350   2.1407   2.3043
 TLS  C36   C  CR16   0  -0.256  -5.1664   4.5463  -0.8396
 TLS  C37   C  CR16   0  -0.257  -5.4188   4.8239   0.4964
 TLS  O38   O  OC    -1  -0.601  -4.1923   1.8199   3.2408
 TLS  O39   O  O      0  -0.583  -2.2134   1.9354   2.2129
 TLS  H4    H  HCR6   0   0.261   1.4204  -0.3820  -1.2856
 TLS  H6    H  HCH2   0   0.292  -0.1963  -1.7939  -2.7479
 TLS  H6A   H  HCH2   0   0.296  -1.6027  -2.7784  -2.4488
 TLS  H10   H  HCH2   0   0.271  -2.0608  -5.2852   0.2029
 TLS  H10A  H  HCH2   0   0.251  -2.5294  -4.1767  -1.0693
 TLS  H12   H  HCR6   0   0.256   3.8734  -1.6327   2.0153
 TLS  H13   H  HCH3   0   0.245   2.6634  -4.9122   2.3140
 TLS  H13A  H  HCH3   0   0.245   3.4906  -3.6371   3.2103
 TLS  H13B  H  HCH3   0   0.247   1.7695  -3.9314   3.4596
 TLS  H15   H  HCH2   0   0.232  -0.8434  -5.2487  -2.6056
 TLS  H15A  H  HCH2   0   0.236  -0.4021  -6.3526  -1.3208
 TLS  H16   H  HCR6   0   0.254  -0.6321   0.5183  -2.8038
 TLS  H17   H  HCR6   0   0.248  -2.9183  -1.9123  -0.1176
 TLS  H20   H  HCH3   0   0.223  -3.1852  -6.1493  -2.5978
 TLS  H20A  H  HCH3   0   0.235  -2.0178  -7.4396  -2.8726
 TLS  H20B  H  HCH3   0   0.223  -2.7611  -7.2474  -1.2866
 TLS  H21   H  HCR6   0   0.250  -1.8391   2.5049  -2.0245
 TLS  H22   H  HCR6   0   0.248  -4.1234   0.0616   0.6457
 TLS  H24   H  HCH3   0   0.261   4.6940   0.4582   3.0259
 TLS  H24A  H  HCH3   0   0.271   3.8546   2.0127   2.9255
 TLS  H24B  H  HCH3   0   0.275   2.9454   0.5177   2.7410
 TLS  H27   H  HCR6   0   0.268   5.7051   3.2957   2.0121
 TLS  H28   H  HCR6   0   0.252   5.1665   2.4619  -2.9019
 TLS  H30   H  HCR6   0   0.255   6.7742   4.7720   0.3441
 TLS  H31   H  HCR6   0   0.252   6.5180   4.3656  -2.0657
 TLS  H33   H  HCR6   0   0.248  -4.2304   3.2055  -2.2172
 TLS  H34   H  HCR6   0   0.247  -5.0906   4.2177   2.5199
 TLS  H36   H  HCR6   0   0.252  -5.5805   5.1728  -1.6191
 TLS  H37   H  HCR6   0   0.250  -6.0275   5.6758   0.7723

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
 TLS  C1   N2    aromatic  1.372  0.020  1.372
 TLS  C1   C3    aromatic  1.401  0.020  1.401
 TLS  C1   C4    aromatic  1.385  0.020  1.385
 TLS  N2   C5    aromatic  1.366  0.020  1.366
 TLS  N2   C6    single    1.448  0.020  1.448
 TLS  C3   N7    aromatic  1.370  0.020  1.370
 TLS  C3   C8    aromatic  1.399  0.020  1.399
 TLS  C4   C9    aromatic  1.390  0.020  1.390
 TLS  C5   N7    aromatic  1.308  0.020  1.308
 TLS  C5   C10   single    1.488  0.020  1.488
 TLS  C6   C11   single    1.507  0.020  1.507
 TLS  C8   C12   aromatic  1.385  0.020  1.385
 TLS  C8   C13   single    1.496  0.020  1.496
 TLS  C9   C12   aromatic  1.409  0.020  1.409
 TLS  C9   C14   single    1.465  0.020  1.465
 TLS  C10  C15   single    1.533  0.020  1.533
 TLS  C11  C16   aromatic  1.387  0.020  1.387
 TLS  C11  C17   aromatic  1.394  0.020  1.394
 TLS  C14  N18   aromatic  1.367  0.020  1.367
 TLS  C14  N19   aromatic  1.310  0.020  1.310
 TLS  C15  C20   single    1.521  0.020  1.521
 TLS  C16  C21   aromatic  1.389  0.020  1.389
 TLS  C17  C22   aromatic  1.382  0.020  1.382
 TLS  N18  C23   aromatic  1.372  0.020  1.372
 TLS  N18  C24   single    1.446  0.020  1.446
 TLS  N19  C25   aromatic  1.369  0.020  1.369
 TLS  C21  C26   aromatic  1.391  0.020  1.391
 TLS  C22  C26   aromatic  1.396  0.020  1.396
 TLS  C23  C25   aromatic  1.403  0.020  1.403
 TLS  C23  C27   aromatic  1.391  0.020  1.391
 TLS  C25  C28   aromatic  1.395  0.020  1.395
 TLS  C26  C29   single    1.479  0.020  1.479
 TLS  C27  C30   aromatic  1.385  0.020  1.385
 TLS  C28  C31   aromatic  1.383  0.020  1.383
 TLS  C29  C32   aromatic  1.402  0.020  1.402
 TLS  C29  C33   aromatic  1.396  0.020  1.396
 TLS  C30  C31   aromatic  1.403  0.020  1.403
 TLS  C32  C34   aromatic  1.393  0.020  1.393
 TLS  C32  C35   single    1.523  0.020  1.523
 TLS  C33  C36   aromatic  1.386  0.020  1.386
 TLS  C34  C37   aromatic  1.387  0.020  1.387
 TLS  C35  O38   deloc     1.246  0.020  1.246
 TLS  C35  O39   deloc     1.242  0.020  1.242
 TLS  C36  C37   aromatic  1.388  0.020  1.388
 TLS  C4   H4    single    0.930  0.020  1.080
 TLS  C6   H6    single    0.970  0.020  1.090
 TLS  C6   H6A   single    0.970  0.020  1.090
 TLS  C10  H10   single    0.970  0.020  1.090
 TLS  C10  H10A  single    0.970  0.020  1.090
 TLS  C12  H12   single    0.930  0.020  1.080
 TLS  C13  H13   single    0.970  0.020  1.090
 TLS  C13  H13A  single    0.970  0.020  1.090
 TLS  C13  H13B  single    0.970  0.020  1.090
 TLS  C15  H15   single    0.970  0.020  1.090
 TLS  C15  H15A  single    0.970  0.020  1.090
 TLS  C16  H16   single    0.930  0.020  1.080
 TLS  C17  H17   single    0.930  0.020  1.080
 TLS  C20  H20   single    0.970  0.020  1.090
 TLS  C20  H20A  single    0.970  0.020  1.090
 TLS  C20  H20B  single    0.970  0.020  1.090
 TLS  C21  H21   single    0.930  0.020  1.080
 TLS  C22  H22   single    0.930  0.020  1.080
 TLS  C24  H24   single    0.970  0.020  1.090
 TLS  C24  H24A  single    0.970  0.020  1.090
 TLS  C24  H24B  single    0.970  0.020  1.090
 TLS  C27  H27   single    0.930  0.020  1.080
 TLS  C28  H28   single    0.930  0.020  1.080
 TLS  C30  H30   single    0.930  0.020  1.080
 TLS  C31  H31   single    0.930  0.020  1.080
 TLS  C33  H33   single    0.930  0.020  1.080
 TLS  C34  H34   single    0.930  0.020  1.080
 TLS  C36  H36   single    0.930  0.020  1.080
 TLS  C37  H37   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
 TLS  C4    C1   C3    122.96  3.000
 TLS  C4    C1   N2    131.93  3.000
 TLS  C3    C1   N2    105.11  3.000
 TLS  C6    N2   C5    128.57  3.000
 TLS  C6    N2   C1    124.38  3.000
 TLS  C5    N2   C1    106.86  3.000
 TLS  C8    C3   N7    129.57  3.000
 TLS  C8    C3   C1    120.56  3.000
 TLS  N7    C3   C1    109.86  3.000
 TLS  H4    C4   C9    120.44  3.000
 TLS  H4    C4   C1    122.98  3.000
 TLS  C9    C4   C1    116.58  3.000
 TLS  C10   C5   N7    124.02  3.000
 TLS  C10   C5   N2    123.29  3.000
 TLS  N7    C5   N2    112.58  3.000
 TLS  H6A   C6   H6    106.09  3.000
 TLS  H6A   C6   C11   110.98  3.000
 TLS  H6    C6   C11   110.65  3.000
 TLS  H6A   C6   N2    108.44  3.000
 TLS  H6    C6   N2    108.52  3.000
 TLS  C11   C6   N2    111.95  3.000
 TLS  C5    N7   C3    105.59  3.000
 TLS  C13   C8   C12   122.31  3.000
 TLS  C13   C8   C3    121.16  3.000
 TLS  C12   C8   C3    116.54  3.000
 TLS  C14   C9   C12   121.43  3.000
 TLS  C14   C9   C4    117.76  3.000
 TLS  C12   C9   C4    120.76  3.000
 TLS  H10A  C10  H10   106.65  3.000
 TLS  H10A  C10  C15   109.59  3.000
 TLS  H10   C10  C15   109.55  3.000
 TLS  H10A  C10  C5    111.20  3.000
 TLS  H10   C10  C5    107.79  3.000
 TLS  C15   C10  C5    111.91  3.000
 TLS  C17   C11  C16   118.53  3.000
 TLS  C17   C11  C6    120.61  3.000
 TLS  C16   C11  C6    120.86  3.000
 TLS  H12   C12  C9    119.41  3.000
 TLS  H12   C12  C8    117.96  3.000
 TLS  C9    C12  C8    122.61  3.000
 TLS  H13B  C13  H13A  108.00  3.000
 TLS  H13B  C13  H13   106.92  3.000
 TLS  H13A  C13  H13   108.10  3.000
 TLS  H13B  C13  C8    111.23  3.000
 TLS  H13A  C13  C8    111.18  3.000
 TLS  H13   C13  C8    111.24  3.000
 TLS  N19   C14  N18   112.79  3.000
 TLS  N19   C14  C9    123.03  3.000
 TLS  N18   C14  C9    124.17  3.000
 TLS  H15A  C15  H15   106.44  3.000
 TLS  H15A  C15  C20   110.07  3.000
 TLS  H15   C15  C20   109.87  3.000
 TLS  H15A  C15  C10   108.74  3.000
 TLS  H15   C15  C10   109.75  3.000
 TLS  C20   C15  C10   111.82  3.000
 TLS  H16   C16  C21   119.42  3.000
 TLS  H16   C16  C11   119.85  3.000
 TLS  C21   C16  C11   120.74  3.000
 TLS  H17   C17  C22   118.94  3.000
 TLS  H17   C17  C11   120.34  3.000
 TLS  C22   C17  C11   120.72  3.000
 TLS  C24   N18  C23   124.35  3.000
 TLS  C24   N18  C14   128.82  3.000
 TLS  C23   N18  C14   106.57  3.000
 TLS  C25   N19  C14   105.50  3.000
 TLS  H20B  C20  H20A  107.76  3.000
 TLS  H20B  C20  H20   107.69  3.000
 TLS  H20A  C20  H20   107.75  3.000
 TLS  H20B  C20  C15   111.14  3.000
 TLS  H20A  C20  C15   111.12  3.000
 TLS  H20   C20  C15   111.21  3.000
 TLS  H21   C21  C26   119.80  3.000
 TLS  H21   C21  C16   119.28  3.000
 TLS  C26   C21  C16   120.91  3.000
 TLS  H22   C22  C26   119.76  3.000
 TLS  H22   C22  C17   119.22  3.000
 TLS  C26   C22  C17   121.01  3.000
 TLS  C27   C23  C25   122.53  3.000
 TLS  C27   C23  N18   132.13  3.000
 TLS  C25   C23  N18   105.33  3.000
 TLS  H24B  C24  H24A  108.03  3.000
 TLS  H24B  C24  H24   109.12  3.000
 TLS  H24A  C24  H24   108.72  3.000
 TLS  H24B  C24  N18   110.20  3.000
 TLS  H24A  C24  N18   109.09  3.000
 TLS  H24   C24  N18   111.59  3.000
 TLS  C28   C25  C23   119.95  3.000
 TLS  C28   C25  N19   130.25  3.000
 TLS  C23   C25  N19   109.80  3.000
 TLS  C29   C26  C22   120.84  3.000
 TLS  C29   C26  C21   120.99  3.000
 TLS  C22   C26  C21   118.09  3.000
 TLS  H27   C27  C30   121.01  3.000
 TLS  H27   C27  C23   122.33  3.000
 TLS  C30   C27  C23   116.66  3.000
 TLS  H28   C28  C31   121.29  3.000
 TLS  H28   C28  C25   120.79  3.000
 TLS  C31   C28  C25   117.92  3.000
 TLS  C33   C29  C32   119.15  3.000
 TLS  C33   C29  C26   118.39  3.000
 TLS  C32   C29  C26   122.38  3.000
 TLS  H30   C30  C31   119.22  3.000
 TLS  H30   C30  C27   119.22  3.000
 TLS  C31   C30  C27   121.56  3.000
 TLS  H31   C31  C30   119.05  3.000
 TLS  H31   C31  C28   119.58  3.000
 TLS  C30   C31  C28   121.37  3.000
 TLS  C35   C32  C34   117.98  3.000
 TLS  C35   C32  C29   123.11  3.000
 TLS  C34   C32  C29   118.83  3.000
 TLS  H33   C33  C36   119.40  3.000
 TLS  H33   C33  C29   119.21  3.000
 TLS  C36   C33  C29   121.37  3.000
 TLS  H34   C34  C37   119.37  3.000
 TLS  H34   C34  C32   119.05  3.000
 TLS  C37   C34  C32   121.56  3.000
 TLS  O39   C35  O38   127.61  3.000
 TLS  O39   C35  C32   116.28  3.000
 TLS  O38   C35  C32   116.08  3.000
 TLS  H36   C36  C37   120.53  3.000
 TLS  H36   C36  C33   120.00  3.000
 TLS  C37   C36  C33   119.47  3.000
 TLS  H37   C37  C36   120.33  3.000
 TLS  H37   C37  C34   120.11  3.000
 TLS  C36   C37  C34   119.56  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
 TLS  CONST_01  N7   C5   N2   C1      0.00   0.0  0
 TLS  CONST_02  C5   N7   C3   C1      0.00   0.0  0
 TLS  CONST_03  C12  C8   C3   C1      0.00   0.0  0
 TLS  CONST_04  C12  C9   C4   C1      0.00   0.0  0
 TLS  CONST_05  C14  C9   C4   C1    180.00   0.0  0
 TLS  CONST_06  N7   C3   C1   N2      0.00   0.0  0
 TLS  CONST_07  C8   C3   C1   N2    180.00   0.0  0
 TLS  CONST_08  C9   C4   C1   N2    180.00   0.0  0
 TLS  CONST_09  C3   N7   C5   N2      0.00   0.0  0
 TLS  CONST_10  C5   N2   C1   C3      0.00   0.0  0
 TLS  CONST_11  C9   C4   C1   C3      0.00   0.0  0
 TLS  CONST_12  C9   C12  C8   C3      0.00   0.0  0
 TLS  CONST_13  C5   N2   C1   C4    180.00   0.0  0
 TLS  CONST_14  N7   C3   C1   C4    180.00   0.0  0
 TLS  CONST_15  C8   C3   C1   C4      0.00   0.0  0
 TLS  CONST_16  C8   C12  C9   C4      0.00   0.0  0
 TLS  CONST_19  C8   C3   N7   C5    180.00   0.0  0
 TLS  CONST_20  C12  C8   C3   N7    180.00   0.0  0
 TLS  CONST_21  C14  C9   C12  C8    180.00   0.0  0
 TLS  CONST_22  C23  N18  C14  C9    180.00   0.0  0
 TLS  CONST_23  C25  N19  C14  C9    180.00   0.0  0
 TLS  CONST_24  C26  C21  C16  C11     0.00   0.0  0
 TLS  CONST_25  C26  C22  C17  C11     0.00   0.0  0
 TLS  CONST_28  C25  C23  N18  C14     0.00   0.0  0
 TLS  CONST_29  C27  C23  N18  C14   180.00   0.0  0
 TLS  CONST_30  C23  C25  N19  C14     0.00   0.0  0
 TLS  CONST_31  C28  C25  N19  C14   180.00   0.0  0
 TLS  CONST_32  C22  C17  C11  C16     0.00   0.0  0
 TLS  CONST_33  C22  C26  C21  C16     0.00   0.0  0
 TLS  CONST_34  C29  C26  C21  C16   180.00   0.0  0
 TLS  CONST_35  C21  C16  C11  C17     0.00   0.0  0
 TLS  CONST_36  C21  C26  C22  C17     0.00   0.0  0
 TLS  CONST_37  C29  C26  C22  C17   180.00   0.0  0
 TLS  CONST_38  C25  N19  C14  N18     0.00   0.0  0
 TLS  CONST_39  N19  C25  C23  N18     0.00   0.0  0
 TLS  CONST_40  C28  C25  C23  N18   180.00   0.0  0
 TLS  CONST_41  C30  C27  C23  N18   180.00   0.0  0
 TLS  CONST_42  C23  N18  C14  N19     0.00   0.0  0
 TLS  CONST_43  C27  C23  C25  N19   180.00   0.0  0
 TLS  CONST_44  C31  C28  C25  N19   180.00   0.0  0
 TLS  CONST_49  C31  C28  C25  C23     0.00   0.0  0
 TLS  CONST_50  C31  C30  C27  C23     0.00   0.0  0
 TLS  CONST_51  C30  C27  C23  C25     0.00   0.0  0
 TLS  CONST_52  C30  C31  C28  C25     0.00   0.0  0
 TLS  CONST_53  C34  C32  C29  C26   180.00   0.0  0
 TLS  CONST_54  C36  C33  C29  C26   180.00   0.0  0
 TLS  CONST_55  C28  C25  C23  C27     0.00   0.0  0
 TLS  CONST_56  C28  C31  C30  C27     0.00   0.0  0
 TLS  CONST_57  C37  C34  C32  C29     0.00   0.0  0
 TLS  CONST_58  C37  C36  C33  C29     0.00   0.0  0
 TLS  CONST_59  C36  C33  C29  C32     0.00   0.0  0
 TLS  CONST_60  C36  C37  C34  C32     0.00   0.0  0
 TLS  CONST_61  C34  C32  C29  C33     0.00   0.0  0
 TLS  CONST_62  C34  C37  C36  C33     0.00   0.0  0
 TLS  CONST_63  C10  C5   N2   C1    180.00   0.0  0
 TLS  CONST_64  C13  C8   C3   C1    180.00   0.0  0
 TLS  CONST_65  C6   N2   C1   C3    180.00   0.0  0
 TLS  CONST_66  C10  C5   N7   C3    180.00   0.0  0
 TLS  CONST_67  C6   N2   C1   C4      0.00   0.0  0
 TLS  CONST_68  N7   C5   N2   C6    180.00   0.0  0
 TLS  CONST_69  C21  C16  C11  C6    180.00   0.0  0
 TLS  CONST_70  C22  C17  C11  C6    180.00   0.0  0
 TLS  CONST_71  C13  C8   C3   N7      0.00   0.0  0
 TLS  CONST_72  C13  C8   C12  C9    180.00   0.0  0
 TLS  CONST_73  C24  N18  C14  C9      0.00   0.0  0
 TLS  CONST_74  C24  N18  C14  N19   180.00   0.0  0
 TLS  CONST_75  C25  C23  N18  C24   180.00   0.0  0
 TLS  CONST_76  C27  C23  N18  C24     0.00   0.0  0
 TLS  CONST_77  C35  C32  C29  C26     0.00   0.0  0
 TLS  CONST_78  C35  C32  C29  C33   180.00   0.0  0
 TLS  CONST_79  C37  C34  C32  C35   180.00   0.0  0
 TLS  CONST_80  H4   C4   C1   N2      0.00   0.0  0
 TLS  CONST_81  H12  C12  C8   C3    180.00   0.0  0
 TLS  CONST_82  H21  C21  C16  C11   180.00   0.0  0
 TLS  CONST_83  H22  C22  C17  C11   180.00   0.0  0
 TLS  CONST_84  H17  C17  C11  C16   180.00   0.0  0
 TLS  CONST_85  H16  C16  C11  C17   180.00   0.0  0
 TLS  CONST_86  H27  C27  C23  N18     0.00   0.0  0
 TLS  CONST_87  H28  C28  C25  N19     0.00   0.0  0
 TLS  CONST_88  H30  C30  C27  C23   180.00   0.0  0
 TLS  CONST_89  H31  C31  C28  C25   180.00   0.0  0
 TLS  CONST_90  H33  C33  C29  C26     0.00   0.0  0
 TLS  CONST_91  H34  C34  C32  C29   180.00   0.0  0
 TLS  CONST_92  H36  C36  C33  C29   180.00   0.0  0
 TLS  CONST_93  H37  C37  C34  C32   180.00   0.0  0
 TLS  Var_01    C11  C6   N2   C1    -70.58  30.0  2
 TLS  Var_02    C16  C11  C6   N2    120.90  30.0  2
 TLS  Var_03    C15  C10  C5   N2     86.23  30.0  2
 TLS  Var_04    O38  C35  C32  C29  -135.40  30.0  2
 TLS  Var_05    H13  C13  C8   C3     54.28  30.0  2
 TLS  Var_06    H24  C24  N18  C14    98.59  30.0  2
 TLS  Var_07    C20  C15  C10  C5    178.43  30.0  3
 TLS  Var_08    H20  C20  C15  C10    61.55  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
 TLS  plan-1  C6   0.020
 TLS  plan-1  C11  0.020
 TLS  plan-1  C16  0.020
 TLS  plan-1  C17  0.020
 TLS  plan-1  C21  0.020
 TLS  plan-1  C22  0.020
 TLS  plan-1  C26  0.020
 TLS  plan-1  C29  0.020
 TLS  plan-1  H16  0.020
 TLS  plan-1  H17  0.020
 TLS  plan-1  H21  0.020
 TLS  plan-1  H22  0.020
 TLS  plan-2  C26  0.020
 TLS  plan-2  C29  0.020
 TLS  plan-2  C32  0.020
 TLS  plan-2  C33  0.020
 TLS  plan-2  C34  0.020
 TLS  plan-2  C35  0.020
 TLS  plan-2  C36  0.020
 TLS  plan-2  C37  0.020
 TLS  plan-2  H33  0.020
 TLS  plan-2  H34  0.020
 TLS  plan-2  H36  0.020
 TLS  plan-2  H37  0.020
 TLS  plan-3  C1   0.020
 TLS  plan-3  N2   0.020
 TLS  plan-3  C3   0.020
 TLS  plan-3  C4   0.020
 TLS  plan-3  C5   0.020
 TLS  plan-3  C6   0.020
 TLS  plan-3  N7   0.020
 TLS  plan-3  C8   0.020
 TLS  plan-3  C9   0.020
 TLS  plan-3  C10  0.020
 TLS  plan-3  C12  0.020
 TLS  plan-3  C13  0.020
 TLS  plan-3  C14  0.020
 TLS  plan-3  H4   0.020
 TLS  plan-3  H12  0.020
 TLS  plan-4  C9   0.020
 TLS  plan-4  C14  0.020
 TLS  plan-4  N18  0.020
 TLS  plan-4  N19  0.020
 TLS  plan-4  C23  0.020
 TLS  plan-4  C24  0.020
 TLS  plan-4  C25  0.020
 TLS  plan-4  C27  0.020
 TLS  plan-4  C28  0.020
 TLS  plan-4  C30  0.020
 TLS  plan-4  C31  0.020
 TLS  plan-4  H27  0.020
 TLS  plan-4  H28  0.020
 TLS  plan-4  H30  0.020
 TLS  plan-4  H31  0.020
 TLS  plan-5  C32  0.020
 TLS  plan-5  C35  0.020
 TLS  plan-5  O38  0.020
 TLS  plan-5  O39  0.020

