# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 16:34:02 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: a 2 line input string
#   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  69  39  .  2022-03-23  2022-11-17
;
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   0.371  47.0895  19.8880  26.8281
 TLS  N2    N  NR5   0  -0.565  47.5826  19.7218  25.5543
 TLS  C3    C  CR56  0   0.092  47.0241  18.5929  27.3601
 TLS  C4    C  CR16  0  -0.328  46.6937  21.0076  27.5464
 TLS  C5    C  CR5   0   0.489  47.7873  18.3807  25.3801
 TLS  C6    C  CH2   0  -0.388  47.8014  20.7821  24.5869
 TLS  N7    N  N     0  -0.473  47.4645  17.6827  26.4354
 TLS  C8    C  CR6   0   0.034  46.5493  18.3716  28.6570
 TLS  C9    C  CR6   0  -0.004  46.2300  20.7911  28.8375
 TLS  C10   C  CH2   0  -0.565  48.2991  17.8114  24.0994
 TLS  C11   C  CR6   0   0.070  46.5908  21.6710  24.4835
 TLS  C12   C  CR16  0  -0.367  46.1574  19.4902  29.3730
 TLS  C13   C  CH3   0  -0.724  46.4636  16.9877  29.2199
 TLS  C14   C  CR5   0   0.429  45.7674  21.9537  29.6017
 TLS  C15   C  CH2   0  -0.423  48.6750  16.3361  24.1890
 TLS  C16   C  CR16  0  -0.257  45.3345  21.1277  24.2309
 TLS  C17   C  CR16  0  -0.296  46.6936  23.0309  24.7391
 TLS  N18   N  NR5   0  -0.541  46.0447  22.1495  30.9268
 TLS  N19   N  N     0  -0.467  45.0490  22.9202  29.0844
 TLS  C20   C  CH3   0  -0.667  49.9206  16.0754  25.0239
 TLS  C21   C  CR16  0  -0.273  44.2020  21.9200  24.2884
 TLS  C22   C  CR16  0  -0.273  45.5576  23.8248  24.8087
 TLS  C23   C  CR56  0   0.342  45.4436  23.3296  31.2819
 TLS  C24   C  CH3   0  -0.552  46.9068  21.3791  31.7951
 TLS  C25   C  CR56  0   0.136  44.8285  23.7996  30.1108
 TLS  C26   C  CR6   0   0.068  44.2993  23.2728  24.6071
 TLS  C27   C  CR16  0  -0.320  45.3883  24.0204  32.4870
 TLS  C28   C  CR16  0  -0.340  44.1240  25.0034  30.1336
 TLS  C29   C  CR6   0   0.086  43.0823  24.0732  24.8748
 TLS  C30   C  CR16  0  -0.278  44.6861  25.2140  32.4880
 TLS  C31   C  CR16  0  -0.271  44.0622  25.6983  31.3282
 TLS  C32   C  CR6   0  -0.095  42.1126  24.3807  23.9130
 TLS  C33   C  CR16  0  -0.299  42.8700  24.4715  26.1934
 TLS  C34   C  CR16  0  -0.250  40.9608  25.0743  24.2866
 TLS  C35   C  C     0   0.474  42.3387  24.0446  22.4825
 TLS  C36   C  CR16  0  -0.237  41.7317  25.1759  26.5541
 TLS  C37   C  CR16  0  -0.250  40.7732  25.4790  25.5978
 TLS  O38   O  OH1   0  -0.591  41.2029  23.8693  21.8180
 TLS  O39   O  O     0  -0.423  43.4259  23.9568  21.9694
 TLS  H4    H  HCR6  0   0.275  46.7294  22.0092  27.1442
 TLS  H6    H  HCH2  0   0.283  48.6773  21.3665  24.8762
 TLS  H6A   H  HCH2  0   0.294  48.0309  20.3232  23.6255
 TLS  H10   H  HCH2  0   0.276  47.5325  17.9507  23.3295
 TLS  H10A  H  HCH2  0   0.261  49.1657  18.3881  23.7624
 TLS  H12   H  HCR6  0   0.254  45.7542  19.3469  30.3685
 TLS  H13   H  HCH3  0   0.245  47.4468  16.5157  29.2579
 TLS  H13A  H  HCH3  0   0.244  46.0564  16.9974  30.2297
 TLS  H13B  H  HCH3  0   0.244  45.8287  16.3482  28.6049
 TLS  H15   H  HCH2  0   0.226  47.8315  15.7670  24.5841
 TLS  H15A  H  HCH2  0   0.234  48.8408  15.9759  23.1716
 TLS  H16   H  HCR6  0   0.254  45.2287  20.0683  24.0277
 TLS  H17   H  HCR6  0   0.262  47.6640  23.4707  24.9383
 TLS  H20   H  HCH3  0   0.229  50.1740  15.0147  25.0232
 TLS  H20A  H  HCH3  0   0.217  50.7803  16.6181  24.6265
 TLS  H20B  H  HCH3  0   0.228  49.7797  16.3823  26.0595
 TLS  H21   H  HCR6  0   0.253  43.2288  21.4733  24.1243
 TLS  H22   H  HCR6  0   0.253  45.6546  24.8763  25.0482
 TLS  H24   H  HCH3  0   0.269  47.4894  22.0574  32.4153
 TLS  H24A  H  HCH3  0   0.261  46.3333  20.7162  32.4420
 TLS  H24B  H  HCH3  0   0.275  47.5978  20.7858  31.2041
 TLS  H27   H  HCR6  0   0.268  45.8634  23.6503  33.3863
 TLS  H28   H  HCR6  0   0.249  43.6426  25.3851  29.2419
 TLS  H30   H  HCR6  0   0.255  44.6127  25.7845  33.4046
 TLS  H31   H  HCR6  0   0.252  43.5215  26.6347  31.3732
 TLS  H33   H  HCR6  0   0.276  43.6011  24.1913  26.9441
 TLS  H34   H  HCR6  0   0.271  40.2119  25.3225  23.5472
 TLS  H36   H  HCR6  0   0.264  41.5859  25.4779  27.5833
 TLS  H37   H  HCR6  0   0.267  39.8814  26.0269  25.8708
 TLS  HO38  H  HOH1  0   0.488  41.3916  23.7082  20.8813

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  1.376  0.020  1.376
 TLS  C1   C3    aromatic  1.402  0.020  1.402
 TLS  C1   C4    aromatic  1.388  0.020  1.388
 TLS  N2   C5    aromatic  1.368  0.020  1.368
 TLS  N2   C6    single    1.452  0.020  1.452
 TLS  C3   N7    aromatic  1.370  0.020  1.370
 TLS  C3   C8    aromatic  1.399  0.020  1.399
 TLS  C4   C9    aromatic  1.389  0.020  1.389
 TLS  C5   N7    aromatic  1.306  0.020  1.306
 TLS  C5   C10   single    1.492  0.020  1.492
 TLS  C6   C11   single    1.505  0.020  1.505
 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    1.466  0.020  1.466
 TLS  C10  C15   single    1.525  0.020  1.525
 TLS  C11  C16   aromatic  1.392  0.020  1.392
 TLS  C11  C17   aromatic  1.388  0.020  1.388
 TLS  C14  N18   aromatic  1.368  0.020  1.368
 TLS  C14  N19   aromatic  1.311  0.020  1.311
 TLS  C15  C20   single    1.522  0.020  1.522
 TLS  C16  C21   aromatic  1.383  0.020  1.383
 TLS  C17  C22   aromatic  1.388  0.020  1.388
 TLS  N18  C23   aromatic  1.371  0.020  1.371
 TLS  N18  C24   single    1.446  0.020  1.446
 TLS  N19  C25   aromatic  1.369  0.020  1.369
 TLS  C21  C26   aromatic  1.393  0.020  1.393
 TLS  C22  C26   aromatic  1.389  0.020  1.389
 TLS  C23  C25   aromatic  1.404  0.020  1.404
 TLS  C23  C27   aromatic  1.390  0.020  1.390
 TLS  C25  C28   aromatic  1.395  0.020  1.395
 TLS  C26  C29   single    1.481  0.020  1.481
 TLS  C27  C30   aromatic  1.385  0.020  1.385
 TLS  C28  C31   aromatic  1.383  0.020  1.383
 TLS  C29  C32   aromatic  1.400  0.020  1.400
 TLS  C29  C33   aromatic  1.394  0.020  1.394
 TLS  C30  C31   aromatic  1.403  0.020  1.403
 TLS  C32  C34   aromatic  1.395  0.020  1.395
 TLS  C32  C35   single    1.487  0.020  1.487
 TLS  C33  C36   aromatic  1.386  0.020  1.386
 TLS  C34  C37   aromatic  1.385  0.020  1.385
 TLS  C35  O38   single    1.328  0.020  1.328
 TLS  C35  O39   double    1.205  0.020  1.205
 TLS  C36  C37   aromatic  1.387  0.020  1.387
 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
 TLS  O38  HO38  single    0.850  0.020  0.980

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    122.39  3.000
 TLS  C4    C1   N2    132.75  3.000
 TLS  C3    C1   N2    104.86  3.000
 TLS  C6    N2   C5    127.49  3.000
 TLS  C6    N2   C1    125.64  3.000
 TLS  C5    N2   C1    106.86  3.000
 TLS  C8    C3   N7    129.03  3.000
 TLS  C8    C3   C1    120.93  3.000
 TLS  N7    C3   C1    110.04  3.000
 TLS  H4    C4   C9    120.12  3.000
 TLS  H4    C4   C1    123.10  3.000
 TLS  C9    C4   C1    116.78  3.000
 TLS  C10   C5   N7    125.07  3.000
 TLS  C10   C5   N2    122.33  3.000
 TLS  N7    C5   N2    112.59  3.000
 TLS  H6A   C6   H6    106.87  3.000
 TLS  H6A   C6   C11   110.94  3.000
 TLS  H6    C6   C11   110.31  3.000
 TLS  H6A   C6   N2    108.18  3.000
 TLS  H6    C6   N2    109.58  3.000
 TLS  C11   C6   N2    110.84  3.000
 TLS  C5    N7   C3    105.65  3.000
 TLS  C13   C8   C12   122.43  3.000
 TLS  C13   C8   C3    120.97  3.000
 TLS  C12   C8   C3    116.59  3.000
 TLS  C14   C9   C12   121.19  3.000
 TLS  C14   C9   C4    117.79  3.000
 TLS  C12   C9   C4    120.96  3.000
 TLS  H10A  C10  H10   105.71  3.000
 TLS  H10A  C10  C15   109.44  3.000
 TLS  H10   C10  C15   109.68  3.000
 TLS  H10A  C10  C5    109.57  3.000
 TLS  H10   C10  C5    108.34  3.000
 TLS  C15   C10  C5    113.78  3.000
 TLS  C17   C11  C16   118.87  3.000
 TLS  C17   C11  C6    120.43  3.000
 TLS  C16   C11  C6    120.52  3.000
 TLS  H12   C12  C9    119.37  3.000
 TLS  H12   C12  C8    118.26  3.000
 TLS  C9    C12  C8    122.34  3.000
 TLS  H13B  C13  H13A  108.08  3.000
 TLS  H13B  C13  H13   106.88  3.000
 TLS  H13A  C13  H13   107.97  3.000
 TLS  H13B  C13  C8    111.31  3.000
 TLS  H13A  C13  C8    111.23  3.000
 TLS  H13   C13  C8    111.19  3.000
 TLS  N19   C14  N18   112.82  3.000
 TLS  N19   C14  C9    123.50  3.000
 TLS  N18   C14  C9    123.67  3.000
 TLS  H15A  C15  H15   106.42  3.000
 TLS  H15A  C15  C20   109.29  3.000
 TLS  H15   C15  C20   110.15  3.000
 TLS  H15A  C15  C10   107.56  3.000
 TLS  H15   C15  C10   109.59  3.000
 TLS  C20   C15  C10   113.56  3.000
 TLS  H16   C16  C21   119.18  3.000
 TLS  H16   C16  C11   120.24  3.000
 TLS  C21   C16  C11   120.52  3.000
 TLS  H17   C17  C22   119.45  3.000
 TLS  H17   C17  C11   119.85  3.000
 TLS  C22   C17  C11   120.62  3.000
 TLS  C24   N18  C23   124.36  3.000
 TLS  C24   N18  C14   128.78  3.000
 TLS  C23   N18  C14   106.57  3.000
 TLS  C25   N19  C14   105.43  3.000
 TLS  H20B  C20  H20A  107.93  3.000
 TLS  H20B  C20  H20   107.74  3.000
 TLS  H20A  C20  H20   107.48  3.000
 TLS  H20B  C20  C15   111.56  3.000
 TLS  H20A  C20  C15   111.08  3.000
 TLS  H20   C20  C15   110.88  3.000
 TLS  H21   C21  C26   119.85  3.000
 TLS  H21   C21  C16   119.54  3.000
 TLS  C26   C21  C16   120.55  3.000
 TLS  H22   C22  C26   119.95  3.000
 TLS  H22   C22  C17   119.56  3.000
 TLS  C26   C22  C17   120.47  3.000
 TLS  C27   C23  C25   122.64  3.000
 TLS  C27   C23  N18   132.04  3.000
 TLS  C25   C23  N18   105.32  3.000
 TLS  H24B  C24  H24A  109.01  3.000
 TLS  H24B  C24  H24   108.06  3.000
 TLS  H24A  C24  H24   108.82  3.000
 TLS  H24B  C24  N18   110.10  3.000
 TLS  H24A  C24  N18   111.53  3.000
 TLS  H24   C24  N18   109.24  3.000
 TLS  C28   C25  C23   119.77  3.000
 TLS  C28   C25  N19   130.37  3.000
 TLS  C23   C25  N19   109.86  3.000
 TLS  C29   C26  C22   120.23  3.000
 TLS  C29   C26  C21   120.58  3.000
 TLS  C22   C26  C21   118.85  3.000
 TLS  H27   C27  C30   121.11  3.000
 TLS  H27   C27  C23   122.20  3.000
 TLS  C30   C27  C23   116.69  3.000
 TLS  H28   C28  C31   120.94  3.000
 TLS  H28   C28  C25   121.01  3.000
 TLS  C31   C28  C25   118.05  3.000
 TLS  C33   C29  C32   118.80  3.000
 TLS  C33   C29  C26   116.79  3.000
 TLS  C32   C29  C26   124.31  3.000
 TLS  H30   C30  C31   119.21  3.000
 TLS  H30   C30  C27   119.30  3.000
 TLS  C31   C30  C27   121.49  3.000
 TLS  H31   C31  C30   119.10  3.000
 TLS  H31   C31  C28   119.53  3.000
 TLS  C30   C31  C28   121.37  3.000
 TLS  C35   C32  C34   119.70  3.000
 TLS  C35   C32  C29   120.40  3.000
 TLS  C34   C32  C29   119.80  3.000
 TLS  H33   C33  C36   120.30  3.000
 TLS  H33   C33  C29   118.57  3.000
 TLS  C36   C33  C29   121.09  3.000
 TLS  H34   C34  C37   119.10  3.000
 TLS  H34   C34  C32   120.18  3.000
 TLS  C37   C34  C32   120.70  3.000
 TLS  O39   C35  O38   123.30  3.000
 TLS  O39   C35  C32   124.28  3.000
 TLS  O38   C35  C32   112.41  3.000
 TLS  H36   C36  C37   120.09  3.000
 TLS  H36   C36  C33   119.98  3.000
 TLS  C37   C36  C33   119.93  3.000
 TLS  H37   C37  C36   120.42  3.000
 TLS  H37   C37  C34   119.91  3.000
 TLS  C36   C37  C34   119.67  3.000
 TLS  HO38  O38  C35   109.82  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  CONST_94  HO38  O38  C35  C32   180.00   0.0  0
 TLS  Var_01    C11   C6   N2   C1    -48.51  30.0  2
 TLS  Var_02    C16   C11  C6   N2    -53.33  30.0  2
 TLS  Var_03    C15   C10  C5   N2    170.33  30.0  2
 TLS  Var_04    O38   C35  C32  C29   153.66  30.0  2
 TLS  Var_05    H13   C13  C8   C3     60.71  30.0  2
 TLS  Var_06    H24   C24  N18  C14   137.60  30.0  2
 TLS  Var_07    C20   C15  C10  C5    -70.07  30.0  3
 TLS  Var_08    H20   C20  C15  C10  -177.54  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
 TLS  plan-5  HO38  0.020

