# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:12:35 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
#
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
 5BC  5BC  '(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid'  ligand  73  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5BC
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
 5BC  C1    C  CR6    0   0.092    8.2784  -3.1842   0.2579
 5BC  C2    C  CR16   0  -0.296    8.4853  -3.6196   1.5678
 5BC  C3    C  CR16   0  -0.224    9.1486  -4.8102   1.8226
 5BC  C4    C  CR16   0  -0.249    9.6164  -5.5882   0.7723
 5BC  C5    C  CR16   0  -0.224    9.4167  -5.1656  -0.5349
 5BC  C6    C  CR16   0  -0.295    8.7555  -3.9737  -0.7893
 5BC  C7    C  CR6    0  -0.050    6.1968   0.4777  -0.5361
 5BC  C8    C  CR16   0  -0.244    7.3085   0.1141  -1.2944
 5BC  C9    C  CR16   0  -0.282    7.9711  -1.0737  -1.0475
 5BC  C10   C  CR6    0   0.091    7.5660  -1.9212  -0.0133
 5BC  C11   C  CR16   0  -0.276    6.4694  -1.5400   0.7586
 5BC  C12   C  CR16   0  -0.256    5.7879  -0.3633   0.4962
 5BC  C13   C  CR6    0  -0.042    4.0798   1.9243  -0.6059
 5BC  C14   C  CR6    0   0.362    1.3232   2.3057  -0.3570
 5BC  C15   C  CR6    0   0.057    2.1886   3.4047  -0.1994
 5BC  C16   C  CR16   0  -0.317    3.5446   3.1895  -0.3436
 5BC  C17   C  CR16   0  -0.275    3.2035   0.8567  -0.7552
 5BC  C18   C  CR16   0  -0.346    1.8343   1.0425  -0.6415
 5BC  C19   C  CR6    0   0.382   -5.7548   0.9250  -0.1925
 5BC  C20   C  CR56   0   0.075   -8.1505   0.9002  -0.0795
 5BC  C21   C  CR56   0   0.376   -8.1398  -0.4429  -0.5207
 5BC  C22   C  CR16   0  -0.276   -6.9481  -1.1070  -0.7776
 5BC  C23   C  CR16   0  -0.390   -5.7591  -0.4182  -0.6116
 5BC  C24   C  CR16   0  -0.449   -6.9427   1.5831   0.0798
 5BC  C25   C  CR15   0   0.002  -10.2520   0.1509  -0.2406
 5BC  N26   N  NR5    0  -0.495   -9.4356  -0.8654  -0.6322
 5BC  C27   C  CR15   0  -0.427   -9.5211   1.2549   0.0994
 5BC  C28   C  C      0   0.410   -9.7378  -3.2270   0.1761
 5BC  O29   O  OC    -1  -0.619  -10.0163  -4.3946  -0.1585
 5BC  O30   O  O      0  -0.579   -9.4040  -2.8039   1.2904
 5BC  C31   C  CH2    0  -0.454   -9.8473  -2.1990  -0.9756
 5BC  O32   O  O2     0  -0.484   -4.6187   1.6534  -0.0300
 5BC  C33   C  CH2    0  -0.144   -3.3735   1.0474  -0.2849
 5BC  C34   C  CH2    0  -0.479   -2.3026   2.1079  -0.1181
 5BC  C35   C  CH2    0  -0.163   -0.9255   1.5207  -0.3496
 5BC  O36   O  O2     0  -0.452    0.0153   2.5670  -0.2199
 5BC  O38   O  O      0  -0.357    6.2118   2.7356  -1.1637
 5BC  C39   C  CH2    0  -0.479    1.6608   4.7662   0.1557
 5BC  C40   C  CH2    0  -0.415    1.3226   4.9031   1.6422
 5BC  C41   C  CH3    0  -0.648    0.8458   6.3027   1.9985
 5BC  H2    H  HCR6   0   0.241    8.1450  -3.0139   2.3986
 5BC  H3    H  HCR6   0   0.245    9.3049  -5.1275   2.8449
 5BC  H4    H  HCR6   0   0.244   10.1324  -6.5178   0.9721
 5BC  H5    H  HCR6   0   0.244    9.7681  -5.7697  -1.3609
 5BC  H6    H  HCR6   0   0.241    8.5879  -3.6693  -1.8146
 5BC  H8    H  HCR6   0   0.254    7.6560   0.7647  -2.0862
 5BC  H9    H  HCR6   0   0.236    8.8328  -1.3307  -1.6501
 5BC  H11   H  HCR6   0   0.236    6.1250  -2.1770   1.5630
 5BC  H12   H  HCR6   0   0.254    4.9418  -0.0970   1.1158
 5BC  H16   H  HCR6   0   0.245    4.2203   4.0300  -0.2394
 5BC  H17   H  HCR6   0   0.254    3.5717  -0.1326  -0.9911
 5BC  H18   H  HCR6   0   0.255    1.1850   0.1897  -0.7797
 5BC  H22   H  HCR6   0   0.238   -6.9267  -2.1411  -1.0962
 5BC  H23   H  HCR6   0   0.248   -4.8343  -0.9409  -0.8110
 5BC  H24   H  HCR6   0   0.227   -6.9242   2.6151   0.4087
 5BC  H25   H  HCR5   0   0.250  -11.3226   0.0176  -0.2405
 5BC  H27   H  HCR5   0   0.221   -9.9154   2.2033   0.4256
 5BC  H31   H  HCH2   0   0.249  -10.8821  -2.1583  -1.3218
 5BC  H31A  H  HCH2   0   0.240   -9.2628  -2.5439  -1.8324
 5BC  H33   H  HCH2   0   0.203   -3.1971   0.2144   0.4072
 5BC  H33A  H  HCH2   0   0.202   -3.3386   0.6379  -1.3021
 5BC  H34   H  HCH2   0   0.240   -2.4787   2.9183  -0.8288
 5BC  H34A  H  HCH2   0   0.247   -2.3535   2.5290   0.8881
 5BC  H35   H  HCH2   0   0.213   -0.7208   0.7296   0.3816
 5BC  H35A  H  HCH2   0   0.208   -0.8620   1.0717  -1.3486
 5BC  H39   H  HCH2   0   0.225    2.4167   5.5120  -0.1050
 5BC  H39A  H  HCH2   0   0.234    0.7770   5.0078  -0.4396
 5BC  H40   H  HCH2   0   0.227    0.5561   4.1733   1.9105
 5BC  H40A  H  HCH2   0   0.216    2.2071   4.6513   2.2332
 5BC  H41   H  HCH3   0   0.224    0.6011   6.3811   3.0577
 5BC  H41A  H  HCH3   0   0.211    1.6106   7.0504   1.7813
 5BC  H41B  H  HCH3   0   0.213   -0.0473   6.5741   1.4333
 5BC  C37   C  C      0   0.348    5.5433   1.7918  -0.7980

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
 5BC  C1   C2    aromatic  1.396  0.020  1.396
 5BC  C1   C6    aromatic  1.396  0.020  1.396
 5BC  C1   C10   single    1.475  0.020  1.475
 5BC  C2   C3    aromatic  1.387  0.020  1.387
 5BC  C3   C4    aromatic  1.388  0.020  1.388
 5BC  C4   C5    aromatic  1.388  0.020  1.388
 5BC  C5   C6    aromatic  1.387  0.020  1.387
 5BC  C7   C8    aromatic  1.394  0.020  1.394
 5BC  C7   C12   aromatic  1.393  0.020  1.393
 5BC  C7   C37   single    1.491  0.020  1.491
 5BC  C8   C9    aromatic  1.382  0.020  1.382
 5BC  C9   C10   aromatic  1.397  0.020  1.397
 5BC  C10  C11   aromatic  1.394  0.020  1.394
 5BC  C11  C12   aromatic  1.385  0.020  1.385
 5BC  C13  C16   aromatic  1.399  0.020  1.399
 5BC  C13  C17   aromatic  1.389  0.020  1.389
 5BC  C13  C37   single    1.482  0.020  1.482
 5BC  C14  C15   aromatic  1.408  0.020  1.408
 5BC  C14  C18   aromatic  1.392  0.020  1.392
 5BC  C14  O36   single    1.341  0.020  1.341
 5BC  C15  C16   aromatic  1.381  0.020  1.381
 5BC  C15  C39   single    1.503  0.020  1.503
 5BC  C17  C18   aromatic  1.386  0.020  1.386
 5BC  C19  C23   aromatic  1.407  0.020  1.407
 5BC  C19  C24   aromatic  1.385  0.020  1.385
 5BC  C19  O32   single    1.359  0.020  1.359
 5BC  C20  C21   aromatic  1.414  0.020  1.414
 5BC  C20  C24   aromatic  1.397  0.020  1.397
 5BC  C20  C27   aromatic  1.427  0.020  1.427
 5BC  C21  C22   aromatic  1.388  0.020  1.388
 5BC  C21  N26   aromatic  1.367  0.020  1.367
 5BC  C22  C23   aromatic  1.384  0.020  1.384
 5BC  C25  N26   aromatic  1.361  0.020  1.361
 5BC  C25  C27   aromatic  1.367  0.020  1.367
 5BC  N26  C31   single    1.437  0.020  1.437
 5BC  C28  O29   deloc     1.246  0.020  1.246
 5BC  C28  O30   deloc     1.238  0.020  1.238
 5BC  C28  C31   single    1.548  0.020  1.548
 5BC  O32  C33   single    1.408  0.020  1.408
 5BC  C33  C34   single    1.516  0.020  1.516
 5BC  C34  C35   single    1.515  0.020  1.515
 5BC  C35  O36   single    1.413  0.020  1.413
 5BC  C37  O38   double    1.213  0.020  1.213
 5BC  C39  C40   single    1.531  0.020  1.531
 5BC  C40  C41   single    1.521  0.020  1.521
 5BC  C2   H2    single    0.930  0.020  1.080
 5BC  C3   H3    single    0.930  0.020  1.080
 5BC  C4   H4    single    0.930  0.020  1.080
 5BC  C5   H5    single    0.930  0.020  1.080
 5BC  C6   H6    single    0.930  0.020  1.080
 5BC  C8   H8    single    0.930  0.020  1.080
 5BC  C9   H9    single    0.930  0.020  1.080
 5BC  C11  H11   single    0.930  0.020  1.080
 5BC  C12  H12   single    0.930  0.020  1.080
 5BC  C16  H16   single    0.930  0.020  1.080
 5BC  C17  H17   single    0.930  0.020  1.080
 5BC  C18  H18   single    0.930  0.020  1.080
 5BC  C22  H22   single    0.930  0.020  1.080
 5BC  C23  H23   single    0.930  0.020  1.080
 5BC  C24  H24   single    0.930  0.020  1.080
 5BC  C25  H25   single    0.930  0.020  1.080
 5BC  C27  H27   single    0.930  0.020  1.080
 5BC  C31  H31   single    0.970  0.020  1.090
 5BC  C31  H31A  single    0.970  0.020  1.090
 5BC  C33  H33   single    0.970  0.020  1.090
 5BC  C33  H33A  single    0.970  0.020  1.090
 5BC  C34  H34   single    0.970  0.020  1.090
 5BC  C34  H34A  single    0.970  0.020  1.090
 5BC  C35  H35   single    0.970  0.020  1.090
 5BC  C35  H35A  single    0.970  0.020  1.090
 5BC  C39  H39   single    0.970  0.020  1.090
 5BC  C39  H39A  single    0.970  0.020  1.090
 5BC  C40  H40   single    0.970  0.020  1.090
 5BC  C40  H40A  single    0.970  0.020  1.090
 5BC  C41  H41   single    0.970  0.020  1.090
 5BC  C41  H41A  single    0.970  0.020  1.090
 5BC  C41  H41B  single    0.970  0.020  1.090

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
 5BC  C10   C1   C6    120.76  3.000
 5BC  C10   C1   C2    120.74  3.000
 5BC  C6    C1   C2    118.50  3.000
 5BC  H2    C2   C3    119.31  3.000
 5BC  H2    C2   C1    119.93  3.000
 5BC  C3    C2   C1    120.75  3.000
 5BC  H3    C3   C4    120.12  3.000
 5BC  H3    C3   C2    119.65  3.000
 5BC  C4    C3   C2    120.23  3.000
 5BC  H4    C4   C5    120.27  3.000
 5BC  H4    C4   C3    120.17  3.000
 5BC  C5    C4   C3    119.56  3.000
 5BC  H5    C5   C6    119.65  3.000
 5BC  H5    C5   C4    120.15  3.000
 5BC  C6    C5   C4    120.20  3.000
 5BC  H6    C6   C5    119.30  3.000
 5BC  H6    C6   C1    119.91  3.000
 5BC  C5    C6   C1    120.77  3.000
 5BC  C37   C7   C12   122.26  3.000
 5BC  C37   C7   C8    118.94  3.000
 5BC  C12   C7   C8    118.67  3.000
 5BC  H8    C8   C9    119.57  3.000
 5BC  H8    C8   C7    119.82  3.000
 5BC  C9    C8   C7    120.61  3.000
 5BC  H9    C9   C10   119.92  3.000
 5BC  H9    C9   C8    119.09  3.000
 5BC  C10   C9   C8    120.97  3.000
 5BC  C11   C10  C9    118.17  3.000
 5BC  C11   C10  C1    120.80  3.000
 5BC  C9    C10  C1    121.03  3.000
 5BC  H11   C11  C12   118.97  3.000
 5BC  H11   C11  C10   120.06  3.000
 5BC  C12   C11  C10   120.96  3.000
 5BC  H12   C12  C11   119.04  3.000
 5BC  H12   C12  C7    120.36  3.000
 5BC  C11   C12  C7    120.60  3.000
 5BC  C37   C13  C17   122.70  3.000
 5BC  C37   C13  C16   118.89  3.000
 5BC  C17   C13  C16   118.29  3.000
 5BC  O36   C14  C18   123.77  3.000
 5BC  O36   C14  C15   115.85  3.000
 5BC  C18   C14  C15   120.37  3.000
 5BC  C39   C15  C16   120.72  3.000
 5BC  C39   C15  C14   121.19  3.000
 5BC  C16   C15  C14   118.06  3.000
 5BC  H16   C16  C15   118.79  3.000
 5BC  H16   C16  C13   118.76  3.000
 5BC  C15   C16  C13   122.45  3.000
 5BC  H17   C17  C18   118.46  3.000
 5BC  H17   C17  C13   120.77  3.000
 5BC  C18   C17  C13   120.74  3.000
 5BC  H18   C18  C17   118.50  3.000
 5BC  H18   C18  C14   121.44  3.000
 5BC  C17   C18  C14   120.06  3.000
 5BC  O32   C19  C24   116.02  3.000
 5BC  O32   C19  C23   123.35  3.000
 5BC  C24   C19  C23   120.63  3.000
 5BC  C27   C20  C24   134.01  3.000
 5BC  C27   C20  C21   106.41  3.000
 5BC  C24   C20  C21   119.58  3.000
 5BC  N26   C21  C22   130.58  3.000
 5BC  N26   C21  C20   108.17  3.000
 5BC  C22   C21  C20   121.24  3.000
 5BC  H22   C22  C23   119.59  3.000
 5BC  H22   C22  C21   121.91  3.000
 5BC  C23   C22  C21   118.50  3.000
 5BC  H23   C23  C22   118.18  3.000
 5BC  H23   C23  C19   120.93  3.000
 5BC  C22   C23  C19   120.89  3.000
 5BC  H24   C24  C20   121.01  3.000
 5BC  H24   C24  C19   119.85  3.000
 5BC  C20   C24  C19   119.14  3.000
 5BC  H25   C25  C27   129.08  3.000
 5BC  H25   C25  N26   120.19  3.000
 5BC  C27   C25  N26   110.72  3.000
 5BC  C31   N26  C25   126.14  3.000
 5BC  C31   N26  C21   125.28  3.000
 5BC  C25   N26  C21   108.31  3.000
 5BC  H27   C27  C25   126.19  3.000
 5BC  H27   C27  C20   127.45  3.000
 5BC  C25   C27  C20   106.36  3.000
 5BC  C31   C28  O30   117.51  3.000
 5BC  C31   C28  O29   114.00  3.000
 5BC  O30   C28  O29   128.48  3.000
 5BC  H31A  C31  H31   105.66  3.000
 5BC  H31A  C31  C28   109.63  3.000
 5BC  H31   C31  C28   109.14  3.000
 5BC  H31A  C31  N26   109.08  3.000
 5BC  H31   C31  N26   108.21  3.000
 5BC  C28   C31  N26   114.73  3.000
 5BC  C33   O32  C19   119.13  3.000
 5BC  H33A  C33  H33   107.24  3.000
 5BC  H33A  C33  C34   109.91  3.000
 5BC  H33   C33  C34   110.37  3.000
 5BC  H33A  C33  O32   110.89  3.000
 5BC  H33   C33  O32   110.78  3.000
 5BC  C34   C33  O32   107.68  3.000
 5BC  H34A  C34  H34   107.82  3.000
 5BC  H34A  C34  C35   109.43  3.000
 5BC  H34   C34  C35   109.55  3.000
 5BC  H34A  C34  C33   109.76  3.000
 5BC  H34   C34  C33   109.48  3.000
 5BC  C35   C34  C33   110.74  3.000
 5BC  H35A  C35  H35   107.52  3.000
 5BC  H35A  C35  O36   110.37  3.000
 5BC  H35   C35  O36   110.41  3.000
 5BC  H35A  C35  C34   110.51  3.000
 5BC  H35   C35  C34   110.33  3.000
 5BC  O36   C35  C34   107.71  3.000
 5BC  C35   O36  C14   119.72  3.000
 5BC  H39A  C39  H39   106.16  3.000
 5BC  H39A  C39  C40   109.31  3.000
 5BC  H39   C39  C40   108.87  3.000
 5BC  H39A  C39  C15   110.83  3.000
 5BC  H39   C39  C15   108.59  3.000
 5BC  C40   C39  C15   112.84  3.000
 5BC  H40A  C40  H40   106.34  3.000
 5BC  H40A  C40  C41   109.81  3.000
 5BC  H40   C40  C41   109.72  3.000
 5BC  H40A  C40  C39   109.00  3.000
 5BC  H40   C40  C39   109.51  3.000
 5BC  C41   C40  C39   112.28  3.000
 5BC  H41B  C41  H41A  107.47  3.000
 5BC  H41B  C41  H41   107.55  3.000
 5BC  H41A  C41  H41   107.55  3.000
 5BC  H41B  C41  C40   111.35  3.000
 5BC  H41A  C41  C40   111.36  3.000
 5BC  H41   C41  C40   111.36  3.000
 5BC  O38   C37  C13   120.91  3.000
 5BC  O38   C37  C7    119.81  3.000
 5BC  C13   C37  C7    119.27  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
 5BC  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 5BC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 5BC  CONST_03  C8   C9   C10  C1    180.00   0.0  0
 5BC  CONST_04  C12  C11  C10  C1    180.00   0.0  0
 5BC  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 5BC  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 5BC  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 5BC  CONST_10  C10  C1   C2   C3    180.00   0.0  0
 5BC  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 5BC  CONST_12  C10  C1   C6   C5    180.00   0.0  0
 5BC  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 5BC  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 5BC  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 5BC  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 5BC  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 5BC  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 5BC  CONST_21  C14  C15  C16  C13     0.00   0.0  0
 5BC  CONST_22  C14  C18  C17  C13     0.00   0.0  0
 5BC  CONST_23  C17  C18  C14  C15     0.00   0.0  0
 5BC  CONST_24  C17  C13  C16  C15     0.00   0.0  0
 5BC  CONST_25  C18  C17  C13  C16     0.00   0.0  0
 5BC  CONST_26  C18  C14  C15  C16     0.00   0.0  0
 5BC  CONST_27  C21  C22  C23  C19     0.00   0.0  0
 5BC  CONST_28  C21  C20  C24  C19     0.00   0.0  0
 5BC  CONST_29  C27  C20  C24  C19   180.00   0.0  0
 5BC  CONST_30  C23  C22  C21  C20     0.00   0.0  0
 5BC  CONST_31  C25  N26  C21  C20     0.00   0.0  0
 5BC  CONST_32  C23  C19  C24  C20     0.00   0.0  0
 5BC  CONST_33  N26  C25  C27  C20     0.00   0.0  0
 5BC  CONST_34  C25  C27  C20  C21     0.00   0.0  0
 5BC  CONST_35  C27  C25  N26  C21     0.00   0.0  0
 5BC  CONST_36  C24  C20  C21  C22     0.00   0.0  0
 5BC  CONST_37  C27  C20  C21  C22   180.00   0.0  0
 5BC  CONST_38  C25  N26  C21  C22   180.00   0.0  0
 5BC  CONST_39  C24  C19  C23  C22     0.00   0.0  0
 5BC  CONST_40  N26  C21  C22  C23   180.00   0.0  0
 5BC  CONST_41  N26  C21  C20  C24   180.00   0.0  0
 5BC  CONST_42  C25  C27  C20  C24   180.00   0.0  0
 5BC  CONST_43  C27  C20  C21  N26     0.00   0.0  0
 5BC  CONST_44  C37  C7   C8   C9    180.00   0.0  0
 5BC  CONST_45  C37  C7   C12  C11   180.00   0.0  0
 5BC  CONST_46  C39  C15  C16  C13   180.00   0.0  0
 5BC  CONST_47  C37  C13  C16  C15   180.00   0.0  0
 5BC  CONST_48  O36  C14  C15  C16   180.00   0.0  0
 5BC  CONST_49  O36  C14  C18  C17   180.00   0.0  0
 5BC  CONST_50  C39  C15  C14  C18   180.00   0.0  0
 5BC  CONST_51  C37  C13  C17  C18   180.00   0.0  0
 5BC  CONST_52  C31  N26  C21  C20   180.00   0.0  0
 5BC  CONST_53  O32  C19  C24  C20   180.00   0.0  0
 5BC  CONST_54  C31  N26  C21  C22     0.00   0.0  0
 5BC  CONST_55  O32  C19  C23  C22   180.00   0.0  0
 5BC  CONST_56  C31  N26  C25  C27   180.00   0.0  0
 5BC  CONST_57  H3   C3   C2   C1    180.00   0.0  0
 5BC  CONST_58  H5   C5   C6   C1    180.00   0.0  0
 5BC  CONST_59  H9   C9   C10  C1      0.00   0.0  0
 5BC  CONST_60  H11  C11  C10  C1      0.00   0.0  0
 5BC  CONST_61  H6   C6   C1   C2    180.00   0.0  0
 5BC  CONST_62  H4   C4   C3   C2    180.00   0.0  0
 5BC  CONST_63  H2   C2   C3   C4    180.00   0.0  0
 5BC  CONST_64  H12  C12  C7   C8    180.00   0.0  0
 5BC  CONST_65  H8   C8   C9   C10   180.00   0.0  0
 5BC  CONST_66  H18  C18  C17  C13   180.00   0.0  0
 5BC  CONST_67  H16  C16  C15  C14   180.00   0.0  0
 5BC  CONST_68  H17  C17  C18  C14   180.00   0.0  0
 5BC  CONST_69  H22  C22  C23  C19   180.00   0.0  0
 5BC  CONST_70  H25  C25  C27  C20   180.00   0.0  0
 5BC  CONST_71  H24  C24  C20  C21   180.00   0.0  0
 5BC  CONST_72  H27  C27  C20  C21   180.00   0.0  0
 5BC  CONST_73  H23  C23  C22  C21   180.00   0.0  0
 5BC  Var_01    C16  C13  C37  C7    155.68  30.0  2
 5BC  Var_02    C13  C37  C7   C8    147.64  30.0  2
 5BC  Var_03    C40  C39  C15  C14    78.41  30.0  2
 5BC  Var_04    C28  C31  N26  C21    77.22  30.0  2
 5BC  Var_05    C34  C35  O36  C14   178.86  30.0  1
 5BC  Var_06    C41  C40  C39  C15   177.57  30.0  3
 5BC  Var_07    C34  C33  O32  C19   176.15  30.0  3
 5BC  Var_08    O29  C28  C31  N26  -175.66  30.0  3
 5BC  Var_09    C35  C34  C33  O32   178.82  30.0  3
 5BC  Var_10    O36  C35  C34  C33   178.22  30.0  3
 5BC  Var_11    H41  C41  C40  C39   179.50  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
 5BC  plan-1  C1   0.020
 5BC  plan-1  C2   0.020
 5BC  plan-1  C3   0.020
 5BC  plan-1  C4   0.020
 5BC  plan-1  C5   0.020
 5BC  plan-1  C6   0.020
 5BC  plan-1  C10  0.020
 5BC  plan-1  H2   0.020
 5BC  plan-1  H3   0.020
 5BC  plan-1  H4   0.020
 5BC  plan-1  H5   0.020
 5BC  plan-1  H6   0.020
 5BC  plan-2  C1   0.020
 5BC  plan-2  C7   0.020
 5BC  plan-2  C8   0.020
 5BC  plan-2  C9   0.020
 5BC  plan-2  C10  0.020
 5BC  plan-2  C11  0.020
 5BC  plan-2  C12  0.020
 5BC  plan-2  H8   0.020
 5BC  plan-2  H9   0.020
 5BC  plan-2  H11  0.020
 5BC  plan-2  H12  0.020
 5BC  plan-2  C37  0.020
 5BC  plan-3  C13  0.020
 5BC  plan-3  C14  0.020
 5BC  plan-3  C15  0.020
 5BC  plan-3  C16  0.020
 5BC  plan-3  C17  0.020
 5BC  plan-3  C18  0.020
 5BC  plan-3  O36  0.020
 5BC  plan-3  C39  0.020
 5BC  plan-3  H16  0.020
 5BC  plan-3  H17  0.020
 5BC  plan-3  H18  0.020
 5BC  plan-3  C37  0.020
 5BC  plan-4  C19  0.020
 5BC  plan-4  C20  0.020
 5BC  plan-4  C21  0.020
 5BC  plan-4  C22  0.020
 5BC  plan-4  C23  0.020
 5BC  plan-4  C24  0.020
 5BC  plan-4  C25  0.020
 5BC  plan-4  N26  0.020
 5BC  plan-4  C27  0.020
 5BC  plan-4  C31  0.020
 5BC  plan-4  O32  0.020
 5BC  plan-4  H22  0.020
 5BC  plan-4  H23  0.020
 5BC  plan-4  H24  0.020
 5BC  plan-4  H25  0.020
 5BC  plan-4  H27  0.020
 5BC  plan-5  C7   0.020
 5BC  plan-5  C13  0.020
 5BC  plan-5  O38  0.020
 5BC  plan-5  C37  0.020
 5BC  plan-6  C28  0.020
 5BC  plan-6  O29  0.020
 5BC  plan-6  O30  0.020
 5BC  plan-6  C31  0.020

