# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:28:05 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  74  41  .  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_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   0.091    8.2087  -3.2091   0.2604
 5BC  C2    C  CR16  0  -0.296    8.3708  -3.6928   1.5595
 5BC  C3    C  CR16  0  -0.224    9.0083  -4.9022   1.7911
 5BC  C4    C  CR16  0  -0.249    9.4942  -5.6511   0.7278
 5BC  C5    C  CR16  0  -0.224    9.3389  -5.1802  -0.5690
 5BC  C6    C  CR16  0  -0.295    8.7035  -3.9695  -0.8001
 5BC  C7    C  CR6   0  -0.050    6.2032   0.5074  -0.4719
 5BC  C8    C  CR16  0  -0.247    7.3356   0.1555  -1.2048
 5BC  C9    C  CR16  0  -0.283    7.9742  -1.0493  -0.9770
 5BC  C10   C  CR6   0   0.090    7.5235  -1.9264   0.0125
 5BC  C11   C  CR16  0  -0.276    6.4071  -1.5565   0.7612
 5BC  C12   C  CR16  0  -0.255    5.7498  -0.3623   0.5171
 5BC  C13   C  CR6   0  -0.042    4.1025   1.9744  -0.5746
 5BC  C14   C  CR6   0   0.362    1.3404   2.3669  -0.4249
 5BC  C15   C  CR6   0   0.057    2.2049   3.4540  -0.1964
 5BC  C16   C  CR16  0  -0.317    3.5645   3.2342  -0.2925
 5BC  C17   C  CR16  0  -0.275    3.2268   0.9185  -0.7938
 5BC  C18   C  CR16  0  -0.345    1.8553   1.1098  -0.7291
 5BC  C19   C  CR6   0   0.390   -5.7266   0.9453  -0.2956
 5BC  C20   C  CR56  0   0.082   -8.1154   0.8745  -0.1089
 5BC  C21   C  CR56  0   0.377   -8.0835  -0.4934  -0.4523
 5BC  C22   C  CR16  0  -0.270   -6.8872  -1.1474  -0.7071
 5BC  C23   C  CR16  0  -0.384   -5.7114  -0.4211  -0.6270
 5BC  C24   C  CR16  0  -0.443   -6.9231   1.5944  -0.0348
 5BC  C25   C  CR15  0   0.012  -10.2093   0.0788  -0.1288
 5BC  N26   N  NR5   0  -0.521   -9.3778  -0.9514  -0.4748
 5BC  C27   C  CR15  0  -0.407   -9.4894   1.2129   0.0954
 5BC  C28   C  C     0   0.545   -9.5771  -3.1831   0.5051
 5BC  O29   O  OH1   0  -0.573   -9.8677  -4.4444   0.2190
 5BC  O30   O  O     0  -0.410   -9.2155  -2.7927   1.5799
 5BC  C31   C  CH2   0  -0.436   -9.7717  -2.3014  -0.7133
 5BC  O32   O  O2    0  -0.480   -4.6058   1.7041  -0.2083
 5BC  C33   C  CH2   0  -0.144   -3.3518   1.0988  -0.4236
 5BC  C34   C  CH2   0  -0.479   -2.2905   2.1721  -0.2826
 5BC  C35   C  CH2   0  -0.163   -0.9085   1.5875  -0.4904
 5BC  O36   O  O2    0  -0.452    0.0289   2.6328  -0.3333
 5BC  O38   O  O     0  -0.356    6.2617   2.7876  -1.0127
 5BC  C39   C  CH2   0  -0.479    1.6697   4.8047   0.1873
 5BC  C40   C  CH2   0  -0.414    1.2707   4.8850   1.6631
 5BC  C41   C  CH3   0  -0.648    0.7740   6.2688   2.0525
 5BC  H2    H  HCR6  0   0.241    8.0163  -3.1106   2.4011
 5BC  H3    H  HCR6  0   0.244    9.1311  -5.2566   2.8058
 5BC  H4    H  HCR6  0   0.244    9.9903  -6.5950   0.9096
 5BC  H5    H  HCR6  0   0.244    9.7048  -5.7610  -1.4053
 5BC  H6    H  HCR6  0   0.241    8.5698  -3.6275  -1.8185
 5BC  H8    H  HCR6  0   0.258    7.7175   0.8273  -1.9622
 5BC  H9    H  HCR6  0   0.236    8.8529  -1.2975  -1.5585
 5BC  H11   H  HCR6  0   0.235    6.0274  -2.2160   1.5308
 5BC  H12   H  HCR6  0   0.254    4.8864  -0.1057   1.1165
 5BC  H16   H  HCR6  0   0.245    4.2401   4.0659  -0.1323
 5BC  H17   H  HCR6  0   0.255    3.5987  -0.0653  -1.0467
 5BC  H18   H  HCR6  0   0.254    1.2077   0.2662  -0.9212
 5BC  H22   H  HCR6  0   0.236   -6.8440  -2.1991  -0.9598
 5BC  H23   H  HCR6  0   0.253   -4.7820  -0.9355  -0.8256
 5BC  H24   H  HCR6  0   0.232   -6.9217   2.6462   0.2231
 5BC  H25   H  HCR5  0   0.259  -11.2752  -0.0760  -0.0749
 5BC  H27   H  HCR5  0   0.226   -9.8913   2.1749   0.3671
 5BC  HO29  H  HOH1  0   0.462   -9.7472  -4.9968   1.0027
 5BC  H31   H  HCH2  0   0.304  -10.8232  -2.3313  -1.0049
 5BC  H31A  H  HCH2  0   0.289   -9.2200  -2.7191  -1.5591
 5BC  H33   H  HCH2  0   0.205   -3.1786   0.2976   0.3052
 5BC  H33A  H  HCH2  0   0.203   -3.3031   0.6478  -1.4224
 5BC  H34   H  HCH2  0   0.241   -2.4684   2.9632  -1.0143
 5BC  H34A  H  HCH2  0   0.248   -2.3504   2.6180   0.7124
 5BC  H35   H  HCH2  0   0.212   -0.7167   0.7914   0.2391
 5BC  H35A  H  HCH2  0   0.208   -0.8258   1.1451  -1.4908
 5BC  H39   H  HCH2  0   0.226    2.4388   5.5555  -0.0134
 5BC  H39A  H  HCH2  0   0.234    0.8119   5.0738  -0.4339
 5BC  H40   H  HCH2  0   0.226    0.4971   4.1433   1.8718
 5BC  H40A  H  HCH2  0   0.216    2.1316   4.6131   2.2796
 5BC  H41   H  HCH3  0   0.224    0.4833   6.3052   3.1023
 5BC  H41A  H  HCH3  0   0.212    1.5447   7.0257   1.8977
 5BC  H41B  H  HCH3  0   0.213   -0.0950   6.5598   1.4600
 5BC  C37   C  C     0   0.348    5.5718   1.8366  -0.7107

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  1.383  0.020  1.383
 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  1.406  0.020  1.406
 5BC  C19  C24   aromatic  1.386  0.020  1.386
 5BC  C19  O32   single    1.356  0.020  1.356
 5BC  C20  C21   aromatic  1.411  0.020  1.411
 5BC  C20  C24   aromatic  1.395  0.020  1.395
 5BC  C20  C27   aromatic  1.430  0.020  1.430
 5BC  C21  C22   aromatic  1.387  0.020  1.387
 5BC  C21  N26   aromatic  1.373  0.020  1.373
 5BC  C22  C23   aromatic  1.384  0.020  1.384
 5BC  C25  N26   aromatic  1.368  0.020  1.368
 5BC  C25  C27   aromatic  1.362  0.020  1.362
 5BC  N26  C31   single    1.426  0.020  1.426
 5BC  C28  O29   single    1.326  0.020  1.326
 5BC  C28  O30   double    1.199  0.020  1.199
 5BC  C28  C31   single    1.517  0.020  1.517
 5BC  O32  C33   single    1.409  0.020  1.409
 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  O29  HO29  single    0.850  0.020  0.980
 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    120.72  3.000
 5BC  C10   C1   C2    120.77  3.000
 5BC  C6    C1   C2    118.51  3.000
 5BC  H2    C2   C3    119.31  3.000
 5BC  H2    C2   C1    119.93  3.000
 5BC  C3    C2   C1    120.74  3.000
 5BC  H3    C3   C4    120.13  3.000
 5BC  H3    C3   C2    119.64  3.000
 5BC  C4    C3   C2    120.23  3.000
 5BC  H4    C4   C5    120.28  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    120.14  3.000
 5BC  C6    C5   C4    120.20  3.000
 5BC  H6    C6   C5    119.29  3.000
 5BC  H6    C6   C1    119.93  3.000
 5BC  C5    C6   C1    120.77  3.000
 5BC  C37   C7   C12   122.18  3.000
 5BC  C37   C7   C8    119.01  3.000
 5BC  C12   C7   C8    118.69  3.000
 5BC  H8    C8   C9    119.56  3.000
 5BC  H8    C8   C7    119.87  3.000
 5BC  C9    C8   C7    120.57  3.000
 5BC  H9    C9   C10   119.89  3.000
 5BC  H9    C9   C8    119.10  3.000
 5BC  C10   C9   C8    120.98  3.000
 5BC  C11   C10  C9    118.17  3.000
 5BC  C11   C10  C1    120.82  3.000
 5BC  C9    C10  C1    121.00  3.000
 5BC  H11   C11  C12   118.96  3.000
 5BC  H11   C11  C10   120.08  3.000
 5BC  C12   C11  C10   120.94  3.000
 5BC  H12   C12  C11   119.05  3.000
 5BC  H12   C12  C7    120.34  3.000
 5BC  C11   C12  C7    120.60  3.000
 5BC  C37   C13  C17   122.67  3.000
 5BC  C37   C13  C16   118.92  3.000
 5BC  C17   C13  C16   118.30  3.000
 5BC  O36   C14  C18   123.75  3.000
 5BC  O36   C14  C15   115.87  3.000
 5BC  C18   C14  C15   120.38  3.000
 5BC  C39   C15  C16   120.77  3.000
 5BC  C39   C15  C14   121.13  3.000
 5BC  C16   C15  C14   118.07  3.000
 5BC  H16   C16  C15   118.79  3.000
 5BC  H16   C16  C13   118.78  3.000
 5BC  C15   C16  C13   122.43  3.000
 5BC  H17   C17  C18   118.46  3.000
 5BC  H17   C17  C13   120.76  3.000
 5BC  C18   C17  C13   120.75  3.000
 5BC  H18   C18  C17   118.47  3.000
 5BC  H18   C18  C14   121.48  3.000
 5BC  C17   C18  C14   120.05  3.000
 5BC  O32   C19  C24   116.06  3.000
 5BC  O32   C19  C23   123.36  3.000
 5BC  C24   C19  C23   120.58  3.000
 5BC  C27   C20  C24   133.77  3.000
 5BC  C27   C20  C21   106.62  3.000
 5BC  C24   C20  C21   119.61  3.000
 5BC  N26   C21  C22   130.74  3.000
 5BC  N26   C21  C20   107.82  3.000
 5BC  C22   C21  C20   121.43  3.000
 5BC  H22   C22  C23   119.30  3.000
 5BC  H22   C22  C21   122.37  3.000
 5BC  C23   C22  C21   118.33  3.000
 5BC  H23   C23  C22   118.04  3.000
 5BC  H23   C23  C19   121.00  3.000
 5BC  C22   C23  C19   120.95  3.000
 5BC  H24   C24  C20   121.00  3.000
 5BC  H24   C24  C19   119.91  3.000
 5BC  C20   C24  C19   119.09  3.000
 5BC  H25   C25  C27   129.32  3.000
 5BC  H25   C25  N26   120.35  3.000
 5BC  C27   C25  N26   110.33  3.000
 5BC  C31   N26  C25   125.94  3.000
 5BC  C31   N26  C21   125.37  3.000
 5BC  C25   N26  C21   108.51  3.000
 5BC  H27   C27  C25   126.01  3.000
 5BC  H27   C27  C20   127.29  3.000
 5BC  C25   C27  C20   106.70  3.000
 5BC  C31   C28  O30   124.71  3.000
 5BC  C31   C28  O29   110.59  3.000
 5BC  O30   C28  O29   124.70  3.000
 5BC  HO29  O29  C28   109.97  3.000
 5BC  H31A  C31  H31   105.61  3.000
 5BC  H31A  C31  C28   109.56  3.000
 5BC  H31   C31  C28   108.81  3.000
 5BC  H31A  C31  N26   110.60  3.000
 5BC  H31   C31  N26   109.68  3.000
 5BC  C28   C31  N26   112.36  3.000
 5BC  C33   O32  C19   119.04  3.000
 5BC  H33A  C33  H33   107.31  3.000
 5BC  H33A  C33  C34   110.16  3.000
 5BC  H33   C33  C34   110.17  3.000
 5BC  H33A  C33  O32   110.81  3.000
 5BC  H33   C33  O32   110.66  3.000
 5BC  C34   C33  O32   107.74  3.000
 5BC  H34A  C34  H34   107.80  3.000
 5BC  H34A  C34  C35   109.42  3.000
 5BC  H34   C34  C35   109.65  3.000
 5BC  H34A  C34  C33   109.60  3.000
 5BC  H34   C34  C33   109.66  3.000
 5BC  C35   C34  C33   110.65  3.000
 5BC  H35A  C35  H35   107.50  3.000
 5BC  H35A  C35  O36   110.47  3.000
 5BC  H35   C35  O36   110.31  3.000
 5BC  H35A  C35  C34   110.46  3.000
 5BC  H35   C35  C34   110.39  3.000
 5BC  O36   C35  C34   107.73  3.000
 5BC  C35   O36  C14   119.64  3.000
 5BC  H39A  C39  H39   106.18  3.000
 5BC  H39A  C39  C40   109.30  3.000
 5BC  H39   C39  C40   108.92  3.000
 5BC  H39A  C39  C15   110.84  3.000
 5BC  H39   C39  C15   108.65  3.000
 5BC  C40   C39  C15   112.71  3.000
 5BC  H40A  C40  H40   106.34  3.000
 5BC  H40A  C40  C41   109.82  3.000
 5BC  H40   C40  C41   109.74  3.000
 5BC  H40A  C40  C39   108.99  3.000
 5BC  H40   C40  C39   109.47  3.000
 5BC  C41   C40  C39   112.31  3.000
 5BC  H41B  C41  H41A  107.48  3.000
 5BC  H41B  C41  H41   107.56  3.000
 5BC  H41A  C41  H41   107.57  3.000
 5BC  H41B  C41  C40   111.33  3.000
 5BC  H41A  C41  C40   111.36  3.000
 5BC  H41   C41  C40   111.35  3.000
 5BC  O38   C37  C13   120.92  3.000
 5BC  O38   C37  C7    119.87  3.000
 5BC  C13   C37  C7    119.21  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  CONST_74  HO29  O29  C28  O30     0.00   0.0  0
 5BC  Var_01    C16   C13  C37  C7    155.96  30.0  2
 5BC  Var_02    C13   C37  C7   C8    147.03  30.0  2
 5BC  Var_03    C40   C39  C15  C14    78.11  30.0  2
 5BC  Var_04    C28   C31  N26  C21    77.72  30.0  2
 5BC  Var_05    C34   C35  O36  C14   177.80  30.0  2
 5BC  Var_06    C41   C40  C39  C15   178.09  30.0  3
 5BC  Var_07    C34   C33  O32  C19   179.30  30.0  3
 5BC  Var_08    O29   C28  C31  N26  -175.79  30.0  3
 5BC  Var_09    C35   C34  C33  O32   179.50  30.0  3
 5BC  Var_10    O36   C35  C34  C33  -179.44  30.0  3
 5BC  Var_11    H41   C41  C40  C39   179.33  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
 5BC  plan-6  HO29  0.020

