# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:47:32 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
#
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
 FEX  FEX  'methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}propanoate'  ligand  75  37  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FEX
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
 FEX  C26   C  CH3   0  -0.424   5.2809  -2.9733   6.2397
 FEX  O2    O  O2    0  -0.452   4.8242  -2.1146   5.1955
 FEX  C25   C  C     0   0.603   3.6967  -1.4422   5.3956
 FEX  O3    O  O     0  -0.452   3.0546  -1.5113   6.4137
 FEX  C24   C  CH2   0  -0.581   3.3406  -0.6119   4.1940
 FEX  C23   C  CH2   0  -0.510   2.0701   0.2180   4.3631
 FEX  C21   C  CR6   0   0.132   1.7226   0.8546   3.0463
 FEX  C20   C  CR16  0  -0.318   2.2615   2.0792   2.6695
 FEX  C19   C  CR16  0  -0.246   2.0377   2.5798   1.3933
 FEX  C18   C  CR16  0  -0.282   1.2942   1.8590   0.4730
 FEX  C17   C  CR6   0   0.347   0.7335   0.6426   0.8465
 FEX  C22   C  CR16  0  -0.329   0.9342   0.1619   2.1328
 FEX  N2    N  NT    0  -0.573   0.0330  -0.1572  -0.0987
 FEX  C15   C  CH2   0  -0.386   0.4170  -1.5688  -0.1681
 FEX  C12   C  CR6   0   0.090   1.9023  -1.7701  -0.0318
 FEX  C13   C  CR16  0  -0.253   2.8064  -1.0875  -0.8400
 FEX  C14   C  CR16  0  -0.307   4.1706  -1.2532  -0.6719
 FEX  C9    C  CR6   0   0.092   4.6822  -2.1151   0.3038
 FEX  C10   C  CR16  0  -0.311   3.7682  -2.8243   1.0833
 FEX  C11   C  CR16  0  -0.295   2.4027  -2.6470   0.9214
 FEX  C6    C  CR6   0   0.049   6.1321  -2.2611   0.5153
 FEX  C7    C  CR16  0  -0.299   7.0419  -2.2012  -0.5413
 FEX  C8    C  CR16  0  -0.346   8.4032  -2.3425  -0.3469
 FEX  C1    C  CR6   0   0.386   8.9377  -2.5510   0.9399
 FEX  C4    C  CR16  0  -0.346   8.0208  -2.6041   2.0083
 FEX  C5    C  CR16  0  -0.302   6.6633  -2.4617   1.7909
 FEX  N1    N  NT    0  -0.503  10.2791  -2.6918   1.1418
 FEX  C2    C  CH3   0  -0.537  11.1866  -2.6507   0.0208
 FEX  C3    C  CH3   0  -0.537  10.7846  -2.9713   2.4640
 FEX  C16   C  C     0   0.581  -1.0840   0.3609  -0.6996
 FEX  O1    O  O     0  -0.478  -1.4449   1.5019  -0.4625
 FEX  C27   C  CR16  0  -0.421  -1.8870  -0.5296  -1.6326
 FEX  C28   C  C     0  -0.433  -2.7951  -1.4546  -0.8045
 FEX  C29   C  C     0  -0.430  -3.6440  -2.3458  -1.7055
 FEX  C30   C  C     0  -0.430  -4.4589  -1.5236  -2.6958
 FEX  C31   C  C     0  -0.440  -3.5577  -0.6044  -3.5130
 FEX  C32   C  C     0  -0.407  -2.7201   0.2982  -2.6110
 FEX  H261  H  HCH3  0   0.250   6.2153  -3.4004   5.8878
 FEX  H262  H  HCH3  0   0.239   4.5698  -3.7759   6.4343
 FEX  H263  H  HCH3  0   0.239   5.4619  -2.4221   7.1621
 FEX  H241  H  HCH2  0   0.282   4.1889   0.0365   3.9567
 FEX  H242  H  HCH2  0   0.295   3.2402  -1.2818   3.3340
 FEX  H231  H  HCH2  0   0.254   2.2182   0.9780   5.1325
 FEX  H232  H  HCH2  0   0.252   1.2504  -0.4201   4.6975
 FEX  H20   H  HCR6  0   0.247   2.8749   2.6363   3.3679
 FEX  H19   H  HCR6  0   0.253   2.4670   3.5307   1.1048
 FEX  H18   H  HCR6  0   0.256   1.1700   2.2320  -0.5343
 FEX  H22   H  HCR6  0   0.252   0.4961  -0.7852   2.4264
 FEX  H151  H  HCH2  0   0.288   0.0912  -1.9793  -1.1223
 FEX  H152  H  HCH2  0   0.262  -0.0948  -2.1472   0.6064
 FEX  H13   H  HCR6  0   0.246   2.4449  -0.3950  -1.5911
 FEX  H14   H  HCR6  0   0.247   4.8497  -0.6794  -1.2905
 FEX  H10   H  HCR6  0   0.250   4.1230  -3.5261   1.8283
 FEX  H11   H  HCR6  0   0.255   1.7194  -3.1955   1.5598
 FEX  H7    H  HCR6  0   0.246   6.6832  -2.0608  -1.5542
 FEX  H8    H  HCR6  0   0.266   9.0510  -2.3008  -1.2113
 FEX  H4    H  HCR6  0   0.263   8.3646  -2.7487   3.0231
 FEX  H5    H  HCR6  0   0.243   6.0042  -2.4800   2.6512
 FEX  H21   H  HCH3  0   0.257  12.2047  -2.7739   0.3787
 FEX  H22A  H  HCH3  0   0.234  11.1390  -1.6965  -0.5116
 FEX  H23   H  HCH3  0   0.232  10.9908  -3.4464  -0.7045
 FEX  H31A  H  HCH3  0   0.232  10.3809  -3.9018   2.8750
 FEX  H32A  H  HCH3  0   0.234  10.5573  -2.1689   3.1716
 FEX  H33   H  HCH3  0   0.257  11.8654  -3.0719   2.4226
 FEX  H28   H  H     0   0.228  -3.4470  -0.8388  -0.1759
 FEX  H29   H  H     0   0.233  -4.3005  -2.9662  -1.0913
 FEX  H30   H  H     0   0.211  -5.1917  -0.9197  -2.1492
 FEX  H31   H  H     0   0.211  -2.8969  -1.2088  -4.1440
 FEX  H32   H  H     0   0.235  -2.0662   0.9295  -3.2171
 FEX  HC1   H  HCR6  0   0.256  -1.2110  -1.1537  -2.2266
 FEX  HC2   H  H     0   0.219  -3.3834   0.9687  -2.0584
 FEX  HC3   H  H     0   0.231  -4.1556   0.0093  -4.1907
 FEX  HC4   H  H     0   0.230  -5.0284  -2.1822  -3.3557
 FEX  HC5   H  H     0   0.215  -2.9879  -3.0319  -2.2523
 FEX  HC6   H  H     0   0.251  -2.2067  -2.0764  -0.1269

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
 FEX  C26  O2    single    1.427  0.020  1.427
 FEX  C26  H261  single    0.970  0.020  1.090
 FEX  C26  H262  single    0.970  0.020  1.090
 FEX  C26  H263  single    0.970  0.020  1.090
 FEX  O2   C25   single    1.328  0.020  1.328
 FEX  C25  O3    double    1.206  0.020  1.206
 FEX  C25  C24   single    1.503  0.020  1.503
 FEX  C24  C23   single    1.527  0.020  1.527
 FEX  C24  H241  single    0.970  0.020  1.090
 FEX  C24  H242  single    0.970  0.020  1.090
 FEX  C23  C21   single    1.503  0.020  1.503
 FEX  C23  H231  single    0.970  0.020  1.090
 FEX  C23  H232  single    0.970  0.020  1.090
 FEX  C21  C20   aromatic  1.390  0.020  1.390
 FEX  C21  C22   aromatic  1.391  0.020  1.391
 FEX  C20  C19   aromatic  1.389  0.020  1.389
 FEX  C20  H20   single    0.930  0.020  1.080
 FEX  C19  C18   aromatic  1.385  0.020  1.385
 FEX  C19  H19   single    0.930  0.020  1.080
 FEX  C18  C17   aromatic  1.390  0.020  1.390
 FEX  C18  H18   single    0.930  0.020  1.080
 FEX  C17  C22   aromatic  1.388  0.020  1.388
 FEX  C17  N2    single    1.423  0.020  1.423
 FEX  C22  H22   single    0.930  0.020  1.080
 FEX  N2   C15   single    1.465  0.020  1.465
 FEX  N2   C16   single    1.370  0.020  1.370
 FEX  C15  C12   single    1.505  0.020  1.505
 FEX  C15  H151  single    0.970  0.020  1.090
 FEX  C15  H152  single    0.970  0.020  1.090
 FEX  C12  C13   aromatic  1.392  0.020  1.392
 FEX  C12  C11   aromatic  1.389  0.020  1.389
 FEX  C13  C14   aromatic  1.384  0.020  1.384
 FEX  C13  H13   single    0.930  0.020  1.080
 FEX  C14  C9    aromatic  1.399  0.020  1.399
 FEX  C14  H14   single    0.930  0.020  1.080
 FEX  C9   C10   aromatic  1.395  0.020  1.395
 FEX  C9   C6    single    1.472  0.020  1.472
 FEX  C10  C11   aromatic  1.386  0.020  1.386
 FEX  C10  H10   single    0.930  0.020  1.080
 FEX  C11  H11   single    0.930  0.020  1.080
 FEX  C6   C7    aromatic  1.396  0.020  1.396
 FEX  C6   C5    aromatic  1.396  0.020  1.396
 FEX  C7   C8    aromatic  1.382  0.020  1.382
 FEX  C7   H7    single    0.930  0.020  1.080
 FEX  C8   C1    aromatic  1.409  0.020  1.409
 FEX  C8   H8    single    0.930  0.020  1.080
 FEX  C1   C4    aromatic  1.409  0.020  1.409
 FEX  C1   N1    single    1.364  0.020  1.364
 FEX  C4   C5    aromatic  1.382  0.020  1.382
 FEX  C4   H4    single    0.930  0.020  1.080
 FEX  C5   H5    single    0.930  0.020  1.080
 FEX  N1   C2    single    1.443  0.020  1.443
 FEX  N1   C3    single    1.443  0.020  1.443
 FEX  C2   H21   single    0.970  0.020  1.090
 FEX  C2   H22A  single    0.970  0.020  1.090
 FEX  C2   H23   single    0.970  0.020  1.090
 FEX  C3   H31A  single    0.970  0.020  1.090
 FEX  C3   H32A  single    0.970  0.020  1.090
 FEX  C3   H33   single    0.970  0.020  1.090
 FEX  C16  O1    double    1.220  0.020  1.220
 FEX  C16  C27   single    1.519  0.020  1.519
 FEX  C27  C28   aromatic  1.538  0.020  1.538
 FEX  C27  C32   aromatic  1.529  0.020  1.529
 FEX  C28  C29   aromatic  1.525  0.020  1.525
 FEX  C28  H28   single    0.970  0.020  1.090
 FEX  C29  C30   aromatic  1.523  0.020  1.523
 FEX  C29  H29   single    0.970  0.020  1.090
 FEX  C30  C31   aromatic  1.525  0.020  1.525
 FEX  C30  H30   single    0.970  0.020  1.090
 FEX  C31  C32   aromatic  1.526  0.020  1.526
 FEX  C31  H31   single    0.970  0.020  1.090
 FEX  C32  H32   single    0.970  0.020  1.090
 FEX  HC1  C27   single    0.970  0.020  1.090
 FEX  HC2  C32   single    0.970  0.020  1.090
 FEX  HC3  C31   single    0.970  0.020  1.090
 FEX  HC4  C30   single    0.970  0.020  1.090
 FEX  HC5  C29   single    0.970  0.020  1.090
 FEX  HC6  C28   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
 FEX  H263  C26  H262  109.26  3.000
 FEX  H263  C26  H261  109.28  3.000
 FEX  H262  C26  H261  109.24  3.000
 FEX  H263  C26  O2    111.61  3.000
 FEX  H262  C26  O2    111.41  3.000
 FEX  H261  C26  O2    105.96  3.000
 FEX  C25   O2   C26   117.78  3.000
 FEX  C24   C25  O3    125.49  3.000
 FEX  C24   C25  O2    111.12  3.000
 FEX  O3    C25  O2    123.40  3.000
 FEX  H242  C24  H241  105.28  3.000
 FEX  H242  C24  C23   110.08  3.000
 FEX  H241  C24  C23   110.31  3.000
 FEX  H242  C24  C25   108.16  3.000
 FEX  H241  C24  C25   108.48  3.000
 FEX  C23   C24  C25   114.13  3.000
 FEX  H232  C23  H231  107.04  3.000
 FEX  H232  C23  C21   110.02  3.000
 FEX  H231  C23  C21   110.73  3.000
 FEX  H232  C23  C24   109.94  3.000
 FEX  H231  C23  C24   110.10  3.000
 FEX  C21   C23  C24   109.00  3.000
 FEX  C22   C21  C20   118.71  3.000
 FEX  C22   C21  C23   119.69  3.000
 FEX  C20   C21  C23   121.39  3.000
 FEX  H20   C20  C19   119.86  3.000
 FEX  H20   C20  C21   119.85  3.000
 FEX  C19   C20  C21   120.27  3.000
 FEX  H19   C19  C18   119.53  3.000
 FEX  H19   C19  C20   119.84  3.000
 FEX  C18   C19  C20   120.61  3.000
 FEX  H18   C18  C17   120.38  3.000
 FEX  H18   C18  C19   120.06  3.000
 FEX  C17   C18  C19   119.54  3.000
 FEX  N2    C17  C22   119.49  3.000
 FEX  N2    C17  C18   120.78  3.000
 FEX  C22   C17  C18   119.59  3.000
 FEX  H22   C22  C17   119.69  3.000
 FEX  H22   C22  C21   119.09  3.000
 FEX  C17   C22  C21   121.20  3.000
 FEX  C16   N2   C15   123.88  3.000
 FEX  C16   N2   C17   118.70  3.000
 FEX  C15   N2   C17   116.37  3.000
 FEX  H152  C15  H151  106.33  3.000
 FEX  H152  C15  C12   109.08  3.000
 FEX  H151  C15  C12   108.92  3.000
 FEX  H152  C15  N2    110.70  3.000
 FEX  H151  C15  N2    109.06  3.000
 FEX  C12   C15  N2    112.55  3.000
 FEX  C11   C12  C13   118.31  3.000
 FEX  C11   C12  C15   120.15  3.000
 FEX  C13   C12  C15   121.54  3.000
 FEX  H13   C13  C14   119.30  3.000
 FEX  H13   C13  C12   119.94  3.000
 FEX  C14   C13  C12   120.73  3.000
 FEX  H14   C14  C9    119.70  3.000
 FEX  H14   C14  C13   119.01  3.000
 FEX  C9    C14  C13   121.26  3.000
 FEX  C6    C9   C10   120.96  3.000
 FEX  C6    C9   C14   121.43  3.000
 FEX  C10   C9   C14   117.61  3.000
 FEX  H10   C10  C11   119.06  3.000
 FEX  H10   C10  C9    119.94  3.000
 FEX  C11   C10  C9    121.00  3.000
 FEX  H11   C11  C10   119.16  3.000
 FEX  H11   C11  C12   119.77  3.000
 FEX  C10   C11  C12   121.06  3.000
 FEX  C5    C6   C7    116.73  3.000
 FEX  C5    C6   C9    121.34  3.000
 FEX  C7    C6   C9    121.93  3.000
 FEX  H7    C7   C8    118.07  3.000
 FEX  H7    C7   C6    119.83  3.000
 FEX  C8    C7   C6    122.08  3.000
 FEX  H8    C8   C1    120.57  3.000
 FEX  H8    C8   C7    118.28  3.000
 FEX  C1    C8   C7    121.14  3.000
 FEX  N1    C1   C4    121.60  3.000
 FEX  N1    C1   C8    121.58  3.000
 FEX  C4    C1   C8    116.82  3.000
 FEX  H4    C4   C5    118.28  3.000
 FEX  H4    C4   C1    120.65  3.000
 FEX  C5    C4   C1    121.07  3.000
 FEX  H5    C5   C4    118.08  3.000
 FEX  H5    C5   C6    119.75  3.000
 FEX  C4    C5   C6    122.15  3.000
 FEX  C3    N1   C2    119.81  3.000
 FEX  C3    N1   C1    120.02  3.000
 FEX  C2    N1   C1    120.04  3.000
 FEX  H23   C2   H22A  107.69  3.000
 FEX  H23   C2   H21   107.67  3.000
 FEX  H22A  C2   H21   107.46  3.000
 FEX  H23   C2   N1    112.44  3.000
 FEX  H22A  C2   N1    112.07  3.000
 FEX  H21   C2   N1    109.29  3.000
 FEX  H33   C3   H32A  107.42  3.000
 FEX  H33   C3   H31A  107.61  3.000
 FEX  H32A  C3   H31A  107.71  3.000
 FEX  H33   C3   N1    109.37  3.000
 FEX  H32A  C3   N1    112.21  3.000
 FEX  H31A  C3   N1    112.31  3.000
 FEX  C27   C16  O1    120.74  3.000
 FEX  C27   C16  N2    118.59  3.000
 FEX  O1    C16  N2    120.64  3.000
 FEX  HC1   C27  C32   107.33  3.000
 FEX  HC1   C27  C28   108.28  3.000
 FEX  C32   C27  C28   110.39  3.000
 FEX  HC1   C27  C16   109.93  3.000
 FEX  C32   C27  C16   111.33  3.000
 FEX  C28   C27  C16   109.51  3.000
 FEX  HC6   C28  H28   106.55  3.000
 FEX  HC6   C28  C29   109.50  3.000
 FEX  H28   C28  C29   109.65  3.000
 FEX  HC6   C28  C27   111.01  3.000
 FEX  H28   C28  C27   108.80  3.000
 FEX  C29   C28  C27   111.22  3.000
 FEX  HC5   C29  H29   106.55  3.000
 FEX  HC5   C29  C30   109.51  3.000
 FEX  H29   C29  C30   110.52  3.000
 FEX  HC5   C29  C28   109.11  3.000
 FEX  H29   C29  C28   109.52  3.000
 FEX  C30   C29  C28   111.49  3.000
 FEX  HC4   C30  H30   106.56  3.000
 FEX  HC4   C30  C31   110.35  3.000
 FEX  H30   C30  C31   109.30  3.000
 FEX  HC4   C30  C29   110.25  3.000
 FEX  H30   C30  C29   109.32  3.000
 FEX  C31   C30  C29   110.95  3.000
 FEX  HC3   C31  H31   106.43  3.000
 FEX  HC3   C31  C32   109.55  3.000
 FEX  H31   C31  C32   109.60  3.000
 FEX  HC3   C31  C30   110.35  3.000
 FEX  H31   C31  C30   109.43  3.000
 FEX  C32   C31  C30   111.35  3.000
 FEX  HC2   C32  H32   106.81  3.000
 FEX  HC2   C32  C31   109.17  3.000
 FEX  H32   C32  C31   110.02  3.000
 FEX  HC2   C32  C27   109.84  3.000
 FEX  H32   C32  C27   109.99  3.000
 FEX  C31   C32  C27   110.92  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
 FEX  CONST_01  C18   C19  C20  C21     0.00   0.0  0
 FEX  CONST_02  C18   C17  C22  C21     0.00   0.0  0
 FEX  CONST_03  C17   C22  C21  C20     0.00   0.0  0
 FEX  CONST_04  C17   C18  C19  C20     0.00   0.0  0
 FEX  CONST_05  C22   C21  C20  C19     0.00   0.0  0
 FEX  CONST_06  C22   C17  C18  C19     0.00   0.0  0
 FEX  CONST_07  C9    C14  C13  C12     0.00   0.0  0
 FEX  CONST_08  C9    C10  C11  C12     0.00   0.0  0
 FEX  CONST_09  C10   C11  C12  C13     0.00   0.0  0
 FEX  CONST_10  C10   C9   C14  C13     0.00   0.0  0
 FEX  CONST_11  C6    C9   C14  C13   180.00   0.0  0
 FEX  CONST_12  C11   C12  C13  C14     0.00   0.0  0
 FEX  CONST_13  C11   C10  C9   C14     0.00   0.0  0
 FEX  CONST_16  C8    C7   C6   C9    180.00   0.0  0
 FEX  CONST_17  C4    C5   C6   C9    180.00   0.0  0
 FEX  CONST_20  C6    C9   C10  C11   180.00   0.0  0
 FEX  CONST_21  C1    C8   C7   C6      0.00   0.0  0
 FEX  CONST_22  C1    C4   C5   C6      0.00   0.0  0
 FEX  CONST_23  C4    C5   C6   C7      0.00   0.0  0
 FEX  CONST_24  C4    C1   C8   C7      0.00   0.0  0
 FEX  CONST_25  C5    C6   C7   C8      0.00   0.0  0
 FEX  CONST_26  C5    C4   C1   C8      0.00   0.0  0
 FEX  CONST_33  C19   C20  C21  C23   180.00   0.0  0
 FEX  CONST_34  C17   C22  C21  C23   180.00   0.0  0
 FEX  CONST_35  N2    C17  C22  C21   180.00   0.0  0
 FEX  CONST_36  N2    C17  C18  C19   180.00   0.0  0
 FEX  CONST_37  C14   C13  C12  C15   180.00   0.0  0
 FEX  CONST_38  C10   C11  C12  C15   180.00   0.0  0
 FEX  CONST_39  N1    C1   C8   C7    180.00   0.0  0
 FEX  CONST_40  N1    C1   C4   C5    180.00   0.0  0
 FEX  CONST_41  H19   C19  C20  C21   180.00   0.0  0
 FEX  CONST_42  H22   C22  C21  C20   180.00   0.0  0
 FEX  CONST_43  H18   C18  C19  C20   180.00   0.0  0
 FEX  CONST_44  H20   C20  C19  C18   180.00   0.0  0
 FEX  CONST_45  H14   C14  C13  C12   180.00   0.0  0
 FEX  CONST_46  H10   C10  C11  C12   180.00   0.0  0
 FEX  CONST_47  H11   C11  C12  C13   180.00   0.0  0
 FEX  CONST_48  H13   C13  C14  C9    180.00   0.0  0
 FEX  CONST_49  H7    C7   C6   C9      0.00   0.0  0
 FEX  CONST_50  H5    C5   C6   C9      0.00   0.0  0
 FEX  CONST_51  H8    C8   C7   C6    180.00   0.0  0
 FEX  CONST_52  H4    C4   C5   C6    180.00   0.0  0
 FEX  CONST_53  C27   C16  N2   C17   180.00   0.0  0
 FEX  CONST_58  C2    N1   C1   C8      0.00   0.0  0
 FEX  CONST_59  C3    N1   C1   C8    180.00   0.0  0
 FEX  CONST_60  C2    N1   C1   C4    180.00   0.0  0
 FEX  CONST_61  C3    N1   C1   C4      0.00   0.0  0
 FEX  CONST_62  O1    C16  N2   C17     0.00   0.0  0
 FEX  CONST_63  C27   C16  N2   C15     0.00   0.0  0
 FEX  CONST_64  O1    C16  N2   C15   180.00   0.0  0
 FEX  Var_01    C20   C21  C23  C24   -86.92  30.0  2
 FEX  Var_02    C12   C15  N2   C17   -39.20  30.0  3
 FEX  Var_03    C13   C12  C15  N2    -52.85  30.0  2
 FEX  Var_04    C28   C27  C16  N2     80.12  30.0  2
 FEX  Var_05    C21   C23  C24  C25  -172.57  30.0  3
 FEX  Var_06    H21   C2   N1   C1    179.67  30.0  3
 FEX  Var_07    H31A  C3   N1   C1     59.28  30.0  3
 FEX  Var_08    O3    C25  O2   C26     0.82  30.0  3
 FEX  Var_09    C23   C24  C25  O2   -178.59  30.0  3
 FEX  Var_10    H261  C26  O2   C25  -178.62  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FEX  chir_01  C27  C16  C28  C32  both

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
 FEX  plan-1  C23  0.020
 FEX  plan-1  C21  0.020
 FEX  plan-1  C20  0.020
 FEX  plan-1  C19  0.020
 FEX  plan-1  C18  0.020
 FEX  plan-1  C17  0.020
 FEX  plan-1  C22  0.020
 FEX  plan-1  N2   0.020
 FEX  plan-1  H20  0.020
 FEX  plan-1  H19  0.020
 FEX  plan-1  H18  0.020
 FEX  plan-1  H22  0.020
 FEX  plan-2  C15  0.020
 FEX  plan-2  C12  0.020
 FEX  plan-2  C13  0.020
 FEX  plan-2  C14  0.020
 FEX  plan-2  C9   0.020
 FEX  plan-2  C10  0.020
 FEX  plan-2  C11  0.020
 FEX  plan-2  C6   0.020
 FEX  plan-2  H13  0.020
 FEX  plan-2  H14  0.020
 FEX  plan-2  H10  0.020
 FEX  plan-2  H11  0.020
 FEX  plan-3  C9   0.020
 FEX  plan-3  C6   0.020
 FEX  plan-3  C7   0.020
 FEX  plan-3  C8   0.020
 FEX  plan-3  C1   0.020
 FEX  plan-3  C4   0.020
 FEX  plan-3  C5   0.020
 FEX  plan-3  N1   0.020
 FEX  plan-3  H7   0.020
 FEX  plan-3  H8   0.020
 FEX  plan-3  H4   0.020
 FEX  plan-3  H5   0.020
 FEX  plan-4  C17  0.020
 FEX  plan-4  N2   0.020
 FEX  plan-4  C15  0.020
 FEX  plan-4  C16  0.020
 FEX  plan-4  O1   0.020
 FEX  plan-4  C27  0.020
 FEX  plan-5  C1   0.020
 FEX  plan-5  N1   0.020
 FEX  plan-5  C2   0.020
 FEX  plan-5  C3   0.020
 FEX  plan-6  O2   0.020
 FEX  plan-6  C25  0.020
 FEX  plan-6  O3   0.020
 FEX  plan-6  C24  0.020

