# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:56:16 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c2ccccc2)/c3ccc(O)cc3
#
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
 TXF  TXF  4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol  ligand  62  31  .  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_TXF
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
 TXF  O29   O  OH1   0  -0.632   3.3364   5.2992   0.2794
 TXF  C26   C  CR6   0   0.338   2.8439   4.0449   0.3261
 TXF  C25   C  CR16  0  -0.325   1.7972   3.7209  -0.5344
 TXF  C24   C  CR16  0  -0.278   1.2591   2.4458  -0.5170
 TXF  C27   C  CR16  0  -0.370   3.3310   3.0761   1.1998
 TXF  C28   C  CR16  0  -0.269   2.7870   1.8020   1.1967
 TXF  C23   C  CR6   0   0.008   1.7514   1.4531   0.3318
 TXF  C11   C  C     0   0.039   1.1518   0.0971   0.3269
 TXF  C12   C  C     0   0.080   1.8941  -1.0287   0.3196
 TXF  C17   C  CR6   0   0.033   3.3645  -0.9930   0.1216
 TXF  C22   C  CR16  0  -0.304   4.2278  -1.6192   1.0207
 TXF  C21   C  CR16  0  -0.240   5.6012  -1.6004   0.8208
 TXF  C20   C  CR16  0  -0.272   6.1362  -0.9700  -0.2946
 TXF  C19   C  CR16  0  -0.239   5.2850  -0.3605  -1.2078
 TXF  C18   C  CR16  0  -0.269   3.9142  -0.3725  -1.0007
 TXF  C13   C  CH2   0  -0.534   1.3201  -2.4109   0.4803
 TXF  C14   C  CH2   0  -0.453   1.4978  -3.2781  -0.7661
 TXF  C15   C  CH2   0  -0.139   0.8645  -4.6425  -0.5821
 TXF  O16   O  OH1   0  -0.675   1.0646  -5.4072  -1.7515
 TXF  C8    C  CR6   0  -0.002  -0.3306   0.0772   0.3560
 TXF  C7    C  CR16  0  -0.272  -1.0277   0.7755   1.3468
 TXF  C6    C  CR16  0  -0.336  -2.4075   0.7790   1.3901
 TXF  C9    C  CR16  0  -0.279  -1.0799  -0.5899  -0.6064
 TXF  C10   C  CR16  0  -0.374  -2.4701  -0.5939  -0.5833
 TXF  C5    C  CR6   0   0.377  -3.1463   0.0905   0.4230
 TXF  O4    O  O2    0  -0.465  -4.4848   0.1528   0.5393
 TXF  C3    C  CH2   0  -0.209  -5.2861  -0.5531  -0.3912
 TXF  C2    C  CH2   0  -0.294  -6.7393  -0.3578  -0.0190
 TXF  N1    N  NT    0  -0.400  -7.1802   1.0212  -0.0524
 TXF  C31   C  CH3   0  -0.527  -7.2191   1.5641  -1.3926
 TXF  C30   C  CH3   0  -0.520  -8.4640   1.1685   0.5988
 TXF  H29   H  HOH1  0   0.474   4.0515   5.4028   0.9168
 TXF  H25   H  HCR6  0   0.260   1.4048   4.4690  -1.2121
 TXF  H24   H  HCR6  0   0.247   0.4407   2.2190  -1.1898
 TXF  H27   H  HCR6  0   0.266   4.1335   3.3137   1.8893
 TXF  H28   H  HCR6  0   0.252   3.1797   1.0694   1.8897
 TXF  H22   H  HCR6  0   0.248   3.8290  -2.1111   1.8998
 TXF  H21   H  HCR6  0   0.252   6.2537  -2.0798   1.5395
 TXF  H20   H  HCR6  0   0.252   7.2067  -0.9588  -0.4550
 TXF  H19   H  HCR6  0   0.252   5.6900   0.1241  -2.0871
 TXF  H18   H  HCR6  0   0.245   3.2602   0.1061  -1.7190
 TXF  H131  H  HCH2  0   0.246   1.8228  -2.9027   1.3208
 TXF  H132  H  HCH2  0   0.249   0.2643  -2.3617   0.7482
 TXF  H141  H  HCH2  0   0.228   1.0487  -2.7769  -1.6286
 TXF  H142  H  HCH2  0   0.233   2.5623  -3.3941  -0.9878
 TXF  H151  H  HCH2  0   0.188   1.3080  -5.1309   0.2969
 TXF  H152  H  HCH2  0   0.190  -0.2048  -4.5172  -0.3637
 TXF  H16   H  HOH1  0   0.453   0.6185  -6.2509  -1.6363
 TXF  H7    H  HCR6  0   0.248  -0.4769   1.3177   2.1059
 TXF  H6    H  HCR6  0   0.259  -2.9282   1.3139   2.1748
 TXF  H9    H  HCR6  0   0.255  -0.5759  -1.1115  -1.4107
 TXF  H10   H  HCR6  0   0.277  -2.9992  -1.1277  -1.3608
 TXF  H31   H  HCH2  0   0.237  -5.0606  -1.6249  -0.3630
 TXF  H32   H  HCH2  0   0.228  -5.0844  -0.2087  -1.4109
 TXF  H21A  H  HCH2  0   0.242  -6.8914  -0.7421   0.9931
 TXF  H22A  H  HCH2  0   0.204  -7.3346  -1.0040  -0.6877
 TXF  H311  H  HCH3  0   0.236  -6.2295   1.5611  -1.8503
 TXF  H312  H  HCH3  0   0.192  -7.9000   1.0148  -2.0628
 TXF  H313  H  HCH3  0   0.235  -7.5529   2.6018  -1.3576
 TXF  H301  H  HCH3  0   0.191  -9.2753   0.6152   0.0995
 TXF  H302  H  HCH3  0   0.233  -8.4059   0.8158   1.6296
 TXF  H303  H  HCH3  0   0.233  -8.7499   2.2212   0.6215

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
 TXF  O29  C26   single    1.348  0.020  1.348
 TXF  O29  H29   single    0.850  0.020  0.980
 TXF  C26  C25   aromatic  1.393  0.020  1.393
 TXF  C26  C27   aromatic  1.393  0.020  1.393
 TXF  C25  C24   aromatic  1.384  0.020  1.384
 TXF  C25  H25   single    0.930  0.020  1.080
 TXF  C24  C23   aromatic  1.396  0.020  1.396
 TXF  C24  H24   single    0.930  0.020  1.080
 TXF  C27  C28   aromatic  1.385  0.020  1.385
 TXF  C27  H27   single    0.930  0.020  1.080
 TXF  C28  C23   aromatic  1.394  0.020  1.394
 TXF  C28  H28   single    0.930  0.020  1.080
 TXF  C23  C11   single    1.483  0.020  1.483
 TXF  C11  C12   double    1.348  0.020  1.348
 TXF  C11  C8    single    1.483  0.020  1.483
 TXF  C12  C17   single    1.484  0.020  1.484
 TXF  C12  C13   single    1.505  0.020  1.505
 TXF  C17  C22   aromatic  1.395  0.020  1.395
 TXF  C17  C18   aromatic  1.395  0.020  1.395
 TXF  C22  C21   aromatic  1.388  0.020  1.388
 TXF  C22  H22   single    0.930  0.020  1.080
 TXF  C21  C20   aromatic  1.388  0.020  1.388
 TXF  C21  H21   single    0.930  0.020  1.080
 TXF  C20  C19   aromatic  1.389  0.020  1.389
 TXF  C20  H20   single    0.930  0.020  1.080
 TXF  C19  C18   aromatic  1.386  0.020  1.386
 TXF  C19  H19   single    0.930  0.020  1.080
 TXF  C18  H18   single    0.930  0.020  1.080
 TXF  C13  C14   single    1.529  0.020  1.529
 TXF  C13  H131  single    0.970  0.020  1.090
 TXF  C13  H132  single    0.970  0.020  1.090
 TXF  C14  C15   single    1.515  0.020  1.515
 TXF  C14  H141  single    0.970  0.020  1.090
 TXF  C14  H142  single    0.970  0.020  1.090
 TXF  C15  O16   single    1.411  0.020  1.411
 TXF  C15  H151  single    0.970  0.020  1.090
 TXF  C15  H152  single    0.970  0.020  1.090
 TXF  O16  H16   single    0.850  0.020  0.980
 TXF  C8   C7    aromatic  1.398  0.020  1.398
 TXF  C8   C9    aromatic  1.390  0.020  1.390
 TXF  C7   C6    aromatic  1.380  0.020  1.380
 TXF  C7   H7    single    0.930  0.020  1.080
 TXF  C6   C5    aromatic  1.398  0.020  1.398
 TXF  C6   H6    single    0.930  0.020  1.080
 TXF  C9   C10   aromatic  1.390  0.020  1.390
 TXF  C9   H9    single    0.930  0.020  1.080
 TXF  C10  C5    aromatic  1.392  0.020  1.392
 TXF  C10  H10   single    0.930  0.020  1.080
 TXF  C5   O4    single    1.345  0.020  1.345
 TXF  O4   C3    single    1.416  0.020  1.416
 TXF  C3   C2    single    1.513  0.020  1.513
 TXF  C3   H31   single    0.970  0.020  1.090
 TXF  C3   H32   single    0.970  0.020  1.090
 TXF  C2   N1    single    1.448  0.020  1.448
 TXF  C2   H21A  single    0.970  0.020  1.090
 TXF  C2   H22A  single    0.970  0.020  1.090
 TXF  N1   C31   single    1.446  0.020  1.446
 TXF  N1   C30   single    1.447  0.020  1.447
 TXF  C31  H311  single    0.970  0.020  1.090
 TXF  C31  H312  single    0.970  0.020  1.090
 TXF  C31  H313  single    0.970  0.020  1.090
 TXF  C30  H301  single    0.970  0.020  1.090
 TXF  C30  H302  single    0.970  0.020  1.090
 TXF  C30  H303  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
 TXF  H29   O29  C26   110.38  3.000
 TXF  C27   C26  C25   119.24  3.000
 TXF  C27   C26  O29   122.76  3.000
 TXF  C25   C26  O29   117.99  3.000
 TXF  H25   C25  C24   120.22  3.000
 TXF  H25   C25  C26   119.87  3.000
 TXF  C24   C25  C26   119.91  3.000
 TXF  H24   C24  C23   119.68  3.000
 TXF  H24   C24  C25   118.60  3.000
 TXF  C23   C24  C25   121.71  3.000
 TXF  H27   C27  C28   119.57  3.000
 TXF  H27   C27  C26   120.36  3.000
 TXF  C28   C27  C26   120.07  3.000
 TXF  H28   C28  C23   119.84  3.000
 TXF  H28   C28  C27   118.59  3.000
 TXF  C23   C28  C27   121.56  3.000
 TXF  C11   C23  C28   122.11  3.000
 TXF  C11   C23  C24   120.38  3.000
 TXF  C28   C23  C24   117.48  3.000
 TXF  C8    C11  C12   122.63  3.000
 TXF  C8    C11  C23   114.62  3.000
 TXF  C12   C11  C23   122.74  3.000
 TXF  C13   C12  C17   114.46  3.000
 TXF  C13   C12  C11   123.79  3.000
 TXF  C17   C12  C11   121.74  3.000
 TXF  C18   C17  C22   118.31  3.000
 TXF  C18   C17  C12   120.56  3.000
 TXF  C22   C17  C12   121.09  3.000
 TXF  H22   C22  C21   119.16  3.000
 TXF  H22   C22  C17   119.94  3.000
 TXF  C21   C22  C17   120.89  3.000
 TXF  H21   C21  C20   120.14  3.000
 TXF  H21   C21  C22   119.65  3.000
 TXF  C20   C21  C22   120.21  3.000
 TXF  H20   C20  C19   120.26  3.000
 TXF  H20   C20  C21   120.32  3.000
 TXF  C19   C20  C21   119.42  3.000
 TXF  H19   C19  C18   119.68  3.000
 TXF  H19   C19  C20   120.07  3.000
 TXF  C18   C19  C20   120.25  3.000
 TXF  H18   C18  C19   119.62  3.000
 TXF  H18   C18  C17   119.48  3.000
 TXF  C19   C18  C17   120.90  3.000
 TXF  H132  C13  H131  106.02  3.000
 TXF  H132  C13  C14   109.79  3.000
 TXF  H131  C13  C14   108.51  3.000
 TXF  H132  C13  C12   110.73  3.000
 TXF  H131  C13  C12   108.60  3.000
 TXF  C14   C13  C12   112.92  3.000
 TXF  H142  C14  H141  106.76  3.000
 TXF  H142  C14  C15   109.63  3.000
 TXF  H141  C14  C15   109.67  3.000
 TXF  H142  C14  C13   109.80  3.000
 TXF  H141  C14  C13   109.58  3.000
 TXF  C15   C14  C13   111.29  3.000
 TXF  H152  C15  H151  106.53  3.000
 TXF  H152  C15  O16   111.38  3.000
 TXF  H151  C15  O16   111.38  3.000
 TXF  H152  C15  C14   109.17  3.000
 TXF  H151  C15  C14   109.18  3.000
 TXF  O16   C15  C14   109.14  3.000
 TXF  H16   O16  C15   108.09  3.000
 TXF  C9    C8   C7    117.48  3.000
 TXF  C9    C8   C11   122.12  3.000
 TXF  C7    C8   C11   120.37  3.000
 TXF  H7    C7   C6    119.01  3.000
 TXF  H7    C7   C8    119.54  3.000
 TXF  C6    C7   C8    121.45  3.000
 TXF  H6    C6   C5    119.36  3.000
 TXF  H6    C6   C7    120.30  3.000
 TXF  C5    C6   C7    120.34  3.000
 TXF  H9    C9   C10   118.44  3.000
 TXF  H9    C9   C8    119.63  3.000
 TXF  C10   C9   C8    121.93  3.000
 TXF  H10   C10  C5    121.64  3.000
 TXF  H10   C10  C9    118.61  3.000
 TXF  C5    C10  C9    119.75  3.000
 TXF  O4    C5   C10   124.65  3.000
 TXF  O4    C5   C6    116.31  3.000
 TXF  C10   C5   C6    119.04  3.000
 TXF  C3    O4   C5    118.89  3.000
 TXF  H32   C3   H31   107.08  3.000
 TXF  H32   C3   C2    111.44  3.000
 TXF  H31   C3   C2    108.52  3.000
 TXF  H32   C3   O4    110.54  3.000
 TXF  H31   C3   O4    110.74  3.000
 TXF  C2    C3   O4    108.51  3.000
 TXF  H22A  C2   H21A  106.26  3.000
 TXF  H22A  C2   N1    112.28  3.000
 TXF  H21A  C2   N1    108.28  3.000
 TXF  H22A  C2   C3    107.06  3.000
 TXF  H21A  C2   C3    108.43  3.000
 TXF  N1    C2   C3    114.19  3.000
 TXF  C30   N1   C31   110.79  3.000
 TXF  C30   N1   C2    110.90  3.000
 TXF  C31   N1   C2    112.77  3.000
 TXF  H313  C31  H312  107.74  3.000
 TXF  H313  C31  H311  107.09  3.000
 TXF  H312  C31  H311  107.70  3.000
 TXF  H313  C31  N1    109.61  3.000
 TXF  H312  C31  N1    113.14  3.000
 TXF  H311  C31  N1    111.32  3.000
 TXF  H303  C30  H302  107.83  3.000
 TXF  H303  C30  H301  107.52  3.000
 TXF  H302  C30  H301  107.76  3.000
 TXF  H303  C30  N1    109.88  3.000
 TXF  H302  C30  N1    110.18  3.000
 TXF  H301  C30  N1    113.47  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
 TXF  CONST_01  C23   C24  C25  C26     0.00   0.0  0
 TXF  CONST_02  C23   C28  C27  C26     0.00   0.0  0
 TXF  CONST_03  C28   C27  C26  C25     0.00   0.0  0
 TXF  CONST_04  C28   C23  C24  C25     0.00   0.0  0
 TXF  CONST_05  C27   C26  C25  C24     0.00   0.0  0
 TXF  CONST_06  C27   C28  C23  C24     0.00   0.0  0
 TXF  CONST_07  C20   C21  C22  C17     0.00   0.0  0
 TXF  CONST_08  C20   C19  C18  C17     0.00   0.0  0
 TXF  CONST_09  C19   C18  C17  C22     0.00   0.0  0
 TXF  CONST_10  C19   C20  C21  C22     0.00   0.0  0
 TXF  CONST_11  C18   C17  C22  C21     0.00   0.0  0
 TXF  CONST_12  C18   C19  C20  C21     0.00   0.0  0
 TXF  CONST_13  C5    C6   C7   C8      0.00   0.0  0
 TXF  CONST_14  C5    C10  C9   C8      0.00   0.0  0
 TXF  CONST_15  C10   C9   C8   C7      0.00   0.0  0
 TXF  CONST_16  C10   C5   C6   C7      0.00   0.0  0
 TXF  CONST_17  C9    C8   C7   C6      0.00   0.0  0
 TXF  CONST_18  C9    C10  C5   C6      0.00   0.0  0
 TXF  CONST_19  C24   C25  C26  O29   180.00   0.0  0
 TXF  CONST_20  C28   C27  C26  O29   180.00   0.0  0
 TXF  CONST_21  C11   C23  C24  C25   180.00   0.0  0
 TXF  CONST_22  C11   C23  C28  C27   180.00   0.0  0
 TXF  CONST_23  C6    C7   C8   C11   180.00   0.0  0
 TXF  CONST_24  C10   C9   C8   C11   180.00   0.0  0
 TXF  CONST_25  C21   C22  C17  C12   180.00   0.0  0
 TXF  CONST_26  C19   C18  C17  C12   180.00   0.0  0
 TXF  CONST_27  O4    C5   C6   C7    180.00   0.0  0
 TXF  CONST_28  O4    C5   C10  C9    180.00   0.0  0
 TXF  CONST_29  H24   C24  C25  C26   180.00   0.0  0
 TXF  CONST_30  H28   C28  C27  C26   180.00   0.0  0
 TXF  CONST_31  H27   C27  C26  C25   180.00   0.0  0
 TXF  CONST_32  H25   C25  C26  C27   180.00   0.0  0
 TXF  CONST_33  H21   C21  C22  C17   180.00   0.0  0
 TXF  CONST_34  H19   C19  C18  C17   180.00   0.0  0
 TXF  CONST_35  H18   C18  C17  C22   180.00   0.0  0
 TXF  CONST_36  H20   C20  C21  C22   180.00   0.0  0
 TXF  CONST_37  H22   C22  C21  C20   180.00   0.0  0
 TXF  CONST_38  H6    C6   C7   C8    180.00   0.0  0
 TXF  CONST_39  H10   C10  C9   C8    180.00   0.0  0
 TXF  CONST_40  H9    C9   C8   C7    180.00   0.0  0
 TXF  CONST_41  H7    C7   C8   C9    180.00   0.0  0
 TXF  Var_01    C8    C11  C23  C24   -46.30  30.0  2
 TXF  Var_02    C7    C8   C11  C23   -53.36  30.0  2
 TXF  Var_03    C17   C12  C11  C23    -8.86   0.0  2
 TXF  Var_04    C22   C17  C12  C11   127.20  30.0  2
 TXF  Var_05    C14   C13  C12  C17   -63.68  30.0  3
 TXF  Var_06    C2    C3   O4   C5    178.23  30.0  3
 TXF  Var_07    C15   C14  C13  C12  -177.98  30.0  3
 TXF  Var_08    O16   C15  C14  C13  -179.50  30.0  3
 TXF  Var_09    N1    C2   C3   O4     61.16  30.0  3
 TXF  Var_10    C31   N1   C2   C3     68.21  30.0  3
 TXF  Var_11    H311  C31  N1   C2    -61.50  30.0  3
 TXF  Var_12    H301  C30  N1   C2    -63.25  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
 TXF  plan-1  O29  0.020
 TXF  plan-1  C26  0.020
 TXF  plan-1  C25  0.020
 TXF  plan-1  C24  0.020
 TXF  plan-1  C27  0.020
 TXF  plan-1  C28  0.020
 TXF  plan-1  C23  0.020
 TXF  plan-1  C11  0.020
 TXF  plan-1  H25  0.020
 TXF  plan-1  H24  0.020
 TXF  plan-1  H27  0.020
 TXF  plan-1  H28  0.020
 TXF  plan-2  C12  0.020
 TXF  plan-2  C17  0.020
 TXF  plan-2  C22  0.020
 TXF  plan-2  C21  0.020
 TXF  plan-2  C20  0.020
 TXF  plan-2  C19  0.020
 TXF  plan-2  C18  0.020
 TXF  plan-2  H22  0.020
 TXF  plan-2  H21  0.020
 TXF  plan-2  H20  0.020
 TXF  plan-2  H19  0.020
 TXF  plan-2  H18  0.020
 TXF  plan-3  C11  0.020
 TXF  plan-3  C8   0.020
 TXF  plan-3  C7   0.020
 TXF  plan-3  C6   0.020
 TXF  plan-3  C9   0.020
 TXF  plan-3  C10  0.020
 TXF  plan-3  C5   0.020
 TXF  plan-3  O4   0.020
 TXF  plan-3  H7   0.020
 TXF  plan-3  H6   0.020
 TXF  plan-3  H9   0.020
 TXF  plan-3  H10  0.020
 TXF  plan-4  C23  0.020
 TXF  plan-4  C11  0.020
 TXF  plan-4  C12  0.020
 TXF  plan-4  C17  0.020
 TXF  plan-4  C13  0.020
 TXF  plan-4  C8   0.020

