# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:07:35 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
#
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
 5DG  5DG  4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol  ligand  53  31  .  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_5DG
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
 5DG  C01  C  CH3   0  -0.730  -0.2954   1.8919   1.2322
 5DG  C02  C  C     0   0.005  -0.6861   0.4931   0.8460
 5DG  C03  C  CR6   0   0.067   0.3382  -0.5392   1.1474
 5DG  C04  C  CR16  0  -0.307   0.0214  -1.6402   1.9418
 5DG  C05  C  CR16  0  -0.227   0.9903  -2.5946   2.2120
 5DG  C06  C  CR16  0  -0.364   2.2789  -2.4591   1.7231
 5DG  C07  C  CR6   0   0.384   2.6178  -1.3522   0.9389
 5DG  N08  N  NH1   0  -0.803   3.9045  -1.2621   0.4328
 5DG  C09  C  CR6   0   0.349   4.5906  -0.1212   0.0467
 5DG  C10  C  CR16  0  -0.310   4.3400   1.1359   0.6048
 5DG  C11  C  CR16  0  -0.400   5.0701   2.2463   0.2097
 5DG  C12  C  CR6   0   0.495   6.0711   2.0981  -0.7291
 5DG  F13  F  F     0  -0.322   6.7830   3.1768  -1.1085
 5DG  C14  C  CR16  0  -0.398   6.3612   0.8669  -1.2828
 5DG  C15  C  CR16  0  -0.330   5.6132  -0.2350  -0.9004
 5DG  C16  C  CR16  0  -0.389   1.6338  -0.4028   0.6563
 5DG  C17  C  C     0   0.069  -1.8653   0.1692   0.2785
 5DG  C18  C  CR6   0   0.011  -2.9704   1.1428   0.1214
 5DG  C19  C  CR16  0  -0.278  -3.6002   1.3060  -1.1148
 5DG  C20  C  CR16  0  -0.323  -4.6379   2.2039  -1.2882
 5DG  C21  C  CR6   0   0.342  -5.0920   2.9587  -0.2075
 5DG  O22  O  OH1   0  -0.631  -6.1088   3.8172  -0.4205
 5DG  C23  C  CR16  0  -0.373  -4.4929   2.7949   1.0380
 5DG  C24  C  CR16  0  -0.281  -3.4477   1.8961   1.1920
 5DG  C25  C  CR6   0   0.005  -2.1421  -1.1826  -0.2640
 5DG  C26  C  CR16  0  -0.276  -3.3243  -1.8476   0.0550
 5DG  C27  C  CR16  0  -0.371  -3.6060  -3.1089  -0.4460
 5DG  C28  C  CR6   0   0.338  -2.7059  -3.7304  -1.3078
 5DG  O29  O  OH1   0  -0.633  -2.9256  -4.9525  -1.8341
 5DG  C30  C  CR16  0  -0.325  -1.5303  -3.0701  -1.6583
 5DG  C31  C  CR16  0  -0.265  -1.2602  -1.8162  -1.1395
 5DG  H1   H  HCH3  0   0.246  -0.2484   2.0053   2.3180
 5DG  H2   H  HCH3  0   0.243   0.7031   2.1219   0.8555
 5DG  H3   H  HCH3  0   0.248  -0.9773   2.6440   0.8425
 5DG  H5   H  HCR6  0   0.241  -0.9778  -1.7484   2.3424
 5DG  H6   H  HCR6  0   0.251   0.7456  -3.4516   2.8268
 5DG  H7   H  HCR6  0   0.259   3.0311  -3.2042   1.9540
 5DG  H8   H  HNH1  0   0.398   4.4011  -2.1321   0.3310
 5DG  H9   H  HCR6  0   0.282   3.5854   1.2566   1.3699
 5DG  H10  H  HCR6  0   0.279   4.8675   3.2145   0.6485
 5DG  H11  H  HCR6  0   0.279   7.1520   0.7649  -2.0146
 5DG  H12  H  HCR6  0   0.273   5.8270  -1.1996  -1.3445
 5DG  H13  H  HCR6  0   0.270   1.8687   0.4325   0.0088
 5DG  H15  H  HCR6  0   0.247  -3.2665   0.7236  -1.9651
 5DG  H16  H  HCR6  0   0.262  -5.1013   2.3226  -2.2599
 5DG  H17  H  HOH1  0   0.474  -6.3260   4.2863   0.3925
 5DG  H18  H  HCR6  0   0.270  -4.8431   3.3640   1.8922
 5DG  H19  H  HCR6  0   0.256  -3.0055   1.7742   2.1731
 5DG  H20  H  HCR6  0   0.247  -4.0404  -1.3777   0.7184
 5DG  H21  H  HCR6  0   0.267  -4.5286  -3.6056  -0.1665
 5DG  H22  H  HOH1  0   0.473  -3.7664  -5.3052  -1.5219
 5DG  H23  H  HCR6  0   0.258  -0.8336  -3.5403  -2.3414
 5DG  H24  H  HCR6  0   0.247  -0.3443  -1.3178  -1.4301

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
 5DG  F13  C12  single    1.347  0.020  1.347
 5DG  C14  C12  aromatic  1.381  0.020  1.381
 5DG  C14  C15  aromatic  1.386  0.020  1.386
 5DG  C12  C11  aromatic  1.380  0.020  1.380
 5DG  C15  C09  aromatic  1.399  0.020  1.399
 5DG  C11  C10  aromatic  1.386  0.020  1.386
 5DG  C09  C10  aromatic  1.398  0.020  1.398
 5DG  C09  N08  single    1.386  0.020  1.386
 5DG  C06  C05  aromatic  1.385  0.020  1.385
 5DG  C06  C07  aromatic  1.398  0.020  1.398
 5DG  N08  C07  single    1.386  0.020  1.386
 5DG  C05  C04  aromatic  1.387  0.020  1.387
 5DG  C07  C16  aromatic  1.396  0.020  1.396
 5DG  C04  C03  aromatic  1.394  0.020  1.394
 5DG  C16  C03  aromatic  1.392  0.020  1.392
 5DG  C03  C02  single    1.485  0.020  1.485
 5DG  C02  C01  single    1.503  0.020  1.503
 5DG  C02  C17  double    1.348  0.020  1.348
 5DG  O29  C28  single    1.349  0.020  1.349
 5DG  C28  C30  aromatic  1.393  0.020  1.393
 5DG  C28  C27  aromatic  1.392  0.020  1.392
 5DG  C30  C31  aromatic  1.384  0.020  1.384
 5DG  C27  C26  aromatic  1.386  0.020  1.386
 5DG  C31  C25  aromatic  1.395  0.020  1.395
 5DG  C26  C25  aromatic  1.393  0.020  1.393
 5DG  C25  C17  single    1.483  0.020  1.483
 5DG  C17  C18  single    1.481  0.020  1.481
 5DG  C24  C18  aromatic  1.393  0.020  1.393
 5DG  C24  C23  aromatic  1.387  0.020  1.387
 5DG  C18  C19  aromatic  1.397  0.020  1.397
 5DG  C23  C21  aromatic  1.392  0.020  1.392
 5DG  C19  C20  aromatic  1.383  0.020  1.383
 5DG  C21  C20  aromatic  1.394  0.020  1.394
 5DG  C21  O22  single    1.348  0.020  1.348
 5DG  C01  H1   single    0.970  0.020  1.090
 5DG  C01  H2   single    0.970  0.020  1.090
 5DG  C01  H3   single    0.970  0.020  1.090
 5DG  C04  H5   single    0.930  0.020  1.080
 5DG  C05  H6   single    0.930  0.020  1.080
 5DG  C06  H7   single    0.930  0.020  1.080
 5DG  N08  H8   single    0.860  0.020  1.020
 5DG  C10  H9   single    0.930  0.020  1.080
 5DG  C11  H10  single    0.930  0.020  1.080
 5DG  C14  H11  single    0.930  0.020  1.080
 5DG  C15  H12  single    0.930  0.020  1.080
 5DG  C16  H13  single    0.930  0.020  1.080
 5DG  C19  H15  single    0.930  0.020  1.080
 5DG  C20  H16  single    0.930  0.020  1.080
 5DG  O22  H17  single    0.850  0.020  0.980
 5DG  C23  H18  single    0.930  0.020  1.080
 5DG  C24  H19  single    0.930  0.020  1.080
 5DG  C26  H20  single    0.930  0.020  1.080
 5DG  C27  H21  single    0.930  0.020  1.080
 5DG  O29  H22  single    0.850  0.020  0.980
 5DG  C30  H23  single    0.930  0.020  1.080
 5DG  C31  H24  single    0.930  0.020  1.080

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
 5DG  H3   C01  H2   107.71  3.000
 5DG  H3   C01  H1   108.14  3.000
 5DG  H2   C01  H1   106.36  3.000
 5DG  H3   C01  C02  112.87  3.000
 5DG  H2   C01  C02  110.19  3.000
 5DG  H1   C01  C02  111.30  3.000
 5DG  C17  C02  C03  121.45  3.000
 5DG  C17  C02  C01  124.00  3.000
 5DG  C03  C02  C01  114.55  3.000
 5DG  C16  C03  C04  119.33  3.000
 5DG  C16  C03  C02  120.14  3.000
 5DG  C04  C03  C02  120.52  3.000
 5DG  H5   C04  C05  120.29  3.000
 5DG  H5   C04  C03  119.99  3.000
 5DG  C05  C04  C03  119.72  3.000
 5DG  H6   C05  C06  119.22  3.000
 5DG  H6   C05  C04  119.84  3.000
 5DG  C06  C05  C04  120.94  3.000
 5DG  H7   C06  C07  119.71  3.000
 5DG  H7   C06  C05  120.22  3.000
 5DG  C07  C06  C05  120.06  3.000
 5DG  C16  C07  N08  122.43  3.000
 5DG  C16  C07  C06  118.75  3.000
 5DG  N08  C07  C06  118.78  3.000
 5DG  H8   N08  C09  116.03  3.000
 5DG  H8   N08  C07  116.02  3.000
 5DG  C09  N08  C07  127.94  3.000
 5DG  C15  C09  C10  118.33  3.000
 5DG  C10  C09  N08  122.70  3.000
 5DG  C15  C09  N08  118.92  3.000
 5DG  H9   C10  C11  118.67  3.000
 5DG  H9   C10  C09  120.52  3.000
 5DG  C11  C10  C09  120.80  3.000
 5DG  H10  C11  C12  120.51  3.000
 5DG  H10  C11  C10  120.16  3.000
 5DG  C12  C11  C10  119.32  3.000
 5DG  C14  C12  F13  119.34  3.000
 5DG  C14  C12  C11  121.39  3.000
 5DG  F13  C12  C11  119.27  3.000
 5DG  H11  C14  C15  120.41  3.000
 5DG  H11  C14  C12  120.58  3.000
 5DG  C15  C14  C12  119.01  3.000
 5DG  H12  C15  C14  119.24  3.000
 5DG  H12  C15  C09  119.63  3.000
 5DG  C14  C15  C09  121.13  3.000
 5DG  H13  C16  C07  119.52  3.000
 5DG  H13  C16  C03  119.24  3.000
 5DG  C07  C16  C03  121.19  3.000
 5DG  C25  C17  C18  114.91  3.000
 5DG  C18  C17  C02  122.64  3.000
 5DG  C25  C17  C02  122.44  3.000
 5DG  C24  C18  C19  117.54  3.000
 5DG  C19  C18  C17  120.47  3.000
 5DG  C24  C18  C17  121.97  3.000
 5DG  H15  C19  C20  118.80  3.000
 5DG  H15  C19  C18  119.53  3.000
 5DG  C20  C19  C18  121.67  3.000
 5DG  H16  C20  C21  119.78  3.000
 5DG  H16  C20  C19  120.31  3.000
 5DG  C21  C20  C19  119.91  3.000
 5DG  C23  C21  O22  122.77  3.000
 5DG  O22  C21  C20  117.91  3.000
 5DG  C23  C21  C20  119.32  3.000
 5DG  H17  O22  C21  110.30  3.000
 5DG  H18  C23  C24  119.73  3.000
 5DG  H18  C23  C21  120.27  3.000
 5DG  C24  C23  C21  120.00  3.000
 5DG  H19  C24  C23  118.76  3.000
 5DG  H19  C24  C18  119.69  3.000
 5DG  C23  C24  C18  121.54  3.000
 5DG  C31  C25  C26  117.60  3.000
 5DG  C26  C25  C17  120.65  3.000
 5DG  C31  C25  C17  121.72  3.000
 5DG  H20  C26  C27  118.80  3.000
 5DG  H20  C26  C25  119.60  3.000
 5DG  C27  C26  C25  121.60  3.000
 5DG  H21  C27  C28  120.33  3.000
 5DG  H21  C27  C26  119.77  3.000
 5DG  C28  C27  C26  119.90  3.000
 5DG  C30  C28  O29  117.95  3.000
 5DG  C30  C28  C27  119.31  3.000
 5DG  O29  C28  C27  122.73  3.000
 5DG  H22  O29  C28  110.33  3.000
 5DG  H23  C30  C31  120.29  3.000
 5DG  H23  C30  C28  119.72  3.000
 5DG  C31  C30  C28  119.99  3.000
 5DG  H24  C31  C30  118.80  3.000
 5DG  H24  C31  C25  119.63  3.000
 5DG  C30  C31  C25  121.57  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
 5DG  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 5DG  CONST_02  C06  C07  C16  C03     0.00   0.0  0
 5DG  CONST_03  C07  C06  C05  C04     0.00   0.0  0
 5DG  CONST_04  C07  C16  C03  C04     0.00   0.0  0
 5DG  CONST_05  C16  C07  C06  C05     0.00   0.0  0
 5DG  CONST_06  C16  C03  C04  C05     0.00   0.0  0
 5DG  CONST_07  C12  C14  C15  C09     0.00   0.0  0
 5DG  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 5DG  CONST_09  C14  C12  C11  C10     0.00   0.0  0
 5DG  CONST_10  C14  C15  C09  C10     0.00   0.0  0
 5DG  CONST_11  C15  C14  C12  C11     0.00   0.0  0
 5DG  CONST_12  C15  C09  C10  C11     0.00   0.0  0
 5DG  CONST_13  C21  C23  C24  C18     0.00   0.0  0
 5DG  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 5DG  CONST_15  C23  C24  C18  C19     0.00   0.0  0
 5DG  CONST_16  C23  C21  C20  C19     0.00   0.0  0
 5DG  CONST_17  C24  C18  C19  C20     0.00   0.0  0
 5DG  CONST_18  C24  C23  C21  C20     0.00   0.0  0
 5DG  CONST_19  C28  C30  C31  C25     0.00   0.0  0
 5DG  CONST_20  C28  C27  C26  C25     0.00   0.0  0
 5DG  CONST_21  C30  C28  C27  C26     0.00   0.0  0
 5DG  CONST_22  C30  C31  C25  C26     0.00   0.0  0
 5DG  CONST_23  C31  C30  C28  C27     0.00   0.0  0
 5DG  CONST_24  C31  C25  C26  C27     0.00   0.0  0
 5DG  CONST_25  C05  C04  C03  C02   180.00   0.0  0
 5DG  CONST_26  C07  C16  C03  C02   180.00   0.0  0
 5DG  CONST_27  N08  C07  C16  C03   180.00   0.0  0
 5DG  CONST_28  N08  C07  C06  C05   180.00   0.0  0
 5DG  CONST_29  C14  C15  C09  N08   180.00   0.0  0
 5DG  CONST_30  C11  C10  C09  N08   180.00   0.0  0
 5DG  CONST_31  F13  C12  C11  C10   180.00   0.0  0
 5DG  CONST_32  C15  C14  C12  F13   180.00   0.0  0
 5DG  CONST_33  C30  C31  C25  C17   180.00   0.0  0
 5DG  CONST_34  C27  C26  C25  C17   180.00   0.0  0
 5DG  CONST_35  C23  C24  C18  C17   180.00   0.0  0
 5DG  CONST_36  C20  C19  C18  C17   180.00   0.0  0
 5DG  CONST_37  O22  C21  C20  C19   180.00   0.0  0
 5DG  CONST_38  C24  C23  C21  O22   180.00   0.0  0
 5DG  CONST_39  O29  C28  C27  C26   180.00   0.0  0
 5DG  CONST_40  C31  C30  C28  O29   180.00   0.0  0
 5DG  CONST_41  H6   C05  C04  C03   180.00   0.0  0
 5DG  CONST_42  H7   C06  C05  C04   180.00   0.0  0
 5DG  CONST_43  H13  C16  C03  C04   180.00   0.0  0
 5DG  CONST_44  H5   C04  C05  C06   180.00   0.0  0
 5DG  CONST_45  H11  C14  C15  C09   180.00   0.0  0
 5DG  CONST_46  H10  C11  C10  C09   180.00   0.0  0
 5DG  CONST_47  H12  C15  C09  C10   180.00   0.0  0
 5DG  CONST_48  H9   C10  C11  C12   180.00   0.0  0
 5DG  CONST_49  H18  C23  C24  C18   180.00   0.0  0
 5DG  CONST_50  H16  C20  C19  C18   180.00   0.0  0
 5DG  CONST_51  H19  C24  C18  C19   180.00   0.0  0
 5DG  CONST_52  H15  C19  C20  C21   180.00   0.0  0
 5DG  CONST_53  H23  C30  C31  C25   180.00   0.0  0
 5DG  CONST_54  H21  C27  C26  C25   180.00   0.0  0
 5DG  CONST_55  H24  C31  C25  C26   180.00   0.0  0
 5DG  CONST_56  H20  C26  C27  C28   180.00   0.0  0
 5DG  Var_01    C09  N08  C07  C06  -156.06  30.0  3
 5DG  Var_02    C15  C09  N08  C07  -154.64  30.0  3
 5DG  Var_03    C31  C25  C17  C18   128.69  30.0  2
 5DG  Var_04    C25  C17  C18  C19   -48.79  30.0  2
 5DG  Var_05    C04  C03  C02  C01   123.87  30.0  2
 5DG  Var_06    H1   C01  C02  C03   -68.53  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
 5DG  plan-1  C02  0.020
 5DG  plan-1  C03  0.020
 5DG  plan-1  C04  0.020
 5DG  plan-1  C05  0.020
 5DG  plan-1  C06  0.020
 5DG  plan-1  C07  0.020
 5DG  plan-1  N08  0.020
 5DG  plan-1  C16  0.020
 5DG  plan-1  H5   0.020
 5DG  plan-1  H6   0.020
 5DG  plan-1  H7   0.020
 5DG  plan-1  H13  0.020
 5DG  plan-2  N08  0.020
 5DG  plan-2  C09  0.020
 5DG  plan-2  C10  0.020
 5DG  plan-2  C11  0.020
 5DG  plan-2  C12  0.020
 5DG  plan-2  F13  0.020
 5DG  plan-2  C14  0.020
 5DG  plan-2  C15  0.020
 5DG  plan-2  H9   0.020
 5DG  plan-2  H10  0.020
 5DG  plan-2  H11  0.020
 5DG  plan-2  H12  0.020
 5DG  plan-3  C17  0.020
 5DG  plan-3  C18  0.020
 5DG  plan-3  C19  0.020
 5DG  plan-3  C20  0.020
 5DG  plan-3  C21  0.020
 5DG  plan-3  O22  0.020
 5DG  plan-3  C23  0.020
 5DG  plan-3  C24  0.020
 5DG  plan-3  H15  0.020
 5DG  plan-3  H16  0.020
 5DG  plan-3  H18  0.020
 5DG  plan-3  H19  0.020
 5DG  plan-4  C17  0.020
 5DG  plan-4  C25  0.020
 5DG  plan-4  C26  0.020
 5DG  plan-4  C27  0.020
 5DG  plan-4  C28  0.020
 5DG  plan-4  O29  0.020
 5DG  plan-4  C30  0.020
 5DG  plan-4  C31  0.020
 5DG  plan-4  H20  0.020
 5DG  plan-4  H21  0.020
 5DG  plan-4  H23  0.020
 5DG  plan-4  H24  0.020
 5DG  plan-5  C01  0.020
 5DG  plan-5  C02  0.020
 5DG  plan-5  C03  0.020
 5DG  plan-5  C17  0.020
 5DG  plan-5  C18  0.020
 5DG  plan-5  C25  0.020

