# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:09:54 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (~{E})-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
#
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
 89L  89L  '(~{E})-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid'  ligand  59  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_89L
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
 89L  C4   C  CR16  0  -0.255  -1.0634   0.9344   0.1361
 89L  C5   C  CR16  0  -0.288  -2.1445   1.7384  -0.1792
 89L  C6   C  CR6   0   0.009  -3.4142   1.4457   0.3261
 89L  C7   C  CR5   0   0.398  -4.5654   2.2776   0.0225
 89L  C8   C  CR15  0  -0.387  -5.8845   2.1924   0.3533
 89L  C10  C  CR15  0   0.002  -5.5505   3.9963  -0.8949
 89L  C13  C  CR16  0  -0.234  -2.4794  -0.4856   1.4425
 89L  C15  C  CH3   0  -0.532  -0.9978  -3.0196   0.4179
 89L  C17  C  CR6   0  -0.018   1.8130  -3.9498   0.6902
 89L  C20  C  CR16  0  -0.252   3.1855  -5.5764  -1.1155
 89L  C21  C  CR16  0  -0.386   3.1587  -4.1994  -1.3089
 89L  C22  C  CR6   0   0.377   2.4741  -3.3831  -0.4120
 89L  C24  C  CH2   0  -0.257   2.9035  -1.4019  -1.6829
 89L  C26  C  C     0   0.143   3.0720   1.1009  -1.3348
 89L  C28  C  CH2   0  -0.510   2.3422   2.4155  -1.2479
 89L  O1   O  O     0  -0.486   0.9147  -0.3428   1.8915
 89L  C3   C  CR6   0  -0.091  -1.2160  -0.1923   0.9354
 89L  C9   C  CR15  0  -0.330  -6.5240   3.3143  -0.2464
 89L  O11  O  O     0  -0.416  -4.3651   3.3765  -0.7378
 89L  C12  C  CR16  0  -0.312  -3.5608   0.3239   1.1470
 89L  N14  N  NT    0  -0.440   0.0175  -2.2888   1.1475
 89L  C16  C  CH2   0  -0.351   1.0972  -3.0921   1.7008
 89L  C18  C  CR16  0  -0.291   1.8529  -5.3263   0.8530
 89L  C19  C  CR16  0  -0.273   2.5346  -6.1493  -0.0368
 89L  O23  O  O2    0  -0.452   2.3965  -2.0467  -0.5173
 89L  C25  C  C1    0  -0.289   2.3918  -0.0029  -1.6496
 89L  C27  C  CH3   0  -0.733   4.5329   1.1512  -1.0060
 89L  C29  C  CH2   0  -0.606   2.1911   2.8695   0.2031
 89L  C30  C  C     0   0.556   1.2429   4.0253   0.3683
 89L  O32  O  OH1   0  -0.594   1.2820   4.5189   1.6017
 89L  O31  O  O     0  -0.443   0.5122   4.4559  -0.4892
 89L  H1   H  HCR6  0   0.260  -0.0862   1.1816  -0.2552
 89L  H2   H  HCR6  0   0.254  -1.9864   2.5985  -0.8156
 89L  H3   H  HCR5  0   0.265  -6.3534   1.4263   0.9493
 89L  H4   H  HCR5  0   0.282  -5.5504   4.8993  -1.4829
 89L  H5   H  HCR6  0   0.269  -2.6261  -1.3433   2.0872
 89L  H6   H  HCH3  0   0.242  -1.6458  -3.5871   1.0894
 89L  H7   H  HCH3  0   0.266  -1.6107  -2.3548  -0.1812
 89L  H8   H  HCH3  0   0.259  -0.5212  -3.7243  -0.2633
 89L  H9   H  HCR6  0   0.258   3.7239  -6.1959  -1.8212
 89L  H10  H  HCR6  0   0.280   3.6827  -3.7805  -2.1574
 89L  H11  H  HCH2  0   0.234   3.9954  -1.4550  -1.7019
 89L  H12  H  HCH2  0   0.234   2.5353  -1.9115  -2.5800
 89L  H13  H  HCH2  0   0.256   2.8776   3.1834  -1.8138
 89L  H14  H  HCH2  0   0.247   1.3572   2.3172  -1.7077
 89L  H15  H  HCR5  0   0.269  -7.5684   3.5754  -0.1987
 89L  H16  H  HCR6  0   0.255  -4.5284   0.0771   1.5644
 89L  H17  H  HCH2  0   0.260   0.6808  -3.7457   2.4738
 89L  H18  H  HCH2  0   0.275   1.7971  -2.4224   2.1964
 89L  H19  H  HCR6  0   0.253   1.3345  -5.7646   1.6981
 89L  H20  H  HCR6  0   0.251   2.5521  -7.2203   0.1147
 89L  H21  H  H     0   0.232   1.3316   0.0930  -1.8680
 89L  H22  H  HCH3  0   0.248   4.6891   1.4541   0.0318
 89L  H23  H  HCH3  0   0.248   5.0478   0.2040  -1.1499
 89L  H24  H  HCH3  0   0.244   5.0318   1.8998  -1.6254
 89L  H25  H  HCH2  0   0.292   1.8194   2.0438   0.8217
 89L  H26  H  HCH2  0   0.289   3.1546   3.1468   0.6364
 89L  H27  H  HOH1  0   0.479   0.6450   5.2435   1.6902
 89L  C2   C  C     0   0.542   0.0019  -0.9568   1.3531

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
 89L  O31  C30  double    1.206  0.020  1.206
 89L  O32  C30  single    1.329  0.020  1.329
 89L  C30  C29  single    1.504  0.020  1.504
 89L  C20  C21  aromatic  1.391  0.020  1.391
 89L  C20  C19  aromatic  1.384  0.020  1.384
 89L  C21  C22  aromatic  1.393  0.020  1.393
 89L  C25  C24  single    1.490  0.020  1.490
 89L  C25  C26  double    1.334  0.020  1.334
 89L  C29  C28  single    1.528  0.020  1.528
 89L  C24  O23  single    1.425  0.020  1.425
 89L  C15  N14  single    1.448  0.020  1.448
 89L  C19  C18  aromatic  1.391  0.020  1.391
 89L  C22  O23  single    1.343  0.020  1.343
 89L  C22  C17  aromatic  1.405  0.020  1.405
 89L  C28  C26  single    1.506  0.020  1.506
 89L  C26  C27  single    1.498  0.020  1.498
 89L  C18  C17  aromatic  1.387  0.020  1.387
 89L  C17  C16  single    1.506  0.020  1.506
 89L  N14  C16  single    1.455  0.020  1.455
 89L  N14  C2   single    1.348  0.020  1.348
 89L  O1   C2   double    1.225  0.020  1.225
 89L  C2   C3   single    1.497  0.020  1.497
 89L  C3   C4   aromatic  1.390  0.020  1.390
 89L  C3   C13  aromatic  1.393  0.020  1.393
 89L  C4   C5   aromatic  1.384  0.020  1.384
 89L  C13  C12  aromatic  1.383  0.020  1.383
 89L  C5   C6   aromatic  1.398  0.020  1.398
 89L  C12  C6   aromatic  1.398  0.020  1.398
 89L  C6   C7   single    1.452  0.020  1.452
 89L  C7   C8   aromatic  1.363  0.020  1.363
 89L  C7   O11  aromatic  1.351  0.020  1.351
 89L  C8   C9   aromatic  1.424  0.020  1.424
 89L  O11  C10  aromatic  1.347  0.020  1.347
 89L  C9   C10  aromatic  1.354  0.020  1.354
 89L  C4   H1   single    0.930  0.020  1.080
 89L  C5   H2   single    0.930  0.020  1.080
 89L  C8   H3   single    0.930  0.020  1.080
 89L  C10  H4   single    0.930  0.020  1.080
 89L  C13  H5   single    0.930  0.020  1.080
 89L  C15  H6   single    0.970  0.020  1.090
 89L  C15  H7   single    0.970  0.020  1.090
 89L  C15  H8   single    0.970  0.020  1.090
 89L  C20  H9   single    0.930  0.020  1.080
 89L  C21  H10  single    0.930  0.020  1.080
 89L  C24  H11  single    0.970  0.020  1.090
 89L  C24  H12  single    0.970  0.020  1.090
 89L  C28  H13  single    0.970  0.020  1.090
 89L  C28  H14  single    0.970  0.020  1.090
 89L  C9   H15  single    0.930  0.020  1.080
 89L  C12  H16  single    0.930  0.020  1.080
 89L  C16  H17  single    0.970  0.020  1.090
 89L  C16  H18  single    0.970  0.020  1.090
 89L  C18  H19  single    0.930  0.020  1.080
 89L  C19  H20  single    0.930  0.020  1.080
 89L  C25  H21  single    0.930  0.020  1.080
 89L  C27  H22  single    0.970  0.020  1.090
 89L  C27  H23  single    0.970  0.020  1.090
 89L  C27  H24  single    0.970  0.020  1.090
 89L  C29  H25  single    0.970  0.020  1.090
 89L  C29  H26  single    0.970  0.020  1.090
 89L  O32  H27  single    0.850  0.020  0.980

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
 89L  H1   C4   C3   119.52  3.000
 89L  H1   C4   C5   119.40  3.000
 89L  C3   C4   C5   121.08  3.000
 89L  H2   C5   C6   120.81  3.000
 89L  H2   C5   C4   118.81  3.000
 89L  C6   C5   C4   120.38  3.000
 89L  C12  C6   C7   119.96  3.000
 89L  C7   C6   C5   121.64  3.000
 89L  C12  C6   C5   118.40  3.000
 89L  O11  C7   C8   109.32  3.000
 89L  O11  C7   C6   117.77  3.000
 89L  C8   C7   C6   132.90  3.000
 89L  H3   C8   C9   126.69  3.000
 89L  H3   C8   C7   126.85  3.000
 89L  C9   C8   C7   106.46  3.000
 89L  H4   C10  O11  116.69  3.000
 89L  H4   C10  C9   133.11  3.000
 89L  O11  C10  C9   110.19  3.000
 89L  H5   C13  C12  119.01  3.000
 89L  H5   C13  C3   120.43  3.000
 89L  C12  C13  C3   120.55  3.000
 89L  H8   C15  H7   107.35  3.000
 89L  H8   C15  H6   107.93  3.000
 89L  H7   C15  H6   108.83  3.000
 89L  H8   C15  N14  109.55  3.000
 89L  H7   C15  N14  111.42  3.000
 89L  H6   C15  N14  111.62  3.000
 89L  C18  C17  C16  120.00  3.000
 89L  C16  C17  C22  121.36  3.000
 89L  C18  C17  C22  118.63  3.000
 89L  H9   C20  C19  120.34  3.000
 89L  H9   C20  C21  119.05  3.000
 89L  C19  C20  C21  120.61  3.000
 89L  H10  C21  C22  121.09  3.000
 89L  H10  C21  C20  118.90  3.000
 89L  C22  C21  C20  120.02  3.000
 89L  O23  C22  C21  124.14  3.000
 89L  O23  C22  C17  115.84  3.000
 89L  C21  C22  C17  120.01  3.000
 89L  H12  C24  H11  107.38  3.000
 89L  H12  C24  C25  109.86  3.000
 89L  H11  C24  C25  112.89  3.000
 89L  H12  C24  O23  109.86  3.000
 89L  H11  C24  O23  110.33  3.000
 89L  C25  C24  O23  106.52  3.000
 89L  C27  C26  C25  125.21  3.000
 89L  C27  C26  C28  115.50  3.000
 89L  C25  C26  C28  119.25  3.000
 89L  H14  C28  H13  106.68  3.000
 89L  H14  C28  C29  109.73  3.000
 89L  H13  C28  C29  109.34  3.000
 89L  H14  C28  C26  109.53  3.000
 89L  H13  C28  C26  110.22  3.000
 89L  C29  C28  C26  111.22  3.000
 89L  C2   C3   C13  121.93  3.000
 89L  C13  C3   C4   118.67  3.000
 89L  C2   C3   C4   119.01  3.000
 89L  H15  C9   C10  126.58  3.000
 89L  H15  C9   C8   127.42  3.000
 89L  C10  C9   C8   106.00  3.000
 89L  C10  O11  C7   108.02  3.000
 89L  H16  C12  C13  118.89  3.000
 89L  H16  C12  C6   120.22  3.000
 89L  C13  C12  C6   120.89  3.000
 89L  C16  N14  C2   119.75  3.000
 89L  C2   N14  C15  124.57  3.000
 89L  C16  N14  C15  115.67  3.000
 89L  H18  C16  H17  106.89  3.000
 89L  H18  C16  N14  108.09  3.000
 89L  H17  C16  N14  108.42  3.000
 89L  H18  C16  C17  110.51  3.000
 89L  H17  C16  C17  108.33  3.000
 89L  N14  C16  C17  114.32  3.000
 89L  H19  C18  C19  119.61  3.000
 89L  H19  C18  C17  118.63  3.000
 89L  C19  C18  C17  121.77  3.000
 89L  H20  C19  C18  120.28  3.000
 89L  H20  C19  C20  120.75  3.000
 89L  C18  C19  C20  118.97  3.000
 89L  C24  O23  C22  119.59  3.000
 89L  H21  C25  C26  118.15  3.000
 89L  H21  C25  C24  114.42  3.000
 89L  C26  C25  C24  127.37  3.000
 89L  H24  C27  H23  107.80  3.000
 89L  H24  C27  H22  106.47  3.000
 89L  H23  C27  H22  107.43  3.000
 89L  H24  C27  C26  110.12  3.000
 89L  H23  C27  C26  113.79  3.000
 89L  H22  C27  C26  110.93  3.000
 89L  H26  C29  H25  105.45  3.000
 89L  H26  C29  C30  108.51  3.000
 89L  H25  C29  C30  107.63  3.000
 89L  H26  C29  C28  111.41  3.000
 89L  H25  C29  C28  110.21  3.000
 89L  C30  C29  C28  113.26  3.000
 89L  O31  C30  O32  123.03  3.000
 89L  O32  C30  C29  111.64  3.000
 89L  O31  C30  C29  125.32  3.000
 89L  H27  O32  C30  110.07  3.000
 89L  N14  C2   C3   118.12  3.000
 89L  C3   C2   O1   118.22  3.000
 89L  N14  C2   O1   123.63  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
 89L  CONST_01  C12  C13  C3   C4      0.00   0.0  0
 89L  CONST_02  C12  C6   C5   C4      0.00   0.0  0
 89L  CONST_03  C7   C6   C5   C4    180.00   0.0  0
 89L  CONST_04  C13  C3   C4   C5      0.00   0.0  0
 89L  CONST_05  C13  C12  C6   C5      0.00   0.0  0
 89L  CONST_06  C8   C7   C6   C5    180.00   0.0  0
 89L  CONST_07  O11  C7   C6   C5      0.00   0.0  0
 89L  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 89L  CONST_09  C3   C13  C12  C6      0.00   0.0  0
 89L  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 89L  CONST_11  C10  O11  C7   C6    180.00   0.0  0
 89L  CONST_12  C13  C12  C6   C7    180.00   0.0  0
 89L  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 89L  CONST_14  C9   C10  O11  C7      0.00   0.0  0
 89L  CONST_15  C12  C6   C7   C8      0.00   0.0  0
 89L  CONST_16  C10  O11  C7   C8      0.00   0.0  0
 89L  CONST_17  O11  C10  C9   C8      0.00   0.0  0
 89L  CONST_18  C20  C21  C22  C17     0.00   0.0  0
 89L  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 89L  CONST_20  C18  C19  C20  C21     0.00   0.0  0
 89L  CONST_21  C18  C17  C22  C21     0.00   0.0  0
 89L  CONST_22  C19  C20  C21  C22     0.00   0.0  0
 89L  CONST_23  C19  C18  C17  C22     0.00   0.0  0
 89L  CONST_24  O11  C7   C8   C9      0.00   0.0  0
 89L  CONST_25  C12  C6   C7   O11   180.00   0.0  0
 89L  CONST_26  C2   C3   C4   C5    180.00   0.0  0
 89L  CONST_27  O23  C22  C21  C20   180.00   0.0  0
 89L  CONST_28  C16  C17  C22  C21   180.00   0.0  0
 89L  CONST_29  C12  C13  C3   C2    180.00   0.0  0
 89L  CONST_30  C19  C18  C17  C16   180.00   0.0  0
 89L  CONST_31  O23  C22  C17  C18   180.00   0.0  0
 89L  CONST_32  H5   C13  C3   C4    180.00   0.0  0
 89L  CONST_33  H16  C12  C6   C5    180.00   0.0  0
 89L  CONST_34  H1   C4   C5   C6    180.00   0.0  0
 89L  CONST_35  H3   C8   C7   C6      0.00   0.0  0
 89L  CONST_36  H2   C5   C6   C7      0.00   0.0  0
 89L  CONST_37  H15  C9   C8   C7    180.00   0.0  0
 89L  CONST_38  H4   C10  O11  C7    180.00   0.0  0
 89L  CONST_39  H10  C21  C22  C17   180.00   0.0  0
 89L  CONST_40  H20  C19  C18  C17   180.00   0.0  0
 89L  CONST_41  H19  C18  C19  C20   180.00   0.0  0
 89L  CONST_42  H9   C20  C21  C22   180.00   0.0  0
 89L  CONST_43  C3   C2   N14  C15     0.00   0.0  0
 89L  CONST_44  C16  N14  C2   C3    180.00   0.0  0
 89L  CONST_45  O1   C2   N14  C15   180.00   0.0  0
 89L  CONST_46  C16  N14  C2   O1      0.00   0.0  0
 89L  CONST_47  H27  O32  C30  C29   180.00   0.0  0
 89L  Var_01    N14  C2   C3   C4   -128.83  30.0  2
 89L  Var_02    N14  C16  C17  C22    60.24  30.0  2
 89L  Var_03    C17  C16  N14  C15    55.04  30.0  3
 89L  Var_04    C25  C24  O23  C22   166.95  30.0  1
 89L  Var_05    C28  C26  C25  C24  -174.89   0.0  2
 89L  Var_06    O23  C24  C25  C26   104.44  30.0  3
 89L  Var_07    C30  C29  C28  C26  -168.63  30.0  1
 89L  Var_08    O31  C30  C29  C28    10.24  30.0  1
 89L  Var_09    C29  C28  C26  C25   107.36  30.0  2
 89L  Var_10    H22  C27  C26  C28    63.11  30.0  3
 89L  Var_11    H6   C15  N14  C2   -105.44  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
 89L  plan-1  C6   0.020
 89L  plan-1  C7   0.020
 89L  plan-1  C8   0.020
 89L  plan-1  C10  0.020
 89L  plan-1  C9   0.020
 89L  plan-1  O11  0.020
 89L  plan-1  H3   0.020
 89L  plan-1  H4   0.020
 89L  plan-1  H15  0.020
 89L  plan-2  C17  0.020
 89L  plan-2  C20  0.020
 89L  plan-2  C21  0.020
 89L  plan-2  C22  0.020
 89L  plan-2  C16  0.020
 89L  plan-2  C18  0.020
 89L  plan-2  C19  0.020
 89L  plan-2  O23  0.020
 89L  plan-2  H9   0.020
 89L  plan-2  H10  0.020
 89L  plan-2  H19  0.020
 89L  plan-2  H20  0.020
 89L  plan-3  C4   0.020
 89L  plan-3  C5   0.020
 89L  plan-3  C6   0.020
 89L  plan-3  C7   0.020
 89L  plan-3  C13  0.020
 89L  plan-3  C3   0.020
 89L  plan-3  C12  0.020
 89L  plan-3  H1   0.020
 89L  plan-3  H2   0.020
 89L  plan-3  H5   0.020
 89L  plan-3  H16  0.020
 89L  plan-3  C2   0.020
 89L  plan-4  C15  0.020
 89L  plan-4  O1   0.020
 89L  plan-4  C3   0.020
 89L  plan-4  N14  0.020
 89L  plan-4  C16  0.020
 89L  plan-4  C2   0.020
 89L  plan-5  C29  0.020
 89L  plan-5  C30  0.020
 89L  plan-5  O32  0.020
 89L  plan-5  O31  0.020
 89L  plan-5  H27  0.020
 89L  plan-6  C24  0.020
 89L  plan-6  C26  0.020
 89L  plan-6  C28  0.020
 89L  plan-6  C25  0.020
 89L  plan-6  C27  0.020
 89L  plan-6  H21  0.020

