# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 16:04:01 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  58  32  .  2021-08-06  2023-02-02
;
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  -0.273  -1.0754   0.9424   0.5103
 89L  C5   C  CR16   0  -0.305  -2.1255   1.7664   0.1461
 89L  C6   C  CR6    0   0.015  -3.4459   1.3562   0.3473
 89L  C7   C  CR5    0   0.395  -4.5708   2.1979  -0.0194
 89L  C8   C  CR15   0  -0.388  -5.9177   2.0661   0.1408
 89L  C10  C  CR15   0   0.001  -5.4804   3.9792  -0.8942
 89L  C13  C  CR16   0  -0.241  -2.6179  -0.7214   1.2700
 89L  C15  C  CH3    0  -0.537  -0.9605  -3.1042   0.2910
 89L  C17  C  C      0  -0.024   1.8114  -4.0218   0.7675
 89L  C20  C  C1     0  -0.253   3.3562  -5.5085  -1.0219
 89L  C21  C  C1     0  -0.382   3.2562  -4.1302  -1.1743
 89L  C22  C  C      0   0.377   2.4908  -3.3826  -0.2823
 89L  C24  C  CH2    0  -0.255   2.7534  -1.3655  -1.5384
 89L  C26  C  C      0   0.139   2.8081   1.1666  -1.3882
 89L  C28  C  CH2    0  -0.498   2.0212   2.4420  -1.2528
 89L  O1   O  O      0  -0.491   0.7300  -0.5456   2.1867
 89L  C3   C  CR6    0  -0.084  -1.3019  -0.3190   1.0512
 89L  C9   C  CR15   0  -0.330  -6.5079   3.2289  -0.4302
 89L  O11  O  O      0  -0.415  -4.3077   3.3636  -0.6502
 89L  C12  C  CR16   0  -0.312  -3.6727   0.1041   0.9259
 89L  N14  N  NT     0  -0.446  -0.0538  -2.4232   1.1909
 89L  C16  C  CH2    0  -0.346   0.9977  -3.2453   1.7705
 89L  C18  C  C1     0  -0.293   1.9254  -5.3988   0.8901
 89L  C19  C  C1     0  -0.272   2.6944  -6.1517   0.0098
 89L  O23  O  O2     0  -0.456   2.3522  -2.0484  -0.3521
 89L  C25  C  C1     0  -0.297   2.1628   0.0004  -1.4710
 89L  C27  C  CH3    0  -0.732   4.2991   1.3228  -1.3758
 89L  C29  C  CH2    0  -0.597   2.1220   3.0334   0.1522
 89L  C30  C  C      0   0.427   1.1433   4.1851   0.4518
 89L  O32  O  OC    -1  -0.625   1.3931   4.8595   1.4720
 89L  O31  O  O      0  -0.598   0.1734   4.3426  -0.3173
 89L  H1   H  HCR6   0   0.281  -0.0629   1.2907   0.3620
 89L  H2   H  HCR6   0   0.261  -1.8905   2.7355  -0.2731
 89L  H3   H  HCR5   0   0.264  -6.4333   1.2443   0.6109
 89L  H4   H  HCR5   0   0.281  -5.4323   4.9298  -1.3996
 89L  H5   H  HCR6   0   0.269  -2.8341  -1.6807   1.7226
 89L  H6   H  HCH3   0   0.241  -1.6666  -3.7386   0.8320
 89L  H7   H  HCH3   0   0.266  -1.5184  -2.4016  -0.3184
 89L  H8   H  HCH3   0   0.259  -0.3934  -3.7400  -0.3885
 89L  H9   H  H      0   0.257   3.9589  -6.0737  -1.7210
 89L  H10  H  H      0   0.278   3.7897  -3.6523  -1.9849
 89L  H11  H  HCH2   0   0.233   3.8437  -1.3494  -1.6197
 89L  H12  H  HCH2   0   0.230   2.3688  -1.9006  -2.4148
 89L  H13  H  HCH2   0   0.226   2.3786   3.1785  -1.9805
 89L  H14  H  HCH2   0   0.232   0.9726   2.2572  -1.4899
 89L  H15  H  HCR5   0   0.268  -7.5563   3.4718  -0.4857
 89L  H16  H  HCR6   0   0.254  -4.6834  -0.2363   1.1102
 89L  H17  H  HCH2   0   0.258   0.5394  -3.9574   2.4644
 89L  H18  H  HCH2   0   0.276   1.6438  -2.5977   2.3596
 89L  H19  H  H      0   0.252   1.3929  -5.8946   1.6935
 89L  H20  H  H      0   0.251   2.7686  -7.2241   0.1304
 89L  H21  H  H      0   0.228   1.0758   0.0180  -1.4708
 89L  H22  H  HCH3   0   0.246   4.6358   1.7504  -0.4292
 89L  H23  H  HCH3   0   0.243   4.8420   0.3926  -1.5272
 89L  H24  H  HCH3   0   0.239   4.6104   2.0209  -2.1563
 89L  H25  H  HCH2   0   0.230   1.9371   2.2406   0.8887
 89L  H26  H  HCH2   0   0.231   3.1401   3.3768   0.3537
 89L  C2   C  C      0   0.541  -0.1205  -1.1143   1.5130

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  deloc     1.248  0.020  1.248
 89L  O32  C30  deloc     1.248  0.020  1.248
 89L  C30  C29  single    1.541  0.020  1.541
 89L  C20  C21  aromatic  1.390  0.020  1.390
 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    1.335  0.020  1.335
 89L  C29  C28  single    1.528  0.020  1.528
 89L  C24  O23  single    1.426  0.020  1.426
 89L  C15  N14  single    1.448  0.020  1.448
 89L  C19  C18  aromatic  1.390  0.020  1.390
 89L  C22  O23  single    1.343  0.020  1.343
 89L  C22  C17  aromatic  1.404  0.020  1.404
 89L  C28  C26  single    1.505  0.020  1.505
 89L  C26  C27  single    1.499  0.020  1.499
 89L  C18  C17  aromatic  1.387  0.020  1.387
 89L  C17  C16  single    1.507  0.020  1.507
 89L  N14  C16  single    1.455  0.020  1.455
 89L  N14  C2   single    1.350  0.020  1.350
 89L  O1   C2   double    1.225  0.020  1.225
 89L  C2   C3   single    1.497  0.020  1.497
 89L  C3   C4   aromatic  1.391  0.020  1.391
 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  1.397  0.020  1.397
 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

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   119.87  3.000
 89L  H1   C4   C5   118.88  3.000
 89L  C3   C4   C5   121.25  3.000
 89L  H2   C5   C6   121.60  3.000
 89L  H2   C5   C4   118.08  3.000
 89L  C6   C5   C4   120.30  3.000
 89L  C12  C6   C7   119.87  3.000
 89L  C7   C6   C5   121.71  3.000
 89L  C12  C6   C5   118.42  3.000
 89L  O11  C7   C8   109.31  3.000
 89L  O11  C7   C6   117.85  3.000
 89L  C8   C7   C6   132.84  3.000
 89L  H3   C8   C9   126.81  3.000
 89L  H3   C8   C7   126.71  3.000
 89L  C9   C8   C7   106.48  3.000
 89L  H4   C10  O11  116.70  3.000
 89L  H4   C10  C9   133.10  3.000
 89L  O11  C10  C9   110.21  3.000
 89L  H5   C13  C12  118.73  3.000
 89L  H5   C13  C3   120.68  3.000
 89L  C12  C13  C3   120.59  3.000
 89L  H8   C15  H7   107.17  3.000
 89L  H8   C15  H6   107.83  3.000
 89L  H7   C15  H6   108.78  3.000
 89L  H8   C15  N14  109.64  3.000
 89L  H7   C15  N14  111.51  3.000
 89L  H6   C15  N14  111.73  3.000
 89L  C18  C17  C16  119.80  3.000
 89L  C16  C17  C22  121.62  3.000
 89L  C18  C17  C22  118.56  3.000
 89L  H9   C20  C19  120.33  3.000
 89L  H9   C20  C21  119.14  3.000
 89L  C19  C20  C21  120.53  3.000
 89L  H10  C21  C22  120.92  3.000
 89L  H10  C21  C20  118.99  3.000
 89L  C22  C21  C20  120.09  3.000
 89L  O23  C22  C21  123.82  3.000
 89L  O23  C22  C17  116.16  3.000
 89L  C21  C22  C17  120.02  3.000
 89L  H12  C24  H11  107.30  3.000
 89L  H12  C24  C25  110.16  3.000
 89L  H11  C24  C25  112.66  3.000
 89L  H12  C24  O23  109.42  3.000
 89L  H11  C24  O23  110.45  3.000
 89L  C25  C24  O23  106.85  3.000
 89L  C27  C26  C25  124.90  3.000
 89L  C27  C26  C28  115.53  3.000
 89L  C25  C26  C28  119.54  3.000
 89L  H14  C28  H13  106.45  3.000
 89L  H14  C28  C29  109.20  3.000
 89L  H13  C28  C29  109.22  3.000
 89L  H14  C28  C26  109.85  3.000
 89L  H13  C28  C26  109.85  3.000
 89L  C29  C28  C26  112.11  3.000
 89L  C2   C3   C13  122.92  3.000
 89L  C13  C3   C4   118.47  3.000
 89L  C2   C3   C4   118.24  3.000
 89L  H15  C9   C10  126.56  3.000
 89L  H15  C9   C8   127.46  3.000
 89L  C10  C9   C8   105.98  3.000
 89L  C10  O11  C7   108.02  3.000
 89L  H16  C12  C13  118.83  3.000
 89L  H16  C12  C6   120.25  3.000
 89L  C13  C12  C6   120.93  3.000
 89L  C16  N14  C2   119.25  3.000
 89L  C2   N14  C15  125.01  3.000
 89L  C16  N14  C15  115.75  3.000
 89L  H18  C16  H17  107.01  3.000
 89L  H18  C16  N14  107.97  3.000
 89L  H17  C16  N14  108.51  3.000
 89L  H18  C16  C17  110.27  3.000
 89L  H17  C16  C17  108.22  3.000
 89L  N14  C16  C17  114.59  3.000
 89L  H19  C18  C19  119.56  3.000
 89L  H19  C18  C17  118.63  3.000
 89L  C19  C18  C17  121.80  3.000
 89L  H20  C19  C18  120.27  3.000
 89L  H20  C19  C20  120.73  3.000
 89L  C18  C19  C20  118.99  3.000
 89L  C24  O23  C22  119.32  3.000
 89L  H21  C25  C26  117.97  3.000
 89L  H21  C25  C24  114.28  3.000
 89L  C26  C25  C24  127.73  3.000
 89L  H24  C27  H23  107.75  3.000
 89L  H24  C27  H22  106.33  3.000
 89L  H23  C27  H22  107.56  3.000
 89L  H24  C27  C26  110.12  3.000
 89L  H23  C27  C26  113.96  3.000
 89L  H22  C27  C26  110.77  3.000
 89L  H26  C29  H25  105.07  3.000
 89L  H26  C29  C30  108.72  3.000
 89L  H25  C29  C30  107.60  3.000
 89L  H26  C29  C28  110.64  3.000
 89L  H25  C29  C28  109.04  3.000
 89L  C30  C29  C28  115.23  3.000
 89L  O31  C30  O32  126.24  3.000
 89L  O32  C30  C29  115.83  3.000
 89L  O31  C30  C29  117.92  3.000
 89L  N14  C2   C3   118.72  3.000
 89L  C3   C2   O1   118.09  3.000
 89L  N14  C2   O1   123.17  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  Var_01    N14  C2   C3   C4   -135.52  30.0  2
 89L  Var_02    N14  C16  C17  C22    56.85  30.0  2
 89L  Var_03    C17  C16  N14  C15    52.49  30.0  3
 89L  Var_04    C25  C24  O23  C22   165.38  30.0  2
 89L  Var_05    C28  C26  C25  C24  -176.61   0.0  2
 89L  Var_06    O23  C24  C25  C26   115.43  30.0  3
 89L  Var_07    C30  C29  C28  C26  -169.04  30.0  1
 89L  Var_08    O31  C30  C29  C28    15.86  30.0  2
 89L  Var_09    C29  C28  C26  C25   107.43  30.0  3
 89L  Var_10    H22  C27  C26  C28    61.58  30.0  3
 89L  Var_11    H6   C15  N14  C2   -105.30  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-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

