# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:27:22 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3
#
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
 7V4  7V4  '6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid'  ligand  64  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7V4
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
 7V4  C4   C  CR16  0  -0.291  -1.1881   5.4792   0.3090
 7V4  C5   C  CR6   0   0.020  -1.2515   4.1373   0.6480
 7V4  C6   C  CH2   0  -0.403  -0.4400   3.5861   1.7890
 7V4  C7   C  CH2   0  -0.173  -2.8872   1.0673  -0.4403
 7V4  C8   C  CH2   0  -0.454  -2.6993  -0.2969   0.1894
 7V4  C10  C  CH2   0  -0.419  -3.1722  -2.7713  -0.0623
 7V4  C13  C  CH1   0  -0.095   1.6551   3.2916   0.5162
 7V4  C15  C  CR6   0  -0.081   1.4578   0.3751   1.1813
 7V4  C17  C  CR16  0  -0.245   2.4088  -0.3126   1.9287
 7V4  C20  C  CR16  0  -0.324   1.8962  -1.1011  -0.6734
 7V4  C21  C  CH3   0  -0.667   3.0650   3.0024   1.0195
 7V4  C22  C  CH3   0  -0.652   1.5433   3.0784  -0.9904
 7V4  C24  C  CR15  0  -0.408   4.4246  -3.8564   0.1555
 7V4  C26  C  CR15  0   0.019   4.9407  -4.6642  -0.7953
 7V4  O3   O  O     0  -0.487  -0.0779   1.0682   2.7909
 7V4  C14  C  C     0   0.525   0.6066   1.4138   1.8355
 7V4  C18  C  CR16  0  -0.325   3.1284  -1.3514   1.3650
 7V4  C19  C  CR6   0   0.097   2.8872  -1.7640   0.0525
 7V4  C23  C  CR5   0   0.020   3.6479  -2.8655  -0.5349
 7V4  C25  C  CR15  0  -0.035   3.7759  -3.1678  -1.8552
 7V4  O4   O  O     0  -0.391   4.5534  -4.2521  -2.0202
 7V4  C16  C  CR16  0  -0.245   1.1985  -0.0405  -0.1198
 7V4  N    N  NT    0  -0.449   0.5922   2.6643   1.3251
 7V4  C3   C  CR16  0  -0.274  -1.9161   5.9964  -0.7579
 7V4  C2   C  CR16  0  -0.252  -2.7192   5.1463  -1.4976
 7V4  C1   C  CR16  0  -0.383  -2.8076   3.7951  -1.1770
 7V4  C    C  CR6   0   0.372  -2.0798   3.2886  -0.1046
 7V4  O    O  O2    0  -0.467  -2.1044   2.0014   0.2829
 7V4  C9   C  CH2   0  -0.427  -3.4971  -1.3647  -0.5486
 7V4  C11  C  CH2   0  -0.580  -3.9813  -3.8205  -0.8056
 7V4  C12  C  C     0   0.550  -3.6669  -5.2333  -0.4006
 7V4  O1   O  OH1   0  -0.598  -4.3910  -6.1153  -1.0851
 7V4  O2   O  O     0  -0.446  -2.8620  -5.5569   0.4373
 7V4  H3   H  HCR6  0   0.251  -0.5495   6.1339   0.8908
 7V4  H4   H  HCH2  0   0.262   0.0268   4.4133   2.3312
 7V4  H5   H  HCH2  0   0.276  -1.0774   3.0639   2.4990
 7V4  H6   H  HCH2  0   0.218  -2.5733   1.0415  -1.4908
 7V4  H7   H  HCH2  0   0.223  -3.9446   1.3578  -0.4207
 7V4  H9   H  HCH2  0   0.229  -1.6371  -0.5570   0.1740
 7V4  H8   H  HCH2  0   0.232  -2.9993  -0.2630   1.2400
 7V4  H12  H  HCH2  0   0.226  -2.1042  -2.9586  -0.2002
 7V4  H13  H  HCH2  0   0.229  -3.3647  -2.8445   1.0112
 7V4  H16  H  HCH1  0   0.257   1.4960   4.3593   0.6824
 7V4  H18  H  HCR6  0   0.261   2.6091  -0.0202   2.9518
 7V4  H20  H  HCR6  0   0.254   1.6532  -1.4195  -1.6793
 7V4  H22  H  HCH3  0   0.238   3.4159   2.0067   0.7548
 7V4  H21  H  HCH3  0   0.241   3.7517   3.7182   0.5660
 7V4  H23  H  HCH3  0   0.238   3.1351   3.1179   2.1018
 7V4  H25  H  HCH3  0   0.230   1.8800   2.0888  -1.2933
 7V4  H26  H  HCH3  0   0.240   0.5222   3.2206  -1.3430
 7V4  H24  H  HCH3  0   0.234   2.1748   3.8086  -1.4982
 7V4  H29  H  HCR5  0   0.288   5.5700  -5.5380  -0.7525
 7V4  H19  H  HCR6  0   0.255   3.8864  -1.8462   1.9586
 7V4  H28  H  HCR5  0   0.288   3.3955  -2.7058  -2.7522
 7V4  H17  H  HCR6  0   0.272   0.4277   0.4479  -0.7014
 7V4  H2   H  HCR6  0   0.250  -1.8495   7.0471  -1.0062
 7V4  H1   H  HCR6  0   0.257  -3.2890   5.5265  -2.3358
 7V4  H    H  HCR6  0   0.279  -3.4468   3.1549  -1.7695
 7V4  H10  H  HCH2  0   0.224  -4.5687  -1.1721  -0.4347
 7V4  H11  H  HCH2  0   0.220  -3.2879  -1.2999  -1.6218
 7V4  H15  H  HCH2  0   0.277  -5.0537  -3.6570  -0.6569
 7V4  H14  H  HCH2  0   0.276  -3.8216  -3.7336  -1.8853
 7V4  H30  H  HOH1  0   0.478  -4.1668  -7.0154  -0.8058
 7V4  H27  H  HCR5  0   0.265   4.5639  -3.9589   1.2197

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
 7V4  O2   C12  double    1.206  0.020  1.206
 7V4  O1   C12  single    1.331  0.020  1.331
 7V4  C12  C11  single    1.503  0.020  1.503
 7V4  C22  C13  single    1.526  0.020  1.526
 7V4  C11  C10  single    1.519  0.020  1.519
 7V4  C9   C10  single    1.523  0.020  1.523
 7V4  C9   C8   single    1.524  0.020  1.524
 7V4  C2   C1   aromatic  1.391  0.020  1.391
 7V4  C2   C3   aromatic  1.384  0.020  1.384
 7V4  C1   C    aromatic  1.392  0.020  1.392
 7V4  C13  C21  single    1.525  0.020  1.525
 7V4  C13  N    single    1.476  0.020  1.476
 7V4  C3   C4   aromatic  1.391  0.020  1.391
 7V4  C7   O    single    1.417  0.020  1.417
 7V4  C7   C8   single    1.514  0.020  1.514
 7V4  C    O    single    1.344  0.020  1.344
 7V4  C    C5   aromatic  1.405  0.020  1.405
 7V4  C4   C5   aromatic  1.385  0.020  1.385
 7V4  C5   C6   single    1.505  0.020  1.505
 7V4  N    C6   single    1.460  0.020  1.460
 7V4  N    C14  single    1.351  0.020  1.351
 7V4  O3   C14  double    1.225  0.020  1.225
 7V4  C14  C15  single    1.494  0.020  1.494
 7V4  C15  C17  aromatic  1.391  0.020  1.391
 7V4  C15  C16  aromatic  1.390  0.020  1.390
 7V4  C17  C18  aromatic  1.384  0.020  1.384
 7V4  C16  C20  aromatic  1.385  0.020  1.385
 7V4  C18  C19  aromatic  1.397  0.020  1.397
 7V4  C20  C19  aromatic  1.396  0.020  1.396
 7V4  C19  C23  single    1.462  0.020  1.462
 7V4  C23  C25  aromatic  1.360  0.020  1.360
 7V4  C23  C24  aromatic  1.436  0.020  1.436
 7V4  C25  O4   aromatic  1.344  0.020  1.344
 7V4  C24  C26  aromatic  1.350  0.020  1.350
 7V4  O4   C26  aromatic  1.349  0.020  1.349
 7V4  C4   H3   single    0.930  0.020  1.080
 7V4  C6   H4   single    0.970  0.020  1.090
 7V4  C6   H5   single    0.970  0.020  1.090
 7V4  C7   H6   single    0.970  0.020  1.090
 7V4  C7   H7   single    0.970  0.020  1.090
 7V4  C8   H9   single    0.970  0.020  1.090
 7V4  C8   H8   single    0.970  0.020  1.090
 7V4  C10  H12  single    0.970  0.020  1.090
 7V4  C10  H13  single    0.970  0.020  1.090
 7V4  C13  H16  single    0.970  0.020  1.090
 7V4  C17  H18  single    0.930  0.020  1.080
 7V4  C20  H20  single    0.930  0.020  1.080
 7V4  C21  H22  single    0.970  0.020  1.090
 7V4  C21  H21  single    0.970  0.020  1.090
 7V4  C21  H23  single    0.970  0.020  1.090
 7V4  C22  H25  single    0.970  0.020  1.090
 7V4  C22  H26  single    0.970  0.020  1.090
 7V4  C22  H24  single    0.970  0.020  1.090
 7V4  C24  H27  single    0.930  0.020  1.080
 7V4  C26  H29  single    0.930  0.020  1.080
 7V4  C18  H19  single    0.930  0.020  1.080
 7V4  C25  H28  single    0.930  0.020  1.080
 7V4  C16  H17  single    0.930  0.020  1.080
 7V4  C3   H2   single    0.930  0.020  1.080
 7V4  C2   H1   single    0.930  0.020  1.080
 7V4  C1   H    single    0.930  0.020  1.080
 7V4  C9   H10  single    0.970  0.020  1.090
 7V4  C9   H11  single    0.970  0.020  1.090
 7V4  C11  H15  single    0.970  0.020  1.090
 7V4  C11  H14  single    0.970  0.020  1.090
 7V4  O1   H30  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
 7V4  H3   C4   C3   119.69  3.000
 7V4  H3   C4   C5   118.73  3.000
 7V4  C3   C4   C5   121.58  3.000
 7V4  C    C5   C6   120.20  3.000
 7V4  C6   C5   C4   121.04  3.000
 7V4  C    C5   C4   118.76  3.000
 7V4  H5   C6   H4   106.83  3.000
 7V4  H5   C6   N    108.59  3.000
 7V4  H4   C6   N    109.48  3.000
 7V4  H5   C6   C5   110.78  3.000
 7V4  H4   C6   C5   109.21  3.000
 7V4  N    C6   C5   111.82  3.000
 7V4  H7   C7   H6   107.42  3.000
 7V4  H7   C7   O    110.41  3.000
 7V4  H6   C7   O    110.26  3.000
 7V4  H7   C7   C8   110.54  3.000
 7V4  H6   C7   C8   109.98  3.000
 7V4  O    C7   C8   108.24  3.000
 7V4  H8   C8   H9   106.70  3.000
 7V4  H8   C8   C9   110.10  3.000
 7V4  H9   C8   C9   109.57  3.000
 7V4  H8   C8   C7   109.74  3.000
 7V4  H9   C8   C7   109.20  3.000
 7V4  C9   C8   C7   111.41  3.000
 7V4  H13  C10  H12  106.53  3.000
 7V4  H13  C10  C11  109.91  3.000
 7V4  H12  C10  C11  109.89  3.000
 7V4  H13  C10  C9   109.74  3.000
 7V4  H12  C10  C9   109.05  3.000
 7V4  C11  C10  C9   111.59  3.000
 7V4  H16  C13  N    103.14  3.000
 7V4  H16  C13  C22  106.03  3.000
 7V4  N    C13  C22  115.41  3.000
 7V4  H16  C13  C21  105.66  3.000
 7V4  N    C13  C21  113.86  3.000
 7V4  C22  C13  C21  111.54  3.000
 7V4  C16  C15  C14  120.76  3.000
 7V4  C16  C15  C17  118.84  3.000
 7V4  C14  C15  C17  119.86  3.000
 7V4  H18  C17  C18  119.44  3.000
 7V4  H18  C17  C15  120.04  3.000
 7V4  C18  C17  C15  120.51  3.000
 7V4  H20  C20  C16  118.91  3.000
 7V4  H20  C20  C19  120.19  3.000
 7V4  C16  C20  C19  120.89  3.000
 7V4  H23  C21  H21  107.62  3.000
 7V4  H23  C21  H22  108.52  3.000
 7V4  H21  C21  H22  107.23  3.000
 7V4  H23  C21  C13  111.52  3.000
 7V4  H21  C21  C13  108.69  3.000
 7V4  H22  C21  C13  113.04  3.000
 7V4  H24  C22  H26  107.73  3.000
 7V4  H24  C22  H25  107.46  3.000
 7V4  H26  C22  H25  108.57  3.000
 7V4  H24  C22  C13  108.89  3.000
 7V4  H26  C22  C13  111.72  3.000
 7V4  H25  C22  C13  112.29  3.000
 7V4  H27  C24  C23  127.59  3.000
 7V4  H27  C24  C26  126.08  3.000
 7V4  C23  C24  C26  106.32  3.000
 7V4  H29  C26  O4   116.83  3.000
 7V4  H29  C26  C24  132.87  3.000
 7V4  O4   C26  C24  110.29  3.000
 7V4  N    C14  O3   123.36  3.000
 7V4  O3   C14  C15  117.63  3.000
 7V4  N    C14  C15  118.97  3.000
 7V4  H19  C18  C19  120.08  3.000
 7V4  H19  C18  C17  118.94  3.000
 7V4  C19  C18  C17  120.98  3.000
 7V4  C23  C19  C18  120.68  3.000
 7V4  C23  C19  C20  121.22  3.000
 7V4  C18  C19  C20  118.10  3.000
 7V4  C25  C23  C19  127.32  3.000
 7V4  C25  C23  C24  105.21  3.000
 7V4  C19  C23  C24  127.47  3.000
 7V4  H28  C25  O4   116.58  3.000
 7V4  H28  C25  C23  132.76  3.000
 7V4  O4   C25  C23  110.65  3.000
 7V4  C25  O4   C26  107.52  3.000
 7V4  H17  C16  C20  119.31  3.000
 7V4  H17  C16  C15  120.06  3.000
 7V4  C20  C16  C15  120.60  3.000
 7V4  C14  N    C13  126.37  3.000
 7V4  C14  N    C6   118.17  3.000
 7V4  C13  N    C6   114.53  3.000
 7V4  H2   C3   C2   120.65  3.000
 7V4  H2   C3   C4   120.32  3.000
 7V4  C2   C3   C4   119.03  3.000
 7V4  H1   C2   C1   119.08  3.000
 7V4  H1   C2   C3   120.24  3.000
 7V4  C1   C2   C3   120.68  3.000
 7V4  H    C1   C    121.05  3.000
 7V4  H    C1   C2   119.09  3.000
 7V4  C    C1   C2   119.85  3.000
 7V4  O    C    C1   124.13  3.000
 7V4  O    C    C5   115.78  3.000
 7V4  C1   C    C5   120.09  3.000
 7V4  C    O    C7   119.61  3.000
 7V4  H11  C9   H10  106.17  3.000
 7V4  H11  C9   C10  109.07  3.000
 7V4  H10  C9   C10  109.75  3.000
 7V4  H11  C9   C8   109.46  3.000
 7V4  H10  C9   C8   109.81  3.000
 7V4  C10  C9   C8   112.38  3.000
 7V4  H14  C11  H15  105.36  3.000
 7V4  H14  C11  C12  108.05  3.000
 7V4  H15  C11  C12  107.98  3.000
 7V4  H14  C11  C10  110.49  3.000
 7V4  H15  C11  C10  110.61  3.000
 7V4  C12  C11  C10  113.95  3.000
 7V4  O2   C12  O1   122.87  3.000
 7V4  O1   C12  C11  111.74  3.000
 7V4  O2   C12  C11  125.38  3.000
 7V4  H30  O1   C12  109.97  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
 7V4  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 7V4  CONST_02  C1   C    C5   C4      0.00   0.0  0
 7V4  CONST_03  C2   C1   C    C5      0.00   0.0  0
 7V4  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 7V4  CONST_05  C19  C18  C17  C15     0.00   0.0  0
 7V4  CONST_06  C19  C20  C16  C15     0.00   0.0  0
 7V4  CONST_07  C20  C16  C15  C17     0.00   0.0  0
 7V4  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 7V4  CONST_09  C23  C19  C18  C17   180.00   0.0  0
 7V4  CONST_13  O4   C25  C23  C24     0.00   0.0  0
 7V4  CONST_14  C25  O4   C26  C24     0.00   0.0  0
 7V4  CONST_15  C19  C23  C24  C26   180.00   0.0  0
 7V4  CONST_16  C25  C23  C24  C26     0.00   0.0  0
 7V4  CONST_17  C23  C25  O4   C26     0.00   0.0  0
 7V4  CONST_18  C16  C15  C17  C18     0.00   0.0  0
 7V4  CONST_19  C16  C20  C19  C18     0.00   0.0  0
 7V4  CONST_21  O4   C25  C23  C19   180.00   0.0  0
 7V4  CONST_22  C16  C20  C19  C23   180.00   0.0  0
 7V4  CONST_23  O4   C26  C24  C23     0.00   0.0  0
 7V4  CONST_24  C    C1   C2   C3      0.00   0.0  0
 7V4  CONST_25  C    C5   C4   C3      0.00   0.0  0
 7V4  CONST_26  O    C    C5   C4    180.00   0.0  0
 7V4  CONST_27  C1   C    C5   C6    180.00   0.0  0
 7V4  CONST_28  C3   C4   C5   C6    180.00   0.0  0
 7V4  CONST_29  C14  C15  C16  C20   180.00   0.0  0
 7V4  CONST_30  C18  C17  C15  C14   180.00   0.0  0
 7V4  CONST_31  O    C    C1   C2    180.00   0.0  0
 7V4  CONST_32  H1   C2   C3   C4    180.00   0.0  0
 7V4  CONST_33  H    C1   C    C5    180.00   0.0  0
 7V4  CONST_34  H2   C3   C4   C5    180.00   0.0  0
 7V4  CONST_35  H19  C18  C17  C15   180.00   0.0  0
 7V4  CONST_36  H20  C20  C16  C15   180.00   0.0  0
 7V4  CONST_37  H17  C16  C15  C17   180.00   0.0  0
 7V4  CONST_38  H28  C25  C23  C24   180.00   0.0  0
 7V4  CONST_39  H18  C17  C18  C19   180.00   0.0  0
 7V4  CONST_40  H27  C24  C23  C19     0.00   0.0  0
 7V4  CONST_41  H29  C26  C24  C23   180.00   0.0  0
 7V4  CONST_42  H3   C4   C3   C2    180.00   0.0  0
 7V4  CONST_43  C15  C14  N    C6    180.00   0.0  0
 7V4  CONST_45  O3   C14  N    C6      0.00   0.0  0
 7V4  CONST_47  H30  O1   C12  C11   180.00   0.0  0
 7V4  Var_01    N    C6   C5   C4   -112.93  30.0  2
 7V4  Var_02    C1   C    O    C7      1.43  30.0  1
 7V4  Var_03    N    C14  C15  C17   124.23  30.0  2
 7V4  Var_04    C13  N    C6   C5     66.47  30.0  1
 7V4  Var_05    H6   C7   O    C      58.20  30.0  2
 7V4  Var_06    C22  C13  N    C6   -102.10  30.0  3
 7V4  Var_07    C10  C9   C8   C7    171.82  30.0  1
 7V4  Var_08    C11  C10  C9   C8    179.76  30.0  3
 7V4  Var_09    O2   C12  C11  C10     0.46  30.0  1
 7V4  Var_10    C9   C8   C7   O    -179.16  30.0  3
 7V4  Var_11    C12  C11  C10  C9    177.96  30.0  2
 7V4  Var_12    H25  C22  C13  C21    54.00  30.0  3
 7V4  Var_13    H22  C21  C13  C22   -55.23  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
 7V4  plan-1  C24  0.020
 7V4  plan-1  C26  0.020
 7V4  plan-1  C19  0.020
 7V4  plan-1  C23  0.020
 7V4  plan-1  C25  0.020
 7V4  plan-1  O4   0.020
 7V4  plan-1  H29  0.020
 7V4  plan-1  H28  0.020
 7V4  plan-1  H27  0.020
 7V4  plan-2  C15  0.020
 7V4  plan-2  C17  0.020
 7V4  plan-2  C20  0.020
 7V4  plan-2  C14  0.020
 7V4  plan-2  C18  0.020
 7V4  plan-2  C19  0.020
 7V4  plan-2  C23  0.020
 7V4  plan-2  C16  0.020
 7V4  plan-2  H18  0.020
 7V4  plan-2  H20  0.020
 7V4  plan-2  H19  0.020
 7V4  plan-2  H17  0.020
 7V4  plan-3  C4   0.020
 7V4  plan-3  C5   0.020
 7V4  plan-3  C6   0.020
 7V4  plan-3  C3   0.020
 7V4  plan-3  C2   0.020
 7V4  plan-3  C1   0.020
 7V4  plan-3  C    0.020
 7V4  plan-3  O    0.020
 7V4  plan-3  H3   0.020
 7V4  plan-3  H2   0.020
 7V4  plan-3  H1   0.020
 7V4  plan-3  H    0.020
 7V4  plan-4  C6   0.020
 7V4  plan-4  C13  0.020
 7V4  plan-4  C15  0.020
 7V4  plan-4  O3   0.020
 7V4  plan-4  C14  0.020
 7V4  plan-4  N    0.020
 7V4  plan-5  C11  0.020
 7V4  plan-5  C12  0.020
 7V4  plan-5  O1   0.020
 7V4  plan-5  O2   0.020
 7V4  plan-5  H30  0.020

