# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 20:01:34 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 6-[2-({[4-(furan-2-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)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
 7V1  7V1  '6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid'  ligand  63  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7V1
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
 7V1  C4   C  CR16   0  -0.291  -1.1463  -5.4986  -0.3458
 7V1  C5   C  CR6    0   0.019  -1.1924  -4.1494  -0.6578
 7V1  C6   C  CH2    0  -0.402  -0.3926  -3.5930  -1.8046
 7V1  C7   C  CH2    0  -0.172  -2.7757  -1.0793   0.5095
 7V1  C8   C  CH2    0  -0.452  -2.5671   0.2999  -0.0781
 7V1  C10  C  CH2    0  -0.404  -3.0530   2.7736   0.2162
 7V1  C13  C  CH1    0  -0.096   1.7208  -3.3355  -0.5541
 7V1  C15  C  CR6    0  -0.079   1.5667  -0.4169  -1.2105
 7V1  C17  C  CR16   0  -0.243   1.3319   0.0064   0.0929
 7V1  C20  C  CR16   0  -0.292   3.2796   1.2684  -1.4197
 7V1  C21  C  CH3    0  -0.667   3.1293  -3.0757  -1.0771
 7V1  C22  C  CH3    0  -0.652   1.6327  -3.1165   0.9533
 7V1  C24  C  CR15   0  -0.388   3.7963   3.3544   1.7219
 7V1  C26  C  CR15   0   0.001   5.3713   4.3081   0.4836
 7V1  N    N  NT     0  -0.448   0.6591  -2.6894  -1.3497
 7V1  C    C  CR6    0   0.372  -1.9956  -3.3019   0.1231
 7V1  O    O  O2     0  -0.467  -2.0015  -2.0061  -0.2346
 7V1  C1   C  CR16   0  -0.383  -2.7193  -3.8192   1.1935
 7V1  O1   O  O      0  -0.610  -2.5407   5.5274  -0.0647
 7V1  C2   C  CR16   0  -0.252  -2.6500  -5.1779   1.4854
 7V1  O2   O  OC    -1  -0.634  -4.4043   6.1316   0.9918
 7V1  C3   C  CR16   0  -0.275  -1.8693  -6.0257   0.7195
 7V1  O3   O  O      0  -0.488  -0.0163  -1.0716  -2.7887
 7V1  O4   O  O      0  -0.416   4.7879   3.3465  -0.2575
 7V1  C9   C  CH2    0  -0.421  -3.3765   1.3542   0.6678
 7V1  C11  C  CH2    0  -0.579  -3.8757   3.8216   0.9469
 7V1  C12  C  C      0   0.409  -3.5781   5.2872   0.5834
 7V1  C14  C  C      0   0.526   0.6837  -1.4366  -1.8517
 7V1  C16  C  CR16   0  -0.250   2.5273   0.2454  -1.9685
 7V1  C18  C  CR16   0  -0.315   2.0632   1.0466   0.6383
 7V1  C19  C  CR6    0   0.013   3.0586   1.6864  -0.1035
 7V1  C23  C  CR5    0   0.397   3.8278   2.7638   0.4943
 7V1  C25  C  CR15   0  -0.330   4.8035   4.3607   1.7116
 7V1  H3   H  HCR6   0   0.251  -0.5262  -6.1516  -0.9493
 7V1  H5   H  HCH2   0   0.262   0.0553  -4.4194  -2.3637
 7V1  H4   H  HCH2   0   0.277  -1.0358  -3.0553  -2.4976
 7V1  H6   H  HCH2   0   0.217  -2.4683  -1.0877   1.5620
 7V1  H7   H  HCH2   0   0.221  -3.8364  -1.3564   0.4755
 7V1  H9   H  HCH2   0   0.224  -1.5045   0.5553  -0.0310
 7V1  H8   H  HCH2   0   0.227  -2.8419   0.2964  -1.1364
 7V1  H13  H  HCH2   0   0.204  -1.9880   2.9630   0.3730
 7V1  H12  H  HCH2   0   0.203  -3.2189   2.8576  -0.8625
 7V1  H16  H  HCH1   0   0.257   1.5389  -4.4003  -0.7151
 7V1  H18  H  HCR6   0   0.274   0.5601  -0.4660   0.6859
 7V1  H20  H  HCR6   0   0.258   4.0343   1.7451  -2.0304
 7V1  H23  H  HCH3   0   0.237   3.5050  -2.0874  -0.8184
 7V1  H21  H  HCH3   0   0.241   3.8072  -3.8051  -0.6320
 7V1  H22  H  HCH3   0   0.238   3.1826  -3.1940  -2.1600
 7V1  H24  H  HCH3   0   0.231   1.9964  -2.1345   1.2494
 7V1  H25  H  HCH3   0   0.240   0.6128  -3.2337   1.3181
 7V1  H26  H  HCH3   0   0.235   2.2528  -3.8603   1.4551
 7V1  H27  H  HCR5   0   0.264   3.1374   3.1096   2.5394
 7V1  H29  H  HCR5   0   0.281   6.1646   4.8661   0.0142
 7V1  H    H  HCR6   0   0.279  -3.3415  -3.1816   1.8065
 7V1  H1   H  HCR6   0   0.257  -3.2167  -5.5656   2.3223
 7V1  H2   H  HCR6   0   0.250  -1.8167  -7.0821   0.9461
 7V1  H11  H  HCH2   0   0.213  -4.4462   1.1591   0.5356
 7V1  H10  H  HCH2   0   0.210  -3.1839   1.2681   1.7432
 7V1  H14  H  HCH2   0   0.211  -4.9434   3.6334   0.7905
 7V1  H15  H  HCH2   0   0.220  -3.7244   3.7103   2.0284
 7V1  H17  H  HCR6   0   0.263   2.7090  -0.0536  -2.9930
 7V1  H19  H  HCR6   0   0.254   1.8527   1.3586   1.6530
 7V1  H28  H  HCR5   0   0.268   5.0674   5.0312   2.5129

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
 7V1  O1   C12  deloc     1.247  0.020  1.247
 7V1  O2   C12  deloc     1.250  0.020  1.250
 7V1  C12  C11  single    1.539  0.020  1.539
 7V1  C22  C13  single    1.526  0.020  1.526
 7V1  C2   C1   aromatic  1.391  0.020  1.391
 7V1  C2   C3   aromatic  1.384  0.020  1.384
 7V1  C11  C10  single    1.520  0.020  1.520
 7V1  C1   C    aromatic  1.392  0.020  1.392
 7V1  C13  C21  single    1.525  0.020  1.525
 7V1  C13  N    single    1.476  0.020  1.476
 7V1  C9   C10  single    1.524  0.020  1.524
 7V1  C9   C8   single    1.524  0.020  1.524
 7V1  C3   C4   aromatic  1.391  0.020  1.391
 7V1  C7   O    single    1.418  0.020  1.418
 7V1  C7   C8   single    1.514  0.020  1.514
 7V1  C    O    single    1.344  0.020  1.344
 7V1  C    C5   aromatic  1.405  0.020  1.405
 7V1  C4   C5   aromatic  1.386  0.020  1.386
 7V1  C5   C6   single    1.505  0.020  1.505
 7V1  N    C6   single    1.459  0.020  1.459
 7V1  N    C14  single    1.350  0.020  1.350
 7V1  O3   C14  double    1.225  0.020  1.225
 7V1  C14  C15  single    1.494  0.020  1.494
 7V1  C15  C16  aromatic  1.391  0.020  1.391
 7V1  C15  C17  aromatic  1.390  0.020  1.390
 7V1  C16  C20  aromatic  1.383  0.020  1.383
 7V1  C17  C18  aromatic  1.384  0.020  1.384
 7V1  C20  C19  aromatic  1.399  0.020  1.399
 7V1  C18  C19  aromatic  1.397  0.020  1.397
 7V1  C19  C23  single    1.452  0.020  1.452
 7V1  C23  O4   aromatic  1.352  0.020  1.352
 7V1  C23  C24  aromatic  1.363  0.020  1.363
 7V1  O4   C26  aromatic  1.347  0.020  1.347
 7V1  C24  C25  aromatic  1.424  0.020  1.424
 7V1  C26  C25  aromatic  1.354  0.020  1.354
 7V1  C4   H3   single    0.930  0.020  1.080
 7V1  C6   H5   single    0.970  0.020  1.090
 7V1  C6   H4   single    0.970  0.020  1.090
 7V1  C7   H6   single    0.970  0.020  1.090
 7V1  C7   H7   single    0.970  0.020  1.090
 7V1  C8   H9   single    0.970  0.020  1.090
 7V1  C8   H8   single    0.970  0.020  1.090
 7V1  C10  H13  single    0.970  0.020  1.090
 7V1  C10  H12  single    0.970  0.020  1.090
 7V1  C13  H16  single    0.970  0.020  1.090
 7V1  C17  H18  single    0.930  0.020  1.080
 7V1  C20  H20  single    0.930  0.020  1.080
 7V1  C21  H23  single    0.970  0.020  1.090
 7V1  C21  H21  single    0.970  0.020  1.090
 7V1  C21  H22  single    0.970  0.020  1.090
 7V1  C22  H24  single    0.970  0.020  1.090
 7V1  C22  H25  single    0.970  0.020  1.090
 7V1  C22  H26  single    0.970  0.020  1.090
 7V1  C24  H27  single    0.930  0.020  1.080
 7V1  C26  H29  single    0.930  0.020  1.080
 7V1  C1   H    single    0.930  0.020  1.080
 7V1  C2   H1   single    0.930  0.020  1.080
 7V1  C3   H2   single    0.930  0.020  1.080
 7V1  C9   H11  single    0.970  0.020  1.090
 7V1  C9   H10  single    0.970  0.020  1.090
 7V1  C11  H14  single    0.970  0.020  1.090
 7V1  C11  H15  single    0.970  0.020  1.090
 7V1  C16  H17  single    0.930  0.020  1.080
 7V1  C18  H19  single    0.930  0.020  1.080
 7V1  C25  H28  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
 7V1  H3   C4   C3   119.69  3.000
 7V1  H3   C4   C5   118.70  3.000
 7V1  C3   C4   C5   121.60  3.000
 7V1  C    C5   C6   120.30  3.000
 7V1  C6   C5   C4   120.93  3.000
 7V1  C    C5   C4   118.77  3.000
 7V1  H4   C6   H5   106.86  3.000
 7V1  H4   C6   N    108.58  3.000
 7V1  H5   C6   N    109.39  3.000
 7V1  H4   C6   C5   110.73  3.000
 7V1  H5   C6   C5   109.14  3.000
 7V1  N    C6   C5   111.99  3.000
 7V1  H7   C7   H6   107.39  3.000
 7V1  H7   C7   O    110.28  3.000
 7V1  H6   C7   O    110.21  3.000
 7V1  H7   C7   C8   110.57  3.000
 7V1  H6   C7   C8   109.94  3.000
 7V1  O    C7   C8   108.45  3.000
 7V1  H8   C8   H9   106.65  3.000
 7V1  H8   C8   C9   110.02  3.000
 7V1  H9   C8   C9   109.47  3.000
 7V1  H8   C8   C7   109.77  3.000
 7V1  H9   C8   C7   109.26  3.000
 7V1  C9   C8   C7   111.54  3.000
 7V1  H12  C10  H13  106.01  3.000
 7V1  H12  C10  C11  109.81  3.000
 7V1  H13  C10  C11  109.82  3.000
 7V1  H12  C10  C9   109.34  3.000
 7V1  H13  C10  C9   109.00  3.000
 7V1  C11  C10  C9   112.63  3.000
 7V1  H16  C13  N    103.15  3.000
 7V1  H16  C13  C22  106.02  3.000
 7V1  N    C13  C22  115.36  3.000
 7V1  H16  C13  C21  105.63  3.000
 7V1  N    C13  C21  113.90  3.000
 7V1  C22  C13  C21  111.58  3.000
 7V1  C16  C15  C14  119.95  3.000
 7V1  C16  C15  C17  118.84  3.000
 7V1  C14  C15  C17  120.69  3.000
 7V1  H18  C17  C18  119.30  3.000
 7V1  H18  C17  C15  120.09  3.000
 7V1  C18  C17  C15  120.60  3.000
 7V1  H20  C20  C19  120.66  3.000
 7V1  H20  C20  C16  118.78  3.000
 7V1  C19  C20  C16  120.56  3.000
 7V1  H22  C21  H21  107.59  3.000
 7V1  H22  C21  H23  108.52  3.000
 7V1  H21  C21  H23  107.20  3.000
 7V1  H22  C21  C13  111.54  3.000
 7V1  H21  C21  C13  108.68  3.000
 7V1  H23  C21  C13  113.08  3.000
 7V1  H26  C22  H25  107.74  3.000
 7V1  H26  C22  H24  107.46  3.000
 7V1  H25  C22  H24  108.59  3.000
 7V1  H26  C22  C13  108.90  3.000
 7V1  H25  C22  C13  111.69  3.000
 7V1  H24  C22  C13  112.28  3.000
 7V1  H27  C24  C25  126.74  3.000
 7V1  H27  C24  C23  126.78  3.000
 7V1  C25  C24  C23  106.47  3.000
 7V1  H29  C26  C25  133.14  3.000
 7V1  H29  C26  O4   116.67  3.000
 7V1  C25  C26  O4   110.19  3.000
 7V1  C14  N    C13  126.42  3.000
 7V1  C14  N    C6   118.15  3.000
 7V1  C13  N    C6   114.55  3.000
 7V1  C1   C    O    124.10  3.000
 7V1  O    C    C5   115.86  3.000
 7V1  C1   C    C5   120.04  3.000
 7V1  C    O    C7   119.51  3.000
 7V1  H    C1   C2   119.04  3.000
 7V1  H    C1   C    121.06  3.000
 7V1  C2   C1   C    119.89  3.000
 7V1  H1   C2   C3   120.25  3.000
 7V1  H1   C2   C1   119.07  3.000
 7V1  C3   C2   C1   120.68  3.000
 7V1  H2   C3   C2   120.65  3.000
 7V1  H2   C3   C4   120.34  3.000
 7V1  C2   C3   C4   119.00  3.000
 7V1  C23  O4   C26  108.02  3.000
 7V1  H10  C9   H11  106.02  3.000
 7V1  H10  C9   C10  109.06  3.000
 7V1  H11  C9   C10  109.72  3.000
 7V1  H10  C9   C8   109.42  3.000
 7V1  H11  C9   C8   109.66  3.000
 7V1  C10  C9   C8   112.73  3.000
 7V1  H15  C11  H14  104.93  3.000
 7V1  H15  C11  C12  107.62  3.000
 7V1  H14  C11  C12  108.57  3.000
 7V1  H15  C11  C10  109.22  3.000
 7V1  H14  C11  C10  109.91  3.000
 7V1  C12  C11  C10  116.00  3.000
 7V1  C11  C12  O2   115.99  3.000
 7V1  C11  C12  O1   117.85  3.000
 7V1  O2   C12  O1   126.14  3.000
 7V1  O3   C14  N    123.40  3.000
 7V1  O3   C14  C15  117.56  3.000
 7V1  N    C14  C15  119.00  3.000
 7V1  H17  C16  C20  119.23  3.000
 7V1  H17  C16  C15  120.00  3.000
 7V1  C20  C16  C15  120.76  3.000
 7V1  H19  C18  C19  120.30  3.000
 7V1  H19  C18  C17  118.91  3.000
 7V1  C19  C18  C17  120.79  3.000
 7V1  C23  C19  C18  119.92  3.000
 7V1  C23  C19  C20  121.69  3.000
 7V1  C18  C19  C20  118.39  3.000
 7V1  C19  C23  O4   117.85  3.000
 7V1  O4   C23  C24  109.31  3.000
 7V1  C19  C23  C24  132.85  3.000
 7V1  H28  C25  C26  126.58  3.000
 7V1  H28  C25  C24  127.42  3.000
 7V1  C26  C25  C24  106.00  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
 7V1  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 7V1  CONST_02  C1   C    C5   C4      0.00   0.0  0
 7V1  CONST_03  C2   C1   C    C5      0.00   0.0  0
 7V1  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 7V1  CONST_05  C19  C20  C16  C15     0.00   0.0  0
 7V1  CONST_06  C19  C18  C17  C15     0.00   0.0  0
 7V1  CONST_07  C20  C16  C15  C17     0.00   0.0  0
 7V1  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 7V1  CONST_09  C23  C19  C18  C17   180.00   0.0  0
 7V1  CONST_10  O4   C23  C19  C20     0.00   0.0  0
 7V1  CONST_11  C24  C23  C19  C20   180.00   0.0  0
 7V1  CONST_12  C18  C19  C23  C24     0.00   0.0  0
 7V1  CONST_13  C26  O4   C23  C24     0.00   0.0  0
 7V1  CONST_14  O4   C26  C25  C24     0.00   0.0  0
 7V1  CONST_15  C19  C23  O4   C26   180.00   0.0  0
 7V1  CONST_16  C23  C24  C25  C26     0.00   0.0  0
 7V1  CONST_17  C3   C2   C1   C       0.00   0.0  0
 7V1  CONST_18  C3   C4   C5   C       0.00   0.0  0
 7V1  CONST_19  C18  C19  C23  O4    180.00   0.0  0
 7V1  CONST_20  C25  C24  C23  O4      0.00   0.0  0
 7V1  CONST_21  C18  C17  C15  C16     0.00   0.0  0
 7V1  CONST_22  C18  C19  C20  C16     0.00   0.0  0
 7V1  CONST_23  C23  C19  C20  C16   180.00   0.0  0
 7V1  CONST_24  C25  C24  C23  C19   180.00   0.0  0
 7V1  CONST_25  C25  C26  O4   C23     0.00   0.0  0
 7V1  CONST_26  O    C    C5   C4    180.00   0.0  0
 7V1  CONST_27  C1   C    C5   C6    180.00   0.0  0
 7V1  CONST_28  C3   C4   C5   C6    180.00   0.0  0
 7V1  CONST_29  C14  C15  C16  C20   180.00   0.0  0
 7V1  CONST_30  C2   C1   C    O     180.00   0.0  0
 7V1  CONST_31  C18  C17  C15  C14   180.00   0.0  0
 7V1  CONST_32  H1   C2   C3   C4    180.00   0.0  0
 7V1  CONST_33  H    C1   C    C5    180.00   0.0  0
 7V1  CONST_34  H2   C3   C4   C5    180.00   0.0  0
 7V1  CONST_35  H20  C20  C16  C15   180.00   0.0  0
 7V1  CONST_36  H19  C18  C17  C15   180.00   0.0  0
 7V1  CONST_37  H17  C16  C15  C17   180.00   0.0  0
 7V1  CONST_38  H29  C26  C25  C24   180.00   0.0  0
 7V1  CONST_39  H27  C24  C25  C26   180.00   0.0  0
 7V1  CONST_40  H3   C4   C5   C     180.00   0.0  0
 7V1  CONST_41  H28  C25  C26  O4    180.00   0.0  0
 7V1  CONST_42  H18  C17  C15  C16   180.00   0.0  0
 7V1  CONST_43  C15  C14  N    C6    180.00   0.0  0
 7V1  CONST_45  O3   C14  N    C6      0.00   0.0  0
 7V1  Var_01    N    C6   C5   C4   -113.43  30.0  2
 7V1  Var_02    C1   C    O    C7      0.47  30.0  1
 7V1  Var_03    N    C14  C15  C17   -65.11  30.0  2
 7V1  Var_04    C13  N    C6   C5     65.78  30.0  1
 7V1  Var_05    H6   C7   O    C      57.87  30.0  1
 7V1  Var_06    C22  C13  N    C6   -102.45  30.0  1
 7V1  Var_07    C10  C9   C8   C7    172.69  30.0  1
 7V1  Var_08    C11  C10  C9   C8    179.17  30.0  3
 7V1  Var_09    O1   C12  C11  C10   -13.54  30.0  3
 7V1  Var_10    C9   C8   C7   O     179.71  30.0  3
 7V1  Var_11    C12  C11  C10  C9    178.07  30.0  2
 7V1  Var_12    H24  C22  C13  C21    53.77  30.0  3
 7V1  Var_13    H23  C21  C13  C22   -55.11  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
 7V1  plan-1  C24  0.020
 7V1  plan-1  C26  0.020
 7V1  plan-1  O4   0.020
 7V1  plan-1  C19  0.020
 7V1  plan-1  C23  0.020
 7V1  plan-1  C25  0.020
 7V1  plan-1  H27  0.020
 7V1  plan-1  H29  0.020
 7V1  plan-1  H28  0.020
 7V1  plan-2  C15  0.020
 7V1  plan-2  C17  0.020
 7V1  plan-2  C20  0.020
 7V1  plan-2  C14  0.020
 7V1  plan-2  C16  0.020
 7V1  plan-2  C18  0.020
 7V1  plan-2  C19  0.020
 7V1  plan-2  C23  0.020
 7V1  plan-2  H18  0.020
 7V1  plan-2  H20  0.020
 7V1  plan-2  H17  0.020
 7V1  plan-2  H19  0.020
 7V1  plan-3  C4   0.020
 7V1  plan-3  C5   0.020
 7V1  plan-3  C6   0.020
 7V1  plan-3  C    0.020
 7V1  plan-3  O    0.020
 7V1  plan-3  C1   0.020
 7V1  plan-3  C2   0.020
 7V1  plan-3  C3   0.020
 7V1  plan-3  H3   0.020
 7V1  plan-3  H    0.020
 7V1  plan-3  H1   0.020
 7V1  plan-3  H2   0.020
 7V1  plan-4  C6   0.020
 7V1  plan-4  C13  0.020
 7V1  plan-4  C15  0.020
 7V1  plan-4  N    0.020
 7V1  plan-4  O3   0.020
 7V1  plan-4  C14  0.020
 7V1  plan-5  O1   0.020
 7V1  plan-5  O2   0.020
 7V1  plan-5  C11  0.020
 7V1  plan-5  C12  0.020

