# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:42:02 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: methyl 3-chloro-2-(2-{1-[(2-ethoxyphenyl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC
#
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
 V2C  V2C  'methyl 3-chloro-2-(2-{1-[(2-ethoxyphenyl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate'  ligand  53  30  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V2C
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
 V2C  O01  O   OH1   0  -0.616  -5.4429   0.3508  -1.3917
 V2C  C02  C   CR6   0   0.418  -4.4704  -0.2798  -0.7185
 V2C  C03  C   CR16  0  -0.501  -4.5002  -1.6459  -0.4923
 V2C  C04  C   CR6   0   0.466  -3.4606  -2.2583   0.1938
 V2C  O05  O   OH1   0  -0.606  -3.5463  -3.5752   0.3945
 V2C  C06  C   CR6   0  -0.291  -2.3885  -1.4794   0.6358
 V2C  C08  C   CR6   0   0.249  -2.3304  -0.1078   0.4068
 V2C  C09  C   CH2   0  -0.547  -1.1542   0.6985   0.8834
 V2C  C10  C   CH2   0  -0.523   0.0066   0.6951  -0.1274
 V2C  C11  C   CR5   0   0.445   1.1536   1.4972   0.3829
 V2C  N12  N   N     0  -0.457   1.2148   2.8062   0.3406
 V2C  C13  C   CR15  0  -0.241   2.3608   3.1504   1.0000
 V2C  C14  C   CR15  0  -0.087   2.9981   2.0319   1.4448
 V2C  N15  N   NR5   0  -0.430   2.2203   0.9795   1.0455
 V2C  C16  C   CH2   0  -0.412   2.5145  -0.4262   1.2795
 V2C  C17  C   CR6   0   0.031   3.0138  -1.1587   0.0601
 V2C  C18  C   CR16  0  -0.289   2.2715  -2.1927  -0.4919
 V2C  C22  C   CR16  0  -0.278   2.7053  -2.8858  -1.6159
 V2C  C23  C   CR16  0  -0.248   3.9112  -2.5342  -2.1965
 V2C  C24  C   CR16  0  -0.383   4.6853  -1.5135  -1.6573
 V2C  C25  C   CR6   0   0.383   4.2477  -0.8308  -0.5247
 V2C  C26  C   CR6   0  -0.217  -3.3911   0.4912  -0.2747
 V2C  C27  C   C     0   0.513  -3.3840   1.9515  -0.5762
 V2C  O28  O   O2    0  -0.435  -4.3686   2.5813   0.0398
 V2C  C29  C   CH3   0  -0.426  -4.5182   3.9798  -0.2162
 V2C  O30  O   O     0  -0.429  -2.5795   2.4955  -1.2903
 V2C  CL7  CL  CL    0  -0.109  -1.1269  -2.2923   1.5163
 V2C  H1   H   HOH1  0   0.485  -6.1249  -0.2723  -1.6684
 V2C  H2   H   HCR6  0   0.294  -5.3269  -2.2496  -0.8486
 V2C  H3   H   HOH1  0   0.473  -2.7621  -3.9182   0.8427
 V2C  H4   H   HCH2  0   0.274  -1.4493   1.7303   1.0734
 V2C  H5   H   HCH2  0   0.270  -0.8056   0.3093   1.8416
 V2C  H6   H   HCH2  0   0.264   0.3109  -0.3272  -0.3537
 V2C  H7   H   HCH2  0   0.279  -0.3339   1.1332  -1.0647
 V2C  H8   H   HCR5  0   0.244   2.6669   4.1787   1.1175
 V2C  H9   H   HCR5  0   0.278   3.9148   1.8899   1.9901
 V2C  H10  H   HCH2  0   0.290   3.2433  -0.4700   2.0889
 V2C  H11  H   HCH2  0   0.272   1.6138  -0.9135   1.6541
 V2C  H12  H   HCR6  0   0.240   1.3311  -2.4698  -0.0305
 V2C  H13  H   HCR6  0   0.254   2.1048  -3.6855  -2.0280
 V2C  H14  H   HCR6  0   0.260   4.2670  -3.0559  -3.0757
 V2C  H15  H   HCR6  0   0.281   5.6296  -1.2694  -2.1240
 V2C  H17  H   HCH3  0   0.242  -4.7163   4.1697  -1.2707
 V2C  H18  H   HCH3  0   0.254  -5.3700   4.3005   0.3756
 V2C  H19  H   HCH3  0   0.242  -3.6334   4.5372   0.0899
 V2C  O1   O   O2    0  -0.465   4.9451   0.1454   0.0774
 V2C  C2   C   CH2   0  -0.188   6.1723   0.5806  -0.4922
 V2C  C3   C   CH3   0  -0.682   6.7240   1.6918   0.3677
 V2C  H16  H   HCH2  0   0.225   6.8819  -0.2518  -0.5435
 V2C  H20  H   HCH2  0   0.226   6.0060   0.9354  -1.5148
 V2C  H21  H   HCH3  0   0.234   6.0396   2.5388   0.4107
 V2C  H22  H   HCH3  0   0.235   6.9203   1.3502   1.3840
 V2C  H23  H   HCH3  0   0.240   7.6653   2.0394  -0.0568

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
 V2C  C23  C22  aromatic  1.384  0.020  1.384
 V2C  C23  C24  aromatic  1.390  0.020  1.390
 V2C  C22  C18  aromatic  1.390  0.020  1.390
 V2C  C24  C25  aromatic  1.393  0.020  1.393
 V2C  C18  C17  aromatic  1.387  0.020  1.387
 V2C  C25  C17  aromatic  1.404  0.020  1.404
 V2C  C17  C16  single    1.508  0.020  1.508
 V2C  C14  N15  aromatic  1.368  0.020  1.368
 V2C  C14  C13  aromatic  1.362  0.020  1.362
 V2C  C16  N15  single    1.455  0.020  1.455
 V2C  N15  C11  aromatic  1.358  0.020  1.358
 V2C  C13  N12  aromatic  1.366  0.020  1.366
 V2C  C11  N12  aromatic  1.311  0.020  1.311
 V2C  C11  C10  single    1.490  0.020  1.490
 V2C  CL7  C06  single    1.740  0.020  1.740
 V2C  C10  C09  single    1.539  0.020  1.539
 V2C  C09  C08  single    1.504  0.020  1.504
 V2C  C06  C08  aromatic  1.392  0.020  1.392
 V2C  C06  C04  aromatic  1.397  0.020  1.397
 V2C  C08  C26  aromatic  1.396  0.020  1.396
 V2C  O05  C04  single    1.335  0.020  1.335
 V2C  C29  O28  single    1.430  0.020  1.430
 V2C  C04  C03  aromatic  1.388  0.020  1.388
 V2C  O28  C27  single    1.321  0.020  1.321
 V2C  C26  C27  single    1.491  0.020  1.491
 V2C  C26  C02  aromatic  1.399  0.020  1.399
 V2C  C27  O30  double    1.205  0.020  1.205
 V2C  C03  C02  aromatic  1.385  0.020  1.385
 V2C  C02  O01  single    1.340  0.020  1.340
 V2C  O01  H1   single    0.850  0.020  0.980
 V2C  C03  H2   single    0.930  0.020  1.080
 V2C  O05  H3   single    0.850  0.020  0.980
 V2C  C09  H4   single    0.970  0.020  1.090
 V2C  C09  H5   single    0.970  0.020  1.090
 V2C  C10  H6   single    0.970  0.020  1.090
 V2C  C10  H7   single    0.970  0.020  1.090
 V2C  C13  H8   single    0.930  0.020  1.080
 V2C  C14  H9   single    0.930  0.020  1.080
 V2C  C16  H10  single    0.970  0.020  1.090
 V2C  C16  H11  single    0.970  0.020  1.090
 V2C  C18  H12  single    0.930  0.020  1.080
 V2C  C22  H13  single    0.930  0.020  1.080
 V2C  C23  H14  single    0.930  0.020  1.080
 V2C  C24  H15  single    0.930  0.020  1.080
 V2C  C29  H17  single    0.970  0.020  1.090
 V2C  C29  H18  single    0.970  0.020  1.090
 V2C  C29  H19  single    0.970  0.020  1.090
 V2C  C25  O1   single    1.342  0.020  1.342
 V2C  O1   C2   single    1.421  0.020  1.421
 V2C  C2   C3   single    1.510  0.020  1.510
 V2C  C2   H16  single    0.970  0.020  1.090
 V2C  C2   H20  single    0.970  0.020  1.090
 V2C  C3   H21  single    0.970  0.020  1.090
 V2C  C3   H22  single    0.970  0.020  1.090
 V2C  C3   H23  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
 V2C  H1   O01  C02  110.69  3.000
 V2C  C26  C02  C03  120.57  3.000
 V2C  C03  C02  O01  122.03  3.000
 V2C  C26  C02  O01  117.38  3.000
 V2C  H2   C03  C04  119.21  3.000
 V2C  H2   C03  C02  120.80  3.000
 V2C  C04  C03  C02  119.98  3.000
 V2C  C06  C04  O05  123.49  3.000
 V2C  O05  C04  C03  117.48  3.000
 V2C  C06  C04  C03  119.03  3.000
 V2C  H3   O05  C04  111.58  3.000
 V2C  CL7  C06  C08  120.89  3.000
 V2C  C08  C06  C04  121.97  3.000
 V2C  CL7  C06  C04  117.14  3.000
 V2C  C26  C08  C09  121.27  3.000
 V2C  C26  C08  C06  118.13  3.000
 V2C  C09  C08  C06  120.60  3.000
 V2C  H5   C09  H4   105.72  3.000
 V2C  H5   C09  C10  109.57  3.000
 V2C  H4   C09  C10  108.71  3.000
 V2C  H5   C09  C08  109.69  3.000
 V2C  H4   C09  C08  110.56  3.000
 V2C  C10  C09  C08  112.37  3.000
 V2C  H7   C10  H6   106.60  3.000
 V2C  H7   C10  C11  108.60  3.000
 V2C  H6   C10  C11  111.16  3.000
 V2C  H7   C10  C09  109.18  3.000
 V2C  H6   C10  C09  110.41  3.000
 V2C  C11  C10  C09  110.76  3.000
 V2C  N15  C11  N12  111.07  3.000
 V2C  N12  C11  C10  124.22  3.000
 V2C  N15  C11  C10  124.51  3.000
 V2C  C13  N12  C11  105.97  3.000
 V2C  H8   C13  C14  127.89  3.000
 V2C  H8   C13  N12  122.04  3.000
 V2C  C14  C13  N12  110.07  3.000
 V2C  H9   C14  N15  122.05  3.000
 V2C  H9   C14  C13  132.26  3.000
 V2C  N15  C14  C13  105.69  3.000
 V2C  C16  N15  C14  125.53  3.000
 V2C  C16  N15  C11  127.26  3.000
 V2C  C14  N15  C11  107.20  3.000
 V2C  H11  C16  H10  106.21  3.000
 V2C  H11  C16  C17  109.53  3.000
 V2C  H10  C16  C17  111.08  3.000
 V2C  H11  C16  N15  108.66  3.000
 V2C  H10  C16  N15  107.06  3.000
 V2C  C17  C16  N15  113.97  3.000
 V2C  C25  C17  C18  118.59  3.000
 V2C  C25  C17  C16  120.95  3.000
 V2C  C18  C17  C16  120.45  3.000
 V2C  H12  C18  C22  119.19  3.000
 V2C  H12  C18  C17  119.04  3.000
 V2C  C22  C18  C17  121.77  3.000
 V2C  H13  C22  C23  120.78  3.000
 V2C  H13  C22  C18  120.24  3.000
 V2C  C23  C22  C18  118.98  3.000
 V2C  H14  C23  C24  119.08  3.000
 V2C  H14  C23  C22  120.32  3.000
 V2C  C24  C23  C22  120.61  3.000
 V2C  H15  C24  C25  120.98  3.000
 V2C  H15  C24  C23  118.99  3.000
 V2C  C25  C24  C23  120.03  3.000
 V2C  O1   C25  C24  123.91  3.000
 V2C  O1   C25  C17  116.07  3.000
 V2C  C24  C25  C17  120.01  3.000
 V2C  C27  C26  C08  121.02  3.000
 V2C  C27  C26  C02  118.65  3.000
 V2C  C08  C26  C02  120.31  3.000
 V2C  O30  C27  O28  123.95  3.000
 V2C  O30  C27  C26  124.40  3.000
 V2C  O28  C27  C26  111.66  3.000
 V2C  C29  O28  C27  117.44  3.000
 V2C  H19  C29  H18  109.45  3.000
 V2C  H19  C29  H17  109.29  3.000
 V2C  H18  C29  H17  109.47  3.000
 V2C  H19  C29  O28  111.42  3.000
 V2C  H18  C29  O28  105.87  3.000
 V2C  H17  C29  O28  111.27  3.000
 V2C  C2   O1   C25  119.44  3.000
 V2C  H20  C2   H16  107.52  3.000
 V2C  H20  C2   C3   110.42  3.000
 V2C  H16  C2   C3   110.45  3.000
 V2C  H20  C2   O1   110.02  3.000
 V2C  H16  C2   O1   110.22  3.000
 V2C  C3   C2   O1   108.22  3.000
 V2C  H23  C3   H22  107.92  3.000
 V2C  H23  C3   H21  108.06  3.000
 V2C  H22  C3   H21  108.66  3.000
 V2C  H23  C3   C2   109.18  3.000
 V2C  H22  C3   C2   111.49  3.000
 V2C  H21  C3   C2   111.41  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
 V2C  CONST_01  C06  C08  C26  C02     0.00   0.0  0
 V2C  CONST_02  C06  C04  C03  C02     0.00   0.0  0
 V2C  CONST_03  C08  C06  C04  C03     0.00   0.0  0
 V2C  CONST_04  C08  C26  C02  C03     0.00   0.0  0
 V2C  CONST_05  C26  C08  C06  C04     0.00   0.0  0
 V2C  CONST_06  C26  C02  C03  C04     0.00   0.0  0
 V2C  CONST_07  C13  C14  N15  C11     0.00   0.0  0
 V2C  CONST_08  C14  C13  N12  C11     0.00   0.0  0
 V2C  CONST_09  N15  C14  C13  N12     0.00   0.0  0
 V2C  CONST_10  C14  N15  C11  N12     0.00   0.0  0
 V2C  CONST_11  N15  C11  N12  C13     0.00   0.0  0
 V2C  CONST_12  C23  C22  C18  C17     0.00   0.0  0
 V2C  CONST_13  C23  C24  C25  C17     0.00   0.0  0
 V2C  CONST_14  C24  C23  C22  C18     0.00   0.0  0
 V2C  CONST_15  C24  C25  C17  C18     0.00   0.0  0
 V2C  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 V2C  CONST_17  C25  C17  C18  C22     0.00   0.0  0
 V2C  CONST_18  C08  C26  C02  O01   180.00   0.0  0
 V2C  CONST_19  C04  C03  C02  O01   180.00   0.0  0
 V2C  CONST_20  C09  C08  C26  C02   180.00   0.0  0
 V2C  CONST_21  O05  C04  C03  C02   180.00   0.0  0
 V2C  CONST_22  CL7  C06  C04  C03   180.00   0.0  0
 V2C  CONST_23  C27  C26  C02  C03   180.00   0.0  0
 V2C  CONST_24  C09  C08  C06  C04   180.00   0.0  0
 V2C  CONST_25  C08  C06  C04  O05   180.00   0.0  0
 V2C  CONST_26  C27  C26  C08  C06   180.00   0.0  0
 V2C  CONST_27  C14  N15  C11  C10   180.00   0.0  0
 V2C  CONST_28  C13  N12  C11  C10   180.00   0.0  0
 V2C  CONST_29  C16  N15  C11  N12   180.00   0.0  0
 V2C  CONST_30  C16  N15  C14  C13   180.00   0.0  0
 V2C  CONST_31  C22  C18  C17  C16   180.00   0.0  0
 V2C  CONST_32  C24  C25  C17  C16   180.00   0.0  0
 V2C  CONST_33  O1   C25  C17  C18   180.00   0.0  0
 V2C  CONST_34  O1   C25  C24  C23   180.00   0.0  0
 V2C  CONST_35  CL7  C06  C08  C26   180.00   0.0  0
 V2C  CONST_36  H2   C03  C04  C06   180.00   0.0  0
 V2C  CONST_37  H9   C14  N15  C11   180.00   0.0  0
 V2C  CONST_38  H8   C13  N12  C11   180.00   0.0  0
 V2C  CONST_39  H13  C22  C18  C17   180.00   0.0  0
 V2C  CONST_40  H15  C24  C25  C17   180.00   0.0  0
 V2C  CONST_41  H14  C23  C22  C18   180.00   0.0  0
 V2C  CONST_42  H12  C18  C22  C23   180.00   0.0  0
 V2C  Var_01    C17  C16  N15  C11    74.43  30.0  3
 V2C  Var_02    C18  C17  C16  N15  -115.73  30.0  2
 V2C  Var_03    O28  C27  C26  C02    65.27  30.0  2
 V2C  Var_04    C10  C09  C08  C06    85.95  30.0  2
 V2C  Var_05    C11  C10  C09  C08  -179.70  30.0  1
 V2C  Var_06    N15  C11  C10  C09    95.35  30.0  2
 V2C  Var_07    C3   C2   O1   C25   178.99  30.0  3
 V2C  Var_08    H17  C29  O28  C27    61.09  30.0  3
 V2C  Var_09    H21  C3   C2   O1    -60.59  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
 V2C  plan-1  C10  0.020
 V2C  plan-1  C11  0.020
 V2C  plan-1  N12  0.020
 V2C  plan-1  C13  0.020
 V2C  plan-1  C14  0.020
 V2C  plan-1  N15  0.020
 V2C  plan-1  C16  0.020
 V2C  plan-1  H8   0.020
 V2C  plan-1  H9   0.020
 V2C  plan-2  O01  0.020
 V2C  plan-2  C02  0.020
 V2C  plan-2  C03  0.020
 V2C  plan-2  C04  0.020
 V2C  plan-2  O05  0.020
 V2C  plan-2  C06  0.020
 V2C  plan-2  C08  0.020
 V2C  plan-2  C09  0.020
 V2C  plan-2  C26  0.020
 V2C  plan-2  C27  0.020
 V2C  plan-2  CL7  0.020
 V2C  plan-2  H2   0.020
 V2C  plan-3  C16  0.020
 V2C  plan-3  C17  0.020
 V2C  plan-3  C18  0.020
 V2C  plan-3  C22  0.020
 V2C  plan-3  C23  0.020
 V2C  plan-3  C24  0.020
 V2C  plan-3  C25  0.020
 V2C  plan-3  H12  0.020
 V2C  plan-3  H13  0.020
 V2C  plan-3  H14  0.020
 V2C  plan-3  H15  0.020
 V2C  plan-3  O1   0.020
 V2C  plan-4  C26  0.020
 V2C  plan-4  C27  0.020
 V2C  plan-4  O28  0.020
 V2C  plan-4  O30  0.020

