# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:51:04 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(4-phenylmethoxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(OCc2ccccc2)cc1
#
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
 IO2  IO2  '2-(4-phenylmethoxyphenyl)ethanoic acid'  ligand  31  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IO2
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
 IO2  C1    C  CR16   0  -0.262   6.0670  -0.2651  -0.5233
 IO2  C2    C  CR16   0  -0.243   5.4174   0.9528  -0.3560
 IO2  C3    C  CR16   0  -0.286   4.1094   0.9852   0.1036
 IO2  C4    C  CR6    0   0.100   3.4345  -0.1971   0.4010
 IO2  C5    C  CR16   0  -0.303   4.0907  -1.4106   0.2297
 IO2  C6    C  CR16   0  -0.241   5.4026  -1.4468  -0.2276
 IO2  C7    C  CH2    0  -0.264   2.0112  -0.1555   0.8702
 IO2  O8    O  O2     0  -0.473   1.2060   0.1897  -0.2460
 IO2  C9    C  C      0   0.360  -0.1256   0.3405  -0.0577
 IO2  C10   C  C1     0  -0.336  -0.8615   0.7691  -1.1638
 IO2  C11   C  C1     0  -0.291  -2.2294   0.9457  -1.0639
 IO2  C12   C  C      0   0.163  -2.9159   0.7076   0.1274
 IO2  C13   C  C1     0  -0.306  -2.1658   0.2868   1.2165
 IO2  C14   C  C1     0  -0.369  -0.7880   0.1009   1.1415
 IO2  C15   C  CH2    0  -0.696  -4.3982   0.8841   0.2152
 IO2  C16   C  C      0   0.419  -5.2255  -0.3352  -0.2639
 IO2  O17   O  OC    -1  -0.627  -6.4617  -0.1673  -0.2718
 IO2  O18   O  O      0  -0.598  -4.6081  -1.3645  -0.5875
 IO2  H1    H  HCR6   0   0.258   7.0887  -0.2908  -0.8800
 IO2  H2    H  HCR6   0   0.258   5.9324   1.8777  -0.5810
 IO2  H3    H  HCR6   0   0.254   3.6118   1.9382   0.2398
 IO2  H5    H  HCR6   0   0.255   3.5759  -2.3365   0.4569
 IO2  H6    H  HCR6   0   0.258   5.9022  -2.3981  -0.3564
 IO2  H7    H  HCH2   0   0.239   1.7163  -1.1295   1.2754
 IO2  H7A   H  HCH2   0   0.237   1.8895   0.5858   1.6681
 IO2  H10   H  H      0   0.253  -0.3517   0.9656  -2.0993
 IO2  H11   H  H      0   0.242  -2.7746   1.2853  -1.9372
 IO2  H13   H  H      0   0.243  -2.6605   0.0956   2.1621
 IO2  H14   H  H      0   0.271  -0.2598  -0.2286   2.0260
 IO2  H15   H  HCH2   0   0.244  -4.6872   1.1011   1.2487
 IO2  H15A  H  HCH2   0   0.240  -4.7117   1.7568  -0.3660

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
 IO2  C2   C1    aromatic  1.390  0.020  1.390
 IO2  C1   C6    aromatic  1.388  0.020  1.388
 IO2  C1   H1    single    0.930  0.020  1.080
 IO2  C3   C2    aromatic  1.387  0.020  1.387
 IO2  C2   H2    single    0.930  0.020  1.080
 IO2  C3   C4    aromatic  1.393  0.020  1.393
 IO2  C3   H3    single    0.930  0.020  1.080
 IO2  C7   C4    single    1.499  0.020  1.499
 IO2  C4   C5    aromatic  1.390  0.020  1.390
 IO2  C5   C6    aromatic  1.390  0.020  1.390
 IO2  C5   H5    single    0.930  0.020  1.080
 IO2  C6   H6    single    0.930  0.020  1.080
 IO2  C7   O8    single    1.419  0.020  1.419
 IO2  C7   H7    single    0.970  0.020  1.090
 IO2  C7   H7A   single    0.970  0.020  1.090
 IO2  O8   C9    single    1.353  0.020  1.353
 IO2  C9   C10   aromatic  1.396  0.020  1.396
 IO2  C9   C14   aromatic  1.391  0.020  1.391
 IO2  C10  C11   aromatic  1.383  0.020  1.383
 IO2  C10  H10   single    0.930  0.020  1.080
 IO2  C11  C12   aromatic  1.395  0.020  1.395
 IO2  C11  H11   single    0.930  0.020  1.080
 IO2  C13  C12   aromatic  1.388  0.020  1.388
 IO2  C12  C15   single    1.495  0.020  1.495
 IO2  C14  C13   aromatic  1.392  0.020  1.392
 IO2  C13  H13   single    0.930  0.020  1.080
 IO2  C14  H14   single    0.930  0.020  1.080
 IO2  C16  C15   single    1.549  0.020  1.549
 IO2  C15  H15   single    0.970  0.020  1.090
 IO2  C15  H15A  single    0.970  0.020  1.090
 IO2  O18  C16   deloc     1.243  0.020  1.243
 IO2  C16  O17   deloc     1.248  0.020  1.248

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
 IO2  H1    C1   C6   120.13  3.000
 IO2  H1    C1   C2   120.10  3.000
 IO2  C6    C1   C2   119.78  3.000
 IO2  H2    C2   C3   119.85  3.000
 IO2  H2    C2   C1   120.08  3.000
 IO2  C3    C2   C1   120.07  3.000
 IO2  H3    C3   C4   119.80  3.000
 IO2  H3    C3   C2   119.69  3.000
 IO2  C4    C3   C2   120.51  3.000
 IO2  C7    C4   C5   120.73  3.000
 IO2  C5    C4   C3   119.06  3.000
 IO2  C7    C4   C3   120.20  3.000
 IO2  H5    C5   C6   119.69  3.000
 IO2  H5    C5   C4   119.72  3.000
 IO2  C6    C5   C4   120.59  3.000
 IO2  H6    C6   C5   119.86  3.000
 IO2  H6    C6   C1   120.15  3.000
 IO2  C5    C6   C1   120.00  3.000
 IO2  H7A   C7   H7   107.59  3.000
 IO2  H7A   C7   O8   110.19  3.000
 IO2  H7    C7   O8   110.76  3.000
 IO2  H7A   C7   C4   110.61  3.000
 IO2  H7    C7   C4   110.28  3.000
 IO2  O8    C7   C4   107.42  3.000
 IO2  C9    O8   C7   118.43  3.000
 IO2  C14   C9   C10  119.01  3.000
 IO2  C14   C9   O8   124.71  3.000
 IO2  C10   C9   O8   116.28  3.000
 IO2  H10   C10  C11  120.31  3.000
 IO2  H10   C10  C9   119.46  3.000
 IO2  C11   C10  C9   120.23  3.000
 IO2  H11   C11  C12  119.59  3.000
 IO2  H11   C11  C10  118.64  3.000
 IO2  C12   C11  C10  121.77  3.000
 IO2  C15   C12  C13  121.70  3.000
 IO2  C15   C12  C11  121.17  3.000
 IO2  C13   C12  C11  117.12  3.000
 IO2  H13   C13  C14  118.36  3.000
 IO2  H13   C13  C12  119.43  3.000
 IO2  C14   C13  C12  122.21  3.000
 IO2  H14   C14  C13  118.67  3.000
 IO2  H14   C14  C9   121.67  3.000
 IO2  C13   C14  C9   119.66  3.000
 IO2  H15A  C15  H15  105.53  3.000
 IO2  H15A  C15  C16  108.08  3.000
 IO2  H15   C15  C16  107.87  3.000
 IO2  H15A  C15  C12  110.30  3.000
 IO2  H15   C15  C12  109.91  3.000
 IO2  C16   C15  C12  114.72  3.000
 IO2  O18   C16  O17  127.01  3.000
 IO2  O17   C16  C15  115.16  3.000
 IO2  O18   C16  C15  117.83  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
 IO2  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 IO2  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 IO2  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 IO2  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 IO2  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 IO2  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 IO2  CONST_07  C12  C11  C10  C9     0.00   0.0  0
 IO2  CONST_08  C12  C13  C14  C9     0.00   0.0  0
 IO2  CONST_09  C13  C14  C9   C10    0.00   0.0  0
 IO2  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 IO2  CONST_11  C14  C9   C10  C11    0.00   0.0  0
 IO2  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 IO2  CONST_13  C7   C4   C3   C2   180.00   0.0  0
 IO2  CONST_14  C7   C4   C5   C6   180.00   0.0  0
 IO2  CONST_15  C11  C10  C9   O8   180.00   0.0  0
 IO2  CONST_16  C13  C14  C9   O8   180.00   0.0  0
 IO2  CONST_17  C15  C12  C11  C10  180.00   0.0  0
 IO2  CONST_18  C15  C12  C13  C14  180.00   0.0  0
 IO2  CONST_19  H3   C3   C2   C1   180.00   0.0  0
 IO2  CONST_20  H5   C5   C6   C1   180.00   0.0  0
 IO2  CONST_21  H6   C6   C1   C2   180.00   0.0  0
 IO2  CONST_22  H1   C1   C2   C3   180.00   0.0  0
 IO2  CONST_23  H2   C2   C3   C4   180.00   0.0  0
 IO2  CONST_24  H11  C11  C10  C9   180.00   0.0  0
 IO2  CONST_25  H13  C13  C14  C9   180.00   0.0  0
 IO2  CONST_26  H14  C14  C9   C10  180.00   0.0  0
 IO2  CONST_27  H10  C10  C11  C12  180.00   0.0  0
 IO2  Var_01    O8   C7   C4   C3    72.35  30.0  2
 IO2  Var_02    C10  C9   O8   C7   175.76  30.0  2
 IO2  Var_03    C16  C15  C12  C11   83.83  30.0  2
 IO2  Var_04    O18  C16  C15  C12    4.65  30.0  2

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
 IO2  plan-1  C1   0.020
 IO2  plan-1  C2   0.020
 IO2  plan-1  C3   0.020
 IO2  plan-1  C4   0.020
 IO2  plan-1  C5   0.020
 IO2  plan-1  C6   0.020
 IO2  plan-1  C7   0.020
 IO2  plan-1  H1   0.020
 IO2  plan-1  H2   0.020
 IO2  plan-1  H3   0.020
 IO2  plan-1  H5   0.020
 IO2  plan-1  H6   0.020
 IO2  plan-2  O8   0.020
 IO2  plan-2  C9   0.020
 IO2  plan-2  C10  0.020
 IO2  plan-2  C11  0.020
 IO2  plan-2  C12  0.020
 IO2  plan-2  C13  0.020
 IO2  plan-2  C14  0.020
 IO2  plan-2  C15  0.020
 IO2  plan-2  H10  0.020
 IO2  plan-2  H11  0.020
 IO2  plan-2  H13  0.020
 IO2  plan-2  H14  0.020
 IO2  plan-3  C15  0.020
 IO2  plan-3  C16  0.020
 IO2  plan-3  O17  0.020
 IO2  plan-3  O18  0.020

