# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 06:12:58 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (~{E})-3-(4-methoxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(/C=C/C(O)=O)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
 K3Z  K3Z  '(~{E})-3-(4-methoxyphenyl)prop-2-enoic acid'  ligand  23  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K3Z
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
 K3Z  C02   C  C     0   0.533   3.8446  -0.1089  -0.0237
 K3Z  C04   C  C1    0  -0.432   2.4558   0.3638  -0.0102
 K3Z  C05   C  C1    0  -0.208   1.4392  -0.5098  -0.0067
 K3Z  C06   C  CR6   0   0.120   0.0206  -0.1990   0.0025
 K3Z  C07   C  CR16  0  -0.294  -0.4819   1.1108   0.0016
 K3Z  C08   C  CR16  0  -0.318  -1.8359   1.3540   0.0090
 K3Z  C09   C  CR6   0   0.385  -2.7474   0.2888   0.0177
 K3Z  C11   C  CH3   0  -0.440  -5.0151  -0.4095   0.0248
 K3Z  C12   C  CR16  0  -0.371  -2.2684  -1.0193   0.0198
 K3Z  C13   C  CR16  0  -0.285  -0.9005  -1.2457   0.0118
 K3Z  O01   O  OH1   0  -0.606   4.7070   0.9059  -0.0302
 K3Z  O03   O  O     0  -0.456   4.1950  -1.2683  -0.0299
 K3Z  O10   O  O2    0  -0.462  -4.0445   0.6218   0.0231
 K3Z  H041  H  H     0   0.277   2.2942   1.4346  -0.0041
 K3Z  H051  H  H     0   0.267   1.6799  -1.5690  -0.0121
 K3Z  H071  H  HCR6  0   0.261   0.1952   1.9555  -0.0057
 K3Z  H081  H  HCR6  0   0.270  -2.2083   2.3708   0.0072
 K3Z  H111  H  HCH3  0   0.264  -5.9845   0.0817   0.0237
 K3Z  H113  H  HCH3  0   0.233  -4.9391  -1.0409  -0.8635
 K3Z  H112  H  HCH3  0   0.234  -4.9397  -1.0378   0.9154
 K3Z  H121  H  HCR6  0   0.286  -2.9379  -1.8679   0.0268
 K3Z  H131  H  HCR6  0   0.265  -0.5437  -2.2691   0.0123
 K3Z  H1    H  HOH1  0   0.479   5.6143   0.5674  -0.0402

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
 K3Z  O03  C02   double    1.211  0.020  1.211
 K3Z  C07  C08   aromatic  1.376  0.020  1.376
 K3Z  C07  C06   aromatic  1.403  0.020  1.403
 K3Z  C02  C04   single    1.467  0.020  1.467
 K3Z  C02  O01   single    1.332  0.020  1.332
 K3Z  C08  C09   aromatic  1.402  0.020  1.402
 K3Z  C04  C05   double    1.340  0.020  1.340
 K3Z  C11  O10   single    1.416  0.020  1.416
 K3Z  C05  C06   single    1.452  0.020  1.452
 K3Z  C06  C13   aromatic  1.394  0.020  1.394
 K3Z  C09  O10   single    1.339  0.020  1.339
 K3Z  C09  C12   aromatic  1.393  0.020  1.393
 K3Z  C13  C12   aromatic  1.387  0.020  1.387
 K3Z  C04  H041  single    0.930  0.020  1.080
 K3Z  C05  H051  single    0.930  0.020  1.080
 K3Z  C07  H071  single    0.930  0.020  1.080
 K3Z  C08  H081  single    0.930  0.020  1.080
 K3Z  C11  H111  single    0.970  0.020  1.090
 K3Z  C11  H113  single    0.970  0.020  1.090
 K3Z  C11  H112  single    0.970  0.020  1.090
 K3Z  C12  H121  single    0.930  0.020  1.080
 K3Z  C13  H131  single    0.930  0.020  1.080
 K3Z  O01  H1    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
 K3Z  O03   C02  O01   122.83  3.000
 K3Z  O01   C02  C04   111.56  3.000
 K3Z  O03   C02  C04   125.61  3.000
 K3Z  H041  C04  C05   122.09  3.000
 K3Z  H041  C04  C02   117.38  3.000
 K3Z  C05   C04  C02   120.53  3.000
 K3Z  H051  C05  C06   115.16  3.000
 K3Z  H051  C05  C04   117.87  3.000
 K3Z  C06   C05  C04   126.97  3.000
 K3Z  C13   C06  C07   117.67  3.000
 K3Z  C13   C06  C05   118.99  3.000
 K3Z  C07   C06  C05   123.35  3.000
 K3Z  H071  C07  C08   118.53  3.000
 K3Z  H071  C07  C06   120.30  3.000
 K3Z  C08   C07  C06   121.17  3.000
 K3Z  H081  C08  C09   119.33  3.000
 K3Z  H081  C08  C07   120.30  3.000
 K3Z  C09   C08  C07   120.37  3.000
 K3Z  O10   C09  C12   124.51  3.000
 K3Z  C12   C09  C08   119.34  3.000
 K3Z  O10   C09  C08   116.16  3.000
 K3Z  H112  C11  H113  109.01  3.000
 K3Z  H112  C11  H111  108.81  3.000
 K3Z  H113  C11  H111  108.81  3.000
 K3Z  H112  C11  O10   111.87  3.000
 K3Z  H113  C11  O10   111.85  3.000
 K3Z  H111  C11  O10   106.39  3.000
 K3Z  H121  C12  C13   118.87  3.000
 K3Z  H121  C12  C09   121.62  3.000
 K3Z  C13   C12  C09   119.51  3.000
 K3Z  H131  C13  C12   118.62  3.000
 K3Z  H131  C13  C06   119.44  3.000
 K3Z  C12   C13  C06   121.95  3.000
 K3Z  H1    O01  C02   109.90  3.000
 K3Z  C11   O10  C09   118.86  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
 K3Z  CONST_01  C09   C08  C07  C06     0.00   0.0  0
 K3Z  CONST_02  C09   C12  C13  C06     0.00   0.0  0
 K3Z  CONST_03  C12   C09  C08  C07     0.00   0.0  0
 K3Z  CONST_04  C12   C13  C06  C07     0.00   0.0  0
 K3Z  CONST_05  C13   C06  C07  C08     0.00   0.0  0
 K3Z  CONST_06  C13   C12  C09  C08     0.00   0.0  0
 K3Z  CONST_07  C08   C07  C06  C05   180.00   0.0  0
 K3Z  CONST_08  C12   C13  C06  C05   180.00   0.0  0
 K3Z  CONST_09  O10   C09  C08  C07   180.00   0.0  0
 K3Z  CONST_10  O10   C09  C12  C13   180.00   0.0  0
 K3Z  CONST_11  H081  C08  C07  C06   180.00   0.0  0
 K3Z  CONST_12  H121  C12  C13  C06   180.00   0.0  0
 K3Z  CONST_13  H131  C13  C06  C07   180.00   0.0  0
 K3Z  CONST_14  H071  C07  C08  C09   180.00   0.0  0
 K3Z  CONST_15  H1    O01  C02  C04   180.00   0.0  0
 K3Z  Var_01    C07   C06  C05  C04     0.37  30.0  2
 K3Z  Var_02    C12   C09  O10  C11    -0.30  30.0  1
 K3Z  Var_03    C06   C05  C04  C02  -179.82   0.0  2
 K3Z  Var_04    H111  C11  O10  C09  -179.70  30.0  3
 K3Z  Var_05    O03   C02  C04  C05    -0.16  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
 K3Z  plan-1  C05   0.020
 K3Z  plan-1  C06   0.020
 K3Z  plan-1  C07   0.020
 K3Z  plan-1  C08   0.020
 K3Z  plan-1  C09   0.020
 K3Z  plan-1  C12   0.020
 K3Z  plan-1  C13   0.020
 K3Z  plan-1  O10   0.020
 K3Z  plan-1  H071  0.020
 K3Z  plan-1  H081  0.020
 K3Z  plan-1  H121  0.020
 K3Z  plan-1  H131  0.020
 K3Z  plan-2  C02   0.020
 K3Z  plan-2  C04   0.020
 K3Z  plan-2  O01   0.020
 K3Z  plan-2  O03   0.020
 K3Z  plan-2  H1    0.020
 K3Z  plan-3  C02   0.020
 K3Z  plan-3  C04   0.020
 K3Z  plan-3  C05   0.020
 K3Z  plan-3  C06   0.020
 K3Z  plan-3  H041  0.020
 K3Z  plan-3  H051  0.020

