# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:34:12 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(/C=C/C(C)=O)ccc1O
#
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
 GJK  GJK  (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one  ligand  26  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GJK
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
 GJK  C12  C  C     0   0.352  -4.0116  -0.2828   0.0770
 GJK  C13  C  CH3   0  -0.764  -5.1908   0.6565   0.0802
 GJK  C01  C  CH3   0  -0.403   3.1030  -2.4867   0.0021
 GJK  C03  C  CR6   0   0.324   2.1818  -0.2981  -0.0784
 GJK  C04  C  CR6   0   0.282   2.4597   1.0764  -0.1482
 GJK  O05  O  OH1   0  -0.614   3.7234   1.5283  -0.2087
 GJK  C06  C  CR16  0  -0.299   1.4118   1.9833  -0.1555
 GJK  C07  C  CR16  0  -0.305   0.1015   1.5427  -0.1010
 GJK  C08  C  CR6   0   0.183  -0.1936   0.1827  -0.0365
 GJK  C09  C  CR16  0  -0.425   0.8704  -0.7300  -0.0247
 GJK  C10  C  C1    0  -0.206  -1.5513  -0.3354   0.0161
 GJK  C11  C  C1    0  -0.368  -2.6893   0.3714   0.0271
 GJK  O14  O  O     0  -0.368  -4.1465  -1.4866   0.1138
 GJK  H1   H  HCH3  0   0.249  -5.1457   1.3155   0.9498
 GJK  H2   H  HCH3  0   0.245  -5.1668   1.3001  -0.8014
 GJK  H3   H  HCH3  0   0.252  -6.1321   0.1125   0.0977
 GJK  H4   H  HCH3  0   0.253   4.0967  -2.9253  -0.0066
 GJK  H5   H  HCH3  0   0.221   2.5958  -2.7842   0.9234
 GJK  H6   H  HCH3  0   0.220   2.5414  -2.8722  -0.8526
 GJK  H7   H  HOH1  0   0.460   4.3377   0.7865  -0.1681
 GJK  H8   H  HCR6  0   0.247   1.6322   3.0419  -0.2048
 GJK  H9   H  HCR6  0   0.221  -0.6917   2.2771  -0.1103
 GJK  H10  H  HCR6  0   0.257   0.6479  -1.7884   0.0280
 GJK  H11  H  H     0   0.251  -1.6431  -1.4177   0.0481
 GJK  H12  H  H     0   0.223  -2.6799   1.4552  -0.0020
 GJK  O02  O  O2    0  -0.488   3.2765  -1.0884  -0.0726

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
 GJK  C01  O02  single    1.411  0.020  1.411
 GJK  O02  C03  single    1.350  0.020  1.350
 GJK  C03  C09  aromatic  1.382  0.020  1.382
 GJK  C03  C04  aromatic  1.404  0.020  1.404
 GJK  C09  C08  aromatic  1.402  0.020  1.402
 GJK  O14  C12  double    1.212  0.020  1.212
 GJK  C11  C12  single    1.476  0.020  1.476
 GJK  C11  C10  double    1.340  0.020  1.340
 GJK  O05  C04  single    1.343  0.020  1.343
 GJK  C04  C06  aromatic  1.386  0.020  1.386
 GJK  C12  C13  single    1.508  0.020  1.508
 GJK  C08  C10  single    1.454  0.020  1.454
 GJK  C08  C07  aromatic  1.393  0.020  1.393
 GJK  C06  C07  aromatic  1.383  0.020  1.383
 GJK  C13  H1   single    0.970  0.020  1.090
 GJK  C13  H2   single    0.970  0.020  1.090
 GJK  C13  H3   single    0.970  0.020  1.090
 GJK  C01  H4   single    0.970  0.020  1.090
 GJK  C01  H5   single    0.970  0.020  1.090
 GJK  C01  H6   single    0.970  0.020  1.090
 GJK  O05  H7   single    0.850  0.020  0.980
 GJK  C06  H8   single    0.930  0.020  1.080
 GJK  C07  H9   single    0.930  0.020  1.080
 GJK  C09  H10  single    0.930  0.020  1.080
 GJK  C10  H11  single    0.930  0.020  1.080
 GJK  C11  H12  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
 GJK  O14  C12  C11  122.75  3.000
 GJK  C11  C12  C13  115.12  3.000
 GJK  O14  C12  C13  122.13  3.000
 GJK  H3   C13  H2   109.08  3.000
 GJK  H3   C13  H1   108.95  3.000
 GJK  H2   C13  H1   106.65  3.000
 GJK  H3   C13  C12  111.43  3.000
 GJK  H2   C13  C12  110.39  3.000
 GJK  H1   C13  C12  110.21  3.000
 GJK  H6   C01  H5   108.95  3.000
 GJK  H6   C01  H4   108.75  3.000
 GJK  H5   C01  H4   108.74  3.000
 GJK  H6   C01  O02  111.80  3.000
 GJK  H5   C01  O02  111.81  3.000
 GJK  H4   C01  O02  106.69  3.000
 GJK  C09  C03  C04  119.72  3.000
 GJK  C04  C03  O02  114.37  3.000
 GJK  C09  C03  O02  125.90  3.000
 GJK  C06  C04  O05  119.40  3.000
 GJK  C06  C04  C03  119.42  3.000
 GJK  O05  C04  C03  121.18  3.000
 GJK  H7   O05  C04  109.79  3.000
 GJK  H8   C06  C07  120.41  3.000
 GJK  H8   C06  C04  119.09  3.000
 GJK  C07  C06  C04  120.50  3.000
 GJK  H9   C07  C08  120.54  3.000
 GJK  H9   C07  C06  118.57  3.000
 GJK  C08  C07  C06  120.89  3.000
 GJK  C10  C08  C09  118.44  3.000
 GJK  C10  C08  C07  123.18  3.000
 GJK  C09  C08  C07  118.37  3.000
 GJK  H10  C09  C08  118.74  3.000
 GJK  H10  C09  C03  120.16  3.000
 GJK  C08  C09  C03  121.10  3.000
 GJK  H11  C10  C11  116.97  3.000
 GJK  H11  C10  C08  115.78  3.000
 GJK  C11  C10  C08  127.26  3.000
 GJK  H12  C11  C10  121.32  3.000
 GJK  H12  C11  C12  116.85  3.000
 GJK  C10  C11  C12  121.83  3.000
 GJK  C03  O02  C01  118.72  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
 GJK  CONST_01  C07  C08  C09  C03     0.00   0.0  0
 GJK  CONST_02  C07  C06  C04  C03     0.00   0.0  0
 GJK  CONST_03  C08  C09  C03  C04     0.00   0.0  0
 GJK  CONST_04  C08  C07  C06  C04     0.00   0.0  0
 GJK  CONST_05  C09  C03  C04  C06     0.00   0.0  0
 GJK  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 GJK  CONST_07  C08  C09  C03  O02   180.00   0.0  0
 GJK  CONST_08  C06  C04  C03  O02   180.00   0.0  0
 GJK  CONST_09  C10  C08  C09  C03   180.00   0.0  0
 GJK  CONST_10  C09  C03  C04  O05   180.00   0.0  0
 GJK  CONST_11  C07  C06  C04  O05   180.00   0.0  0
 GJK  CONST_12  C10  C08  C07  C06   180.00   0.0  0
 GJK  CONST_13  H8   C06  C04  C03   180.00   0.0  0
 GJK  CONST_14  H10  C09  C03  C04   180.00   0.0  0
 GJK  CONST_15  H9   C07  C06  C04   180.00   0.0  0
 GJK  Var_01    C09  C03  O02  C01    -0.40  30.0  2
 GJK  Var_02    C11  C10  C08  C07    -0.82  30.0  2
 GJK  Var_03    C08  C10  C11  C12   179.74   0.0  2
 GJK  Var_04    H4   C01  O02  C03   179.99  30.0  3
 GJK  Var_05    C10  C11  C12  C13  -179.87  30.0  1
 GJK  Var_06    H1   C13  C12  C11   -60.06  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
 GJK  plan-1  C03  0.020
 GJK  plan-1  C04  0.020
 GJK  plan-1  O05  0.020
 GJK  plan-1  C06  0.020
 GJK  plan-1  C07  0.020
 GJK  plan-1  C08  0.020
 GJK  plan-1  C09  0.020
 GJK  plan-1  C10  0.020
 GJK  plan-1  H8   0.020
 GJK  plan-1  H9   0.020
 GJK  plan-1  H10  0.020
 GJK  plan-1  O02  0.020
 GJK  plan-2  C12  0.020
 GJK  plan-2  C13  0.020
 GJK  plan-2  C11  0.020
 GJK  plan-2  O14  0.020
 GJK  plan-3  C12  0.020
 GJK  plan-3  C08  0.020
 GJK  plan-3  C10  0.020
 GJK  plan-3  C11  0.020
 GJK  plan-3  H11  0.020
 GJK  plan-3  H12  0.020

