# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:54:02 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)\C=C\c1ccc(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
 8MK  8MK  (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one  ligand  22  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MK
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
 8MK  C4   C  CR6   0   0.121   0.3770   0.2028  -0.0651
 8MK  C5   C  CR16  0  -0.300   0.8988  -1.0981  -0.0553
 8MK  C6   C  CR16  0  -0.313   2.2577  -1.3260  -0.0741
 8MK  C7   C  CR6   0   0.356   3.1482  -0.2482  -0.1043
 8MK  C8   C  CR16  0  -0.372   2.6509   1.0529  -0.1173
 8MK  C9   C  CR16  0  -0.286   1.2837   1.2654  -0.0972
 8MK  O    O  O     0  -0.424  -3.7997   1.1898   0.0075
 8MK  C1   C  C     0   0.360  -3.4620   0.0196   0.0091
 8MK  C    C  CH3   0  -0.781  -4.4667  -1.0996   0.0316
 8MK  C2   C  C1    0  -0.391  -2.0516  -0.4008  -0.0108
 8MK  C3   C  C1    0  -0.218  -1.0466   0.4885  -0.0426
 8MK  O1   O  OH1   0  -0.619   4.4596  -0.5277  -0.1186
 8MK  H1   H  HCR6  0   0.261   0.2333  -1.9517  -0.0326
 8MK  H2   H  HCR6  0   0.272   2.6427  -2.3379  -0.0644
 8MK  H3   H  HCR6  0   0.279   3.3282   1.8986  -0.1421
 8MK  H4   H  HCR6  0   0.264   0.9125   2.2833  -0.1059
 8MK  H5   H  HCH3  0   0.257  -5.4869  -0.7223   0.0350
 8MK  H6   H  HCH3  0   0.264  -4.3264  -1.7486  -0.8354
 8MK  H7   H  HCH3  0   0.264  -4.3128  -1.7245   0.9141
 8MK  H8   H  H     0   0.263  -1.8630  -1.4682   0.0004
 8MK  H9   H  H     0   0.262  -1.3079   1.5434  -0.0530
 8MK  H10  H  HOH1  0   0.479   4.9829   0.2821  -0.1334

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
 8MK  O   C1   double    1.218  0.020  1.218
 8MK  C6  C5   aromatic  1.378  0.020  1.378
 8MK  C6  C7   aromatic  1.398  0.020  1.398
 8MK  C5  C4   aromatic  1.402  0.020  1.402
 8MK  C2  C1   single    1.472  0.020  1.472
 8MK  C2  C3   double    1.342  0.020  1.342
 8MK  C1  C    single    1.504  0.020  1.504
 8MK  O1  C7   single    1.341  0.020  1.341
 8MK  C7  C8   aromatic  1.393  0.020  1.393
 8MK  C4  C3   single    1.452  0.020  1.452
 8MK  C4  C9   aromatic  1.397  0.020  1.397
 8MK  C8  C9   aromatic  1.384  0.020  1.384
 8MK  C5  H1   single    0.930  0.020  1.080
 8MK  C6  H2   single    0.930  0.020  1.080
 8MK  C8  H3   single    0.930  0.020  1.080
 8MK  C9  H4   single    0.930  0.020  1.080
 8MK  C   H5   single    0.970  0.020  1.090
 8MK  C   H6   single    0.970  0.020  1.090
 8MK  C   H7   single    0.970  0.020  1.090
 8MK  C2  H8   single    0.930  0.020  1.080
 8MK  C3  H9   single    0.930  0.020  1.080
 8MK  O1  H10  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
 8MK  C3   C4  C9  119.13  3.000
 8MK  C9   C4  C5  117.68  3.000
 8MK  C3   C4  C5  123.19  3.000
 8MK  H1   C5  C6  118.43  3.000
 8MK  H1   C5  C4  120.20  3.000
 8MK  C6   C5  C4  121.36  3.000
 8MK  H2   C6  C7  119.61  3.000
 8MK  H2   C6  C5  120.34  3.000
 8MK  C7   C6  C5  120.06  3.000
 8MK  O1   C7  C8  122.94  3.000
 8MK  C8   C7  C6  119.52  3.000
 8MK  O1   C7  C6  117.54  3.000
 8MK  H3   C8  C9  119.86  3.000
 8MK  H3   C8  C7  120.40  3.000
 8MK  C9   C8  C7  119.74  3.000
 8MK  H4   C9  C8  118.86  3.000
 8MK  H4   C9  C4  119.50  3.000
 8MK  C8   C9  C4  121.64  3.000
 8MK  C2   C1  C   115.32  3.000
 8MK  C    C1  O   121.99  3.000
 8MK  C2   C1  O   122.69  3.000
 8MK  H7   C   H6  106.46  3.000
 8MK  H7   C   H5  109.15  3.000
 8MK  H6   C   H5  109.21  3.000
 8MK  H7   C   C1  110.10  3.000
 8MK  H6   C   C1  110.15  3.000
 8MK  H5   C   C1  111.62  3.000
 8MK  H8   C2  C3  121.49  3.000
 8MK  H8   C2  C1  116.61  3.000
 8MK  C3   C2  C1  121.90  3.000
 8MK  H9   C3  C2  117.60  3.000
 8MK  H9   C3  C4  115.25  3.000
 8MK  C2   C3  C4  127.15  3.000
 8MK  H10  O1  C7  110.84  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
 8MK  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 8MK  CONST_02  C7  C8  C9  C4     0.00   0.0  0
 8MK  CONST_03  C8  C7  C6  C5     0.00   0.0  0
 8MK  CONST_04  C8  C9  C4  C5     0.00   0.0  0
 8MK  CONST_05  C9  C4  C5  C6     0.00   0.0  0
 8MK  CONST_06  C9  C8  C7  C6     0.00   0.0  0
 8MK  CONST_07  O1  C7  C6  C5   180.00   0.0  0
 8MK  CONST_08  C3  C4  C5  C6   180.00   0.0  0
 8MK  CONST_09  C3  C4  C9  C8   180.00   0.0  0
 8MK  CONST_10  O1  C7  C8  C9   180.00   0.0  0
 8MK  CONST_11  H2  C6  C5  C4   180.00   0.0  0
 8MK  CONST_12  H3  C8  C9  C4   180.00   0.0  0
 8MK  CONST_13  H4  C9  C4  C5   180.00   0.0  0
 8MK  CONST_14  H1  C5  C6  C7   180.00   0.0  0
 8MK  Var_01    C2  C3  C4  C5    -0.03  30.0  2
 8MK  Var_02    C1  C2  C3  C4  -179.98   0.0  2
 8MK  Var_03    C3  C2  C1  O     -0.54  30.0  2
 8MK  Var_04    H5  C   C1  O      0.60  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
 8MK  plan-1  C4  0.020
 8MK  plan-1  C5  0.020
 8MK  plan-1  C6  0.020
 8MK  plan-1  C7  0.020
 8MK  plan-1  C8  0.020
 8MK  plan-1  C9  0.020
 8MK  plan-1  C3  0.020
 8MK  plan-1  O1  0.020
 8MK  plan-1  H1  0.020
 8MK  plan-1  H2  0.020
 8MK  plan-1  H3  0.020
 8MK  plan-1  H4  0.020
 8MK  plan-2  O   0.020
 8MK  plan-2  C1  0.020
 8MK  plan-2  C   0.020
 8MK  plan-2  C2  0.020
 8MK  plan-3  C4  0.020
 8MK  plan-3  C1  0.020
 8MK  plan-3  C2  0.020
 8MK  plan-3  C3  0.020
 8MK  plan-3  H8  0.020
 8MK  plan-3  H9  0.020

