# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:32:18 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 7-methoxychromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C=CC(=O)Oc2c1
#
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
 EBF  EBF  '7-methoxychromen-2-one   '  ligand  21  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EBF
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
 EBF  O1  O  O     0  -0.434  -3.6984   1.3351   0.0056
 EBF  C6  C  CR6   0   0.543  -2.7736   0.5612   0.0004
 EBF  C7  C  CR16  0  -0.481  -2.8674  -0.8825  -0.0038
 EBF  C8  C  CR16  0  -0.115  -1.7581  -1.6456  -0.0093
 EBF  C4  C  CR66  0  -0.026  -0.4601  -1.0456  -0.0107
 EBF  C5  C  CR16  0  -0.294   0.7388  -1.7603  -0.0150
 EBF  C   C  CR16  0  -0.379   1.9584  -1.1168  -0.0157
 EBF  O   O  O     0  -0.469  -1.5207   1.0954  -0.0017
 EBF  C3  C  CR66  0   0.405  -0.3905   0.3508  -0.0069
 EBF  C2  C  CR16  0  -0.425   0.8156   1.0219  -0.0078
 EBF  C1  C  CR6   0   0.401   1.9995   0.2852  -0.0119
 EBF  O2  O  O2    0  -0.461   3.1296   0.9990  -0.0120
 EBF  C9  C  CH3   0  -0.441   4.3729   0.3181  -0.0121
 EBF  H1  H  HCR6  0   0.289  -3.8590  -1.3118  -0.0027
 EBF  H2  H  HCR6  0   0.291  -1.8368  -2.7258  -0.0127
 EBF  H3  H  HCR6  0   0.278   0.7067  -2.8424  -0.0177
 EBF  H4  H  HCR6  0   0.292   2.8627  -1.7082  -0.0186
 EBF  H5  H  HCR6  0   0.289   0.8455   2.1041  -0.0049
 EBF  H6  H  HCH3  0   0.266   5.1419   1.0854  -0.0078
 EBF  H7  H  HCH3  0   0.236   4.4912  -0.3073   0.8754
 EBF  H8  H  HCH3  0   0.236   4.4948  -0.3007  -0.9036

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
 EBF  O1  C6  double    1.206  0.020  1.206
 EBF  C7  C6  single    1.447  0.020  1.447
 EBF  C7  C8  double    1.346  0.020  1.346
 EBF  C6  O   single    1.362  0.020  1.362
 EBF  O   C3  single    1.353  0.020  1.353
 EBF  C8  C4  single    1.430  0.020  1.430
 EBF  C3  C4  aromatic  1.398  0.020  1.398
 EBF  C3  C2  aromatic  1.380  0.020  1.380
 EBF  C4  C5  aromatic  1.396  0.020  1.396
 EBF  C2  C1  aromatic  1.394  0.020  1.394
 EBF  C5  C   aromatic  1.379  0.020  1.379
 EBF  C9  O2  single    1.418  0.020  1.418
 EBF  C1  C   aromatic  1.403  0.020  1.403
 EBF  C1  O2  single    1.337  0.020  1.337
 EBF  C7  H1  single    0.930  0.020  1.080
 EBF  C8  H2  single    0.930  0.020  1.080
 EBF  C5  H3  single    0.930  0.020  1.080
 EBF  C   H4  single    0.930  0.020  1.080
 EBF  C2  H5  single    0.930  0.020  1.080
 EBF  C9  H6  single    0.970  0.020  1.090
 EBF  C9  H7  single    0.970  0.020  1.090
 EBF  C9  H8  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
 EBF  O   C6  C7  116.81  3.000
 EBF  O   C6  O1  116.99  3.000
 EBF  C7  C6  O1  126.20  3.000
 EBF  H1  C7  C8  122.06  3.000
 EBF  H1  C7  C6  117.13  3.000
 EBF  C8  C7  C6  120.81  3.000
 EBF  H2  C8  C4  118.97  3.000
 EBF  H2  C8  C7  120.36  3.000
 EBF  C4  C8  C7  120.66  3.000
 EBF  C3  C4  C5  117.95  3.000
 EBF  C5  C4  C8  124.39  3.000
 EBF  C3  C4  C8  117.66  3.000
 EBF  H3  C5  C   119.52  3.000
 EBF  H3  C5  C4  119.10  3.000
 EBF  C   C5  C4  121.38  3.000
 EBF  H4  C   C1  121.50  3.000
 EBF  H4  C   C5  119.00  3.000
 EBF  C1  C   C5  119.50  3.000
 EBF  C3  O   C6  123.53  3.000
 EBF  C2  C3  O   117.53  3.000
 EBF  C2  C3  C4  121.94  3.000
 EBF  O   C3  C4  120.53  3.000
 EBF  H5  C2  C1  120.31  3.000
 EBF  H5  C2  C3  120.67  3.000
 EBF  C1  C2  C3  119.02  3.000
 EBF  O2  C1  C2  115.83  3.000
 EBF  O2  C1  C   123.96  3.000
 EBF  C2  C1  C   120.21  3.000
 EBF  C9  O2  C1  119.01  3.000
 EBF  H8  C9  H7  109.07  3.000
 EBF  H8  C9  H6  108.93  3.000
 EBF  H7  C9  H6  108.94  3.000
 EBF  H8  C9  O2  111.72  3.000
 EBF  H7  C9  O2  111.72  3.000
 EBF  H6  C9  O2  106.36  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
 EBF  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 EBF  CONST_02  C1  C   C5  C4     0.00   0.0  0
 EBF  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 EBF  CONST_04  C2  C1  C   C5     0.00   0.0  0
 EBF  CONST_05  C3  C4  C5  C      0.00   0.0  0
 EBF  CONST_06  C3  C2  C1  C      0.00   0.0  0
 EBF  CONST_07  O2  C1  C   C5   180.00   0.0  0
 EBF  CONST_08  O2  C1  C2  C3   180.00   0.0  0
 EBF  CONST_09  H3  C5  C4  C8     0.00   0.0  0
 EBF  CONST_10  H5  C2  C3  C4   180.00   0.0  0
 EBF  CONST_11  H4  C   C5  C4   180.00   0.0  0
 EBF  Var_01    C4  C8  C7  C6     0.03  30.0  1
 EBF  Var_02    C4  C3  O   C6     0.01  30.0  1
 EBF  Var_03    C3  C4  C8  C7    -0.04  30.0  1
 EBF  Var_04    O   C6  C7  C8     0.00  30.0  1
 EBF  Var_05    H6  C9  O2  C1  -179.76  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
 EBF  plan-1  O1  0.020
 EBF  plan-1  C6  0.020
 EBF  plan-1  C7  0.020
 EBF  plan-1  O   0.020
 EBF  plan-2  C8  0.020
 EBF  plan-2  C4  0.020
 EBF  plan-2  C5  0.020
 EBF  plan-2  C   0.020
 EBF  plan-2  O   0.020
 EBF  plan-2  C3  0.020
 EBF  plan-2  C2  0.020
 EBF  plan-2  C1  0.020
 EBF  plan-2  O2  0.020
 EBF  plan-2  H3  0.020
 EBF  plan-2  H4  0.020
 EBF  plan-2  H5  0.020

