# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:50:55 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-methyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2OC(=O)C=Cc2c1
#
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
 3AV  3AV  6-methyl-2H-chromen-2-one  ligand  20  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3AV
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
 3AV  C01  C  CH3   0  -0.698   3.9804   0.5056  -0.0026
 3AV  C02  C  CR66  0   0.363  -0.1637  -0.6234  -0.0041
 3AV  C03  C  CR16  0  -0.289   0.8201  -1.6025   0.0226
 3AV  C04  C  CR6   0   0.534  -2.5118  -0.1519  -0.0184
 3AV  C05  C  CR16  0  -0.102  -0.8991   1.6762  -0.0693
 3AV  C06  C  CR16  0  -0.352   1.5298   1.0835  -0.0426
 3AV  C07  C  CR16  0  -0.458  -2.1761   1.2621  -0.0612
 3AV  O01  O  O     0  -0.470  -1.4570  -1.0203   0.0054
 3AV  C08  C  CR6   0   0.120   2.5286   0.1288  -0.0121
 3AV  C09  C  CR66  0   0.029   0.1776   0.7262  -0.0390
 3AV  C    C  CR16  0  -0.274   2.1463  -1.2183   0.0187
 3AV  H1   H  HCH3  0   0.243   4.4588   0.2074   0.9313
 3AV  H2   H  HCH3  0   0.239   4.5233   0.0164  -0.8119
 3AV  H3   H  HCH3  0   0.234   4.1178   1.5796  -0.1154
 3AV  H4   H  HCR6  0   0.260   0.5463  -2.6489   0.0480
 3AV  H5   H  HCR6  0   0.257  -0.6702   2.7340  -0.0996
 3AV  H6   H  HCR6  0   0.228   1.7866   2.1360  -0.0702
 3AV  H7   H  HCR6  0   0.274  -3.0014   1.9585  -0.0825
 3AV  H8   H  HCR6  0   0.236   2.9107  -1.9851   0.0399
 3AV  O    O  O     0  -0.373  -3.6164  -0.6157  -0.0017

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
 3AV  C    C03  aromatic  1.381  0.020  1.381
 3AV  C    C08  aromatic  1.401  0.020  1.401
 3AV  C01  C08  single    1.500  0.020  1.500
 3AV  C03  C02  aromatic  1.388  0.020  1.388
 3AV  C08  C06  aromatic  1.382  0.020  1.382
 3AV  C02  O01  single    1.353  0.020  1.353
 3AV  C02  C09  aromatic  1.393  0.020  1.393
 3AV  C06  C09  aromatic  1.399  0.020  1.399
 3AV  O01  C04  single    1.366  0.020  1.366
 3AV  C09  C05  single    1.436  0.020  1.436
 3AV  C04  O    double    1.198  0.020  1.198
 3AV  C04  C07  single    1.454  0.020  1.454
 3AV  C05  C07  double    1.342  0.020  1.342
 3AV  C01  H1   single    0.970  0.020  1.090
 3AV  C01  H2   single    0.970  0.020  1.090
 3AV  C01  H3   single    0.970  0.020  1.090
 3AV  C03  H4   single    0.930  0.020  1.080
 3AV  C05  H5   single    0.930  0.020  1.080
 3AV  C06  H6   single    0.930  0.020  1.080
 3AV  C07  H7   single    0.930  0.020  1.080
 3AV  C    H8   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
 3AV  H3   C01  H2   107.64  3.000
 3AV  H3   C01  H1   107.64  3.000
 3AV  H2   C01  H1   107.12  3.000
 3AV  H3   C01  C08  111.68  3.000
 3AV  H2   C01  C08  111.37  3.000
 3AV  H1   C01  C08  111.18  3.000
 3AV  C09  C02  O01  121.25  3.000
 3AV  C09  C02  C03  120.69  3.000
 3AV  O01  C02  C03  118.06  3.000
 3AV  H4   C03  C    120.81  3.000
 3AV  H4   C03  C02  120.22  3.000
 3AV  C    C03  C02  118.97  3.000
 3AV  O    C04  O01  117.74  3.000
 3AV  O    C04  C07  126.13  3.000
 3AV  O01  C04  C07  116.13  3.000
 3AV  H5   C05  C09  119.23  3.000
 3AV  H5   C05  C07  120.17  3.000
 3AV  C09  C05  C07  120.60  3.000
 3AV  H6   C06  C09  118.51  3.000
 3AV  H6   C06  C08  120.01  3.000
 3AV  C09  C06  C08  121.48  3.000
 3AV  H7   C07  C05  121.86  3.000
 3AV  H7   C07  C04  116.82  3.000
 3AV  C05  C07  C04  121.31  3.000
 3AV  C04  O01  C02  123.46  3.000
 3AV  C    C08  C06  117.89  3.000
 3AV  C06  C08  C01  121.74  3.000
 3AV  C    C08  C01  120.37  3.000
 3AV  C06  C09  C05  123.77  3.000
 3AV  C05  C09  C02  117.25  3.000
 3AV  C06  C09  C02  118.99  3.000
 3AV  H8   C    C08  119.27  3.000
 3AV  H8   C    C03  118.75  3.000
 3AV  C08  C    C03  121.99  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
 3AV  CONST_01  C08  C    C03  C02    0.00   0.0  0
 3AV  CONST_02  C08  C06  C09  C02    0.00   0.0  0
 3AV  CONST_03  C06  C08  C    C03    0.00   0.0  0
 3AV  CONST_04  C06  C09  C02  C03    0.00   0.0  0
 3AV  CONST_05  C    C03  C02  C09    0.00   0.0  0
 3AV  CONST_06  C    C08  C06  C09    0.00   0.0  0
 3AV  CONST_07  C03  C    C08  C01  180.00   0.0  0
 3AV  CONST_08  C09  C06  C08  C01  180.00   0.0  0
 3AV  CONST_09  H8   C    C03  C02  180.00   0.0  0
 3AV  CONST_10  H6   C06  C09  C02  180.00   0.0  0
 3AV  CONST_11  H4   C03  C02  O01    0.00   0.0  0
 3AV  Var_01    C07  C04  O01  C02    0.24  30.0  1
 3AV  Var_02    C07  C05  C09  C02    0.13  30.0  1
 3AV  Var_03    C09  C02  O01  C04    0.03  30.0  1
 3AV  Var_04    C09  C05  C07  C04    0.15  30.0  1
 3AV  Var_05    O01  C04  C07  C05   -0.34  30.0  1
 3AV  Var_06    H1   C01  C08  C06  114.96  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
 3AV  plan-1  C04  0.020
 3AV  plan-1  C07  0.020
 3AV  plan-1  O01  0.020
 3AV  plan-1  O    0.020
 3AV  plan-2  C01  0.020
 3AV  plan-2  C02  0.020
 3AV  plan-2  C03  0.020
 3AV  plan-2  C05  0.020
 3AV  plan-2  C06  0.020
 3AV  plan-2  O01  0.020
 3AV  plan-2  C08  0.020
 3AV  plan-2  C09  0.020
 3AV  plan-2  C    0.020
 3AV  plan-2  H4   0.020
 3AV  plan-2  H6   0.020
 3AV  plan-2  H8   0.020

