# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:26:58 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-methyl-1-(4-methylphenyl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)c1ccc(C)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
 R7Q  R7Q  2-methyl-1-(4-methylphenyl)propan-1-one  ligand  26  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R7Q
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
 R7Q  C10   C  CH1   0  -0.392  7.1654  -1.6337  19.4794
 R7Q  C02   C  CR6   0   0.098  3.3744   1.6628  20.9708
 R7Q  C03   C  CR16  0  -0.282  3.8329   2.0855  19.7221
 R7Q  C04   C  CR16  0  -0.251  4.7883   1.3636  19.0312
 R7Q  C05   C  CR6   0  -0.030  5.3304   0.1939  19.5699
 R7Q  C06   C  CR16  0  -0.280  4.8746  -0.2294  20.8182
 R7Q  C07   C  CR16  0  -0.282  3.9109   0.4935  21.5037
 R7Q  C08   C  C     0   0.398  6.3635  -0.5466  18.7908
 R7Q  C11   C  CH3   0  -0.655  8.1786  -0.9725  20.4243
 R7Q  C12   C  CH3   0  -0.646  7.8649  -2.5459  18.4822
 R7Q  O09   O  O     0  -0.402  6.5824  -0.2454  17.6349
 R7Q  H101  H  HCH1  0   0.259  6.4877  -2.2425  20.0837
 R7Q  H011  H  HCH3  0   0.256  1.3223   2.1286  21.3708
 R7Q  H012  H  HCH3  0   0.248  2.3673   2.2611  22.7774
 R7Q  H013  H  HCH3  0   0.249  2.4039   3.5031  21.5223
 R7Q  H031  H  HCR6  0   0.253  3.4360   2.9953  19.2870
 R7Q  H041  H  HCR6  0   0.258  5.1251   1.7163  18.0653
 R7Q  H061  H  HCR6  0   0.261  5.2571  -1.1332  21.2735
 R7Q  H071  H  HCR6  0   0.256  3.5748   0.1424  22.4718
 R7Q  H112  H  HCH3  0   0.241  7.7011  -0.3449  21.1767
 R7Q  H111  H  HCH3  0   0.245  8.7516  -1.7385  20.9468
 R7Q  H113  H  HCH3  0   0.232  8.8816  -0.3517  19.8662
 R7Q  H121  H  HCH3  0   0.232  8.4189  -3.3175  19.0177
 R7Q  H122  H  HCH3  0   0.234  7.1561  -3.0468  17.8224
 R7Q  H1    H  HCH3  0   0.224  8.5747  -1.9982  17.8620
 R7Q  C01   C  CH3   0  -0.723  2.3172   2.4321  21.7029

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
 R7Q  O09  C08   double    1.214  0.020  1.214
 R7Q  C12  C10   single    1.522  0.020  1.522
 R7Q  C08  C10   single    1.516  0.020  1.516
 R7Q  C08  C05   single    1.491  0.020  1.491
 R7Q  C04  C05   aromatic  1.397  0.020  1.397
 R7Q  C04  C03   aromatic  1.383  0.020  1.383
 R7Q  C10  C11   single    1.535  0.020  1.535
 R7Q  C05  C06   aromatic  1.395  0.020  1.395
 R7Q  C03  C02   aromatic  1.396  0.020  1.396
 R7Q  C02  C07   aromatic  1.393  0.020  1.393
 R7Q  C02  C01   single    1.498  0.020  1.498
 R7Q  C06  C07   aromatic  1.386  0.020  1.386
 R7Q  C10  H101  single    0.970  0.020  1.090
 R7Q  C01  H011  single    0.970  0.020  1.090
 R7Q  C01  H012  single    0.970  0.020  1.090
 R7Q  C01  H013  single    0.970  0.020  1.090
 R7Q  C03  H031  single    0.930  0.020  1.080
 R7Q  C04  H041  single    0.930  0.020  1.080
 R7Q  C06  H061  single    0.930  0.020  1.080
 R7Q  C07  H071  single    0.930  0.020  1.080
 R7Q  C11  H112  single    0.970  0.020  1.090
 R7Q  C11  H111  single    0.970  0.020  1.090
 R7Q  C11  H113  single    0.970  0.020  1.090
 R7Q  C12  H121  single    0.970  0.020  1.090
 R7Q  C12  H122  single    0.970  0.020  1.090
 R7Q  C12  H1    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
 R7Q  H101  C10  C12   108.26  3.000
 R7Q  H101  C10  C11   107.98  3.000
 R7Q  C12   C10  C11   110.98  3.000
 R7Q  H101  C10  C08   108.82  3.000
 R7Q  C11   C10  C08   108.65  3.000
 R7Q  C12   C10  C08   112.04  3.000
 R7Q  C07   C02  C03   118.04  3.000
 R7Q  C07   C02  C01   121.06  3.000
 R7Q  C03   C02  C01   120.89  3.000
 R7Q  H031  C03  C04   119.39  3.000
 R7Q  H031  C03  C02   119.55  3.000
 R7Q  C04   C03  C02   121.06  3.000
 R7Q  H041  C04  C05   119.75  3.000
 R7Q  H041  C04  C03   119.41  3.000
 R7Q  C05   C04  C03   120.84  3.000
 R7Q  C08   C05  C06   122.92  3.000
 R7Q  C06   C05  C04   118.18  3.000
 R7Q  C08   C05  C04   118.89  3.000
 R7Q  H061  C06  C07   118.26  3.000
 R7Q  H061  C06  C05   120.97  3.000
 R7Q  C07   C06  C05   120.77  3.000
 R7Q  H071  C07  C06   119.25  3.000
 R7Q  H071  C07  C02   119.64  3.000
 R7Q  C06   C07  C02   121.10  3.000
 R7Q  O09   C08  C05   119.94  3.000
 R7Q  C05   C08  C10   119.03  3.000
 R7Q  O09   C08  C10   120.98  3.000
 R7Q  H113  C11  H111  107.84  3.000
 R7Q  H113  C11  H112  107.92  3.000
 R7Q  H111  C11  H112  107.70  3.000
 R7Q  H113  C11  C10   110.82  3.000
 R7Q  H111  C11  C10   109.84  3.000
 R7Q  H112  C11  C10   112.57  3.000
 R7Q  H1    C12  H122  108.05  3.000
 R7Q  H1    C12  H121  107.71  3.000
 R7Q  H122  C12  H121  107.61  3.000
 R7Q  H1    C12  C10   111.77  3.000
 R7Q  H122  C12  C10   111.91  3.000
 R7Q  H121  C12  C10   109.63  3.000
 R7Q  H013  C01  H012  108.32  3.000
 R7Q  H013  C01  H011  107.18  3.000
 R7Q  H012  C01  H011  107.36  3.000
 R7Q  H013  C01  C02   111.56  3.000
 R7Q  H012  C01  C02   111.65  3.000
 R7Q  H011  C01  C02   110.58  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
 R7Q  CONST_01  C05   C04  C03  C02     0.00   0.0  0
 R7Q  CONST_02  C05   C06  C07  C02     0.00   0.0  0
 R7Q  CONST_03  C06   C05  C04  C03     0.00   0.0  0
 R7Q  CONST_04  C06   C07  C02  C03     0.00   0.0  0
 R7Q  CONST_05  C07   C06  C05  C04     0.00   0.0  0
 R7Q  CONST_06  C07   C02  C03  C04     0.00   0.0  0
 R7Q  CONST_07  C04   C03  C02  C01   180.00   0.0  0
 R7Q  CONST_08  C06   C07  C02  C01   180.00   0.0  0
 R7Q  CONST_09  C08   C05  C04  C03   180.00   0.0  0
 R7Q  CONST_10  C08   C05  C06  C07   180.00   0.0  0
 R7Q  CONST_11  H041  C04  C03  C02   180.00   0.0  0
 R7Q  CONST_12  H061  C06  C07  C02   180.00   0.0  0
 R7Q  CONST_13  H071  C07  C02  C03   180.00   0.0  0
 R7Q  CONST_14  H031  C03  C04  C05   180.00   0.0  0
 R7Q  Var_01    C04   C05  C08  C10   167.04  30.0  2
 R7Q  Var_02    H011  C01  C02  C03    85.06  30.0  2
 R7Q  Var_03    C12   C10  C08  C05   163.38  30.0  3
 R7Q  Var_04    H121  C12  C10  C08  -179.36  30.0  3
 R7Q  Var_05    H112  C11  C10  C08    58.76  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
 R7Q  plan-1  C02   0.020
 R7Q  plan-1  C03   0.020
 R7Q  plan-1  C04   0.020
 R7Q  plan-1  C05   0.020
 R7Q  plan-1  C06   0.020
 R7Q  plan-1  C07   0.020
 R7Q  plan-1  C08   0.020
 R7Q  plan-1  H031  0.020
 R7Q  plan-1  H041  0.020
 R7Q  plan-1  H061  0.020
 R7Q  plan-1  H071  0.020
 R7Q  plan-1  C01   0.020
 R7Q  plan-2  C10   0.020
 R7Q  plan-2  C05   0.020
 R7Q  plan-2  C08   0.020
 R7Q  plan-2  O09   0.020

