# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:05:40 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-(2-methylphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CCC(O)=O
#
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
 02Q  02Q  '3-(2-methylphenyl)propanoic acid'  ligand  23  12  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_02Q
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
 02Q  C28   C  C      0   0.413   3.0155  -0.1875   0.2091
 02Q  C33   C  CR6    0   0.053  -1.5562   0.9447  -0.1101
 02Q  C34   C  CR16   0  -0.295  -2.8999   0.8846   0.2542
 02Q  C35   C  CR16   0  -0.264  -3.5631  -0.3275   0.3907
 02Q  C37   C  CR16   0  -0.259  -2.8774  -1.5097   0.1561
 02Q  C36   C  CR16   0  -0.309  -1.5400  -1.4606  -0.2131
 02Q  C32   C  CR6    0   0.102  -0.8622  -0.2513  -0.3509
 02Q  C31   C  CH2    0  -0.506   0.5972  -0.2581  -0.7180
 02Q  C9    C  CH2    0  -0.578   1.5046  -0.2093   0.5075
 02Q  O29   O  O      0  -0.606   3.3731  -0.1733  -0.9849
 02Q  H38   H  HCH3   0   0.243  -0.0677   2.4054   0.4650
 02Q  H38A  H  HCH3   0   0.243  -0.4546   2.4182  -1.2448
 02Q  H38B  H  HCH3   0   0.248  -1.5898   3.0933  -0.0829
 02Q  H34   H  HCR6   0   0.241  -3.4387   1.8084   0.4322
 02Q  H35   H  HCR6   0   0.247  -4.6085  -0.3448   0.6717
 02Q  H37   H  HCR6   0   0.247  -3.3783  -2.4643   0.2561
 02Q  H36   H  HCR6   0   0.239  -1.0070  -2.3852  -0.4052
 02Q  H31   H  HCH2   0   0.231   0.8172  -1.1619  -1.2902
 02Q  H31A  H  HCH2   0   0.226   0.8263   0.5799  -1.3792
 02Q  H9    H  HCH2   0   0.228   1.2935  -1.0679   1.1544
 02Q  H9A   H  HCH2   0   0.229   1.2668   0.6673   1.1199
 02Q  OXT   O  OC    -1  -0.629   3.7661  -0.1835   1.2069
 02Q  C38   C  CH3    0  -0.744  -0.8831   2.2812  -0.2501

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
 02Q  O29  C28   deloc     1.246  0.020  1.246
 02Q  C28  C9    single    1.540  0.020  1.540
 02Q  C38  C33   single    1.503  0.020  1.503
 02Q  C38  H38   single    0.970  0.020  1.090
 02Q  C38  H38A  single    0.970  0.020  1.090
 02Q  C38  H38B  single    0.970  0.020  1.090
 02Q  C32  C33   aromatic  1.404  0.020  1.404
 02Q  C33  C34   aromatic  1.394  0.020  1.394
 02Q  C34  C35   aromatic  1.388  0.020  1.388
 02Q  C34  H34   single    0.930  0.020  1.080
 02Q  C37  C35   aromatic  1.387  0.020  1.387
 02Q  C35  H35   single    0.930  0.020  1.080
 02Q  C36  C37   aromatic  1.388  0.020  1.388
 02Q  C37  H37   single    0.930  0.020  1.080
 02Q  C32  C36   aromatic  1.393  0.020  1.393
 02Q  C36  H36   single    0.930  0.020  1.080
 02Q  C31  C32   single    1.505  0.020  1.505
 02Q  C9   C31   single    1.526  0.020  1.526
 02Q  C31  H31   single    0.970  0.020  1.090
 02Q  C31  H31A  single    0.970  0.020  1.090
 02Q  C9   H9    single    0.970  0.020  1.090
 02Q  C9   H9A   single    0.970  0.020  1.090
 02Q  C28  OXT   deloc     1.249  0.020  1.249

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
 02Q  OXT   C28  O29   126.37  3.000
 02Q  OXT   C28  C9    115.78  3.000
 02Q  O29   C28  C9    117.85  3.000
 02Q  C32   C33  C34   119.00  3.000
 02Q  C34   C33  C38   119.64  3.000
 02Q  C32   C33  C38   121.36  3.000
 02Q  H34   C34  C35   119.36  3.000
 02Q  H34   C34  C33   119.04  3.000
 02Q  C35   C34  C33   121.60  3.000
 02Q  H35   C35  C37   120.52  3.000
 02Q  H35   C35  C34   120.04  3.000
 02Q  C37   C35  C34   119.43  3.000
 02Q  H37   C37  C36   120.10  3.000
 02Q  H37   C37  C35   120.48  3.000
 02Q  C36   C37  C35   119.42  3.000
 02Q  H36   C36  C32   118.91  3.000
 02Q  H36   C36  C37   119.37  3.000
 02Q  C32   C36  C37   121.72  3.000
 02Q  C31   C32  C36   119.48  3.000
 02Q  C31   C32  C33   121.68  3.000
 02Q  C36   C32  C33   118.83  3.000
 02Q  H31A  C31  H31   106.00  3.000
 02Q  H31A  C31  C9    109.70  3.000
 02Q  H31   C31  C9    109.11  3.000
 02Q  H31A  C31  C32   110.36  3.000
 02Q  H31   C31  C32   109.08  3.000
 02Q  C9    C31  C32   112.38  3.000
 02Q  H9A   C9   H9    104.78  3.000
 02Q  H9A   C9   C31   110.21  3.000
 02Q  H9    C9   C31   109.55  3.000
 02Q  H9A   C9   C28   108.06  3.000
 02Q  H9    C9   C28   108.33  3.000
 02Q  C31   C9   C28   115.36  3.000
 02Q  H38B  C38  H38A  107.51  3.000
 02Q  H38B  C38  H38   107.41  3.000
 02Q  H38A  C38  H38   106.82  3.000
 02Q  H38B  C38  C33   110.98  3.000
 02Q  H38A  C38  C33   111.85  3.000
 02Q  H38   C38  C33   112.00  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
 02Q  CONST_01  C37  C36  C32  C33     0.00   0.0  0
 02Q  CONST_02  C37  C35  C34  C33     0.00   0.0  0
 02Q  CONST_03  C36  C32  C33  C34     0.00   0.0  0
 02Q  CONST_04  C36  C37  C35  C34     0.00   0.0  0
 02Q  CONST_05  C32  C33  C34  C35     0.00   0.0  0
 02Q  CONST_06  C32  C36  C37  C35     0.00   0.0  0
 02Q  CONST_07  C36  C32  C33  C38   180.00   0.0  0
 02Q  CONST_08  C35  C34  C33  C38   180.00   0.0  0
 02Q  CONST_09  C31  C32  C33  C34   180.00   0.0  0
 02Q  CONST_10  C31  C32  C36  C37   180.00   0.0  0
 02Q  CONST_11  H36  C36  C32  C33   180.00   0.0  0
 02Q  CONST_12  H35  C35  C34  C33   180.00   0.0  0
 02Q  CONST_13  H37  C37  C35  C34   180.00   0.0  0
 02Q  CONST_14  H34  C34  C35  C37   180.00   0.0  0
 02Q  Var_01    C9   C31  C32  C33    84.83  30.0  2
 02Q  Var_02    H38  C38  C33  C34   117.22  30.0  2
 02Q  Var_03    C32  C31  C9   C28  -178.94  30.0  3
 02Q  Var_04    O29  C28  C9   C31     1.95  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
 02Q  plan-1  C33  0.020
 02Q  plan-1  C34  0.020
 02Q  plan-1  C35  0.020
 02Q  plan-1  C37  0.020
 02Q  plan-1  C36  0.020
 02Q  plan-1  C32  0.020
 02Q  plan-1  C31  0.020
 02Q  plan-1  H34  0.020
 02Q  plan-1  H35  0.020
 02Q  plan-1  H37  0.020
 02Q  plan-1  H36  0.020
 02Q  plan-1  C38  0.020
 02Q  plan-2  C28  0.020
 02Q  plan-2  C9   0.020
 02Q  plan-2  O29  0.020
 02Q  plan-2  OXT  0.020

