# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:34:07 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  24  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   0.553   2.9750  -0.2078   0.0929
 02Q  C33   C  CR6   0   0.058  -1.5417   0.9295  -0.0941
 02Q  C34   C  CR16  0  -0.294  -2.8775   0.8584   0.2965
 02Q  C35   C  CR16  0  -0.259  -3.5327  -0.3584   0.4264
 02Q  C37   C  CR16  0  -0.259  -2.8497  -1.5350   0.1583
 02Q  C36   C  CR16  0  -0.303  -1.5207  -1.4764  -0.2375
 02Q  C32   C  CR6   0   0.095  -0.8536  -0.2613  -0.3684
 02Q  C31   C  CH2   0  -0.523   0.5970  -0.2581  -0.7713
 02Q  C9    C  CH2   0  -0.576   1.5136  -0.2364   0.4464
 02Q  O29   O  O     0  -0.445   3.4181  -0.1829  -1.0283
 02Q  H38   H  HCH3  0   0.244  -0.0578   2.3910   0.4938
 02Q  H38A  H  HCH3  0   0.246  -0.4476   2.4190  -1.2165
 02Q  H38B  H  HCH3  0   0.252  -1.5824   3.0766  -0.0454
 02Q  H34   H  HCR6  0   0.245  -3.4155   1.7773   0.4997
 02Q  H35   H  HCR6  0   0.251  -4.5715  -0.3842   0.7298
 02Q  H37   H  HCR6  0   0.251  -3.3462  -2.4922   0.2530
 02Q  H36   H  HCR6  0   0.244  -0.9886  -2.3955  -0.4556
 02Q  H31   H  HCH2  0   0.259   0.8076  -1.1502  -1.3641
 02Q  H31A  H  HCH2  0   0.251   0.8132   0.5963  -1.4153
 02Q  H9    H  HCH2  0   0.288   1.3312  -1.1118   1.0768
 02Q  H9A   H  HCH2  0   0.285   1.3042   0.6265   1.0854
 02Q  OXT   O  OH1   0  -0.596   3.7445  -0.2129   1.1771
 02Q  HXT   H  HOH1  0   0.479   4.6782  -0.1939   0.9199
 02Q  C38   C  CH3   0  -0.747  -0.8731   2.2693  -0.2225

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   double    1.206  0.020  1.206
 02Q  C28  C9    single    1.504  0.020  1.504
 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  1.402  0.020  1.402
 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  1.392  0.020  1.392
 02Q  C36  H36   single    0.930  0.020  1.080
 02Q  C31  C32   single    1.506  0.020  1.506
 02Q  C9   C31   single    1.524  0.020  1.524
 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   single    1.330  0.020  1.330
 02Q  OXT  HXT   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
 02Q  OXT   C28  O29   123.07  3.000
 02Q  OXT   C28  C9    111.76  3.000
 02Q  O29   C28  C9    125.18  3.000
 02Q  C32   C33  C34   118.80  3.000
 02Q  C34   C33  C38   119.73  3.000
 02Q  C32   C33  C38   121.46  3.000
 02Q  H34   C34  C35   119.43  3.000
 02Q  H34   C34  C33   119.01  3.000
 02Q  C35   C34  C33   121.56  3.000
 02Q  H35   C35  C37   120.44  3.000
 02Q  H35   C35  C34   120.00  3.000
 02Q  C37   C35  C34   119.56  3.000
 02Q  H37   C37  C36   120.11  3.000
 02Q  H37   C37  C35   120.49  3.000
 02Q  C36   C37  C35   119.40  3.000
 02Q  H36   C36  C32   119.06  3.000
 02Q  H36   C36  C37   119.44  3.000
 02Q  C32   C36  C37   121.50  3.000
 02Q  C31   C32  C36   119.25  3.000
 02Q  C31   C32  C33   121.56  3.000
 02Q  C36   C32  C33   119.18  3.000
 02Q  H31A  C31  H31   106.32  3.000
 02Q  H31A  C31  C9    109.94  3.000
 02Q  H31   C31  C9    109.24  3.000
 02Q  H31A  C31  C32   110.51  3.000
 02Q  H31   C31  C32   109.24  3.000
 02Q  C9    C31  C32   111.45  3.000
 02Q  H9A   C9   H9    105.23  3.000
 02Q  H9A   C9   C31   111.27  3.000
 02Q  H9    C9   C31   110.41  3.000
 02Q  H9A   C9   C28   107.96  3.000
 02Q  H9    C9   C28   108.22  3.000
 02Q  C31   C9   C28   113.38  3.000
 02Q  HXT   OXT  C28   109.96  3.000
 02Q  H38B  C38  H38A  107.47  3.000
 02Q  H38B  C38  H38   107.27  3.000
 02Q  H38A  C38  H38   106.92  3.000
 02Q  H38B  C38  C33   110.92  3.000
 02Q  H38A  C38  C33   111.93  3.000
 02Q  H38   C38  C33   112.06  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  CONST_15  HXT  OXT  C28  C9    180.00   0.0  0
 02Q  Var_01    C9   C31  C32  C33    85.32  30.0  2
 02Q  Var_02    H38  C38  C33  C34   115.88  30.0  2
 02Q  Var_03    C32  C31  C9   C28  -178.98  30.0  3
 02Q  Var_04    O29  C28  C9   C31     1.10  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
 02Q  plan-2  HXT  0.020

