# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:19:12 2021
#   Inital geometry file: a 82 line input string
#   Ligand name: (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccc(cc1)[C@H](C)C(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
 IBP  IBP  '(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid'  ligand  33  15  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IBP
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
 IBP  C1    C  C     0   0.557  67.8745  20.6961  192.7820
 IBP  C2    C  CH2   0  -0.490  68.2096  23.2445  186.8283
 IBP  C3    C  CH1   0  -0.230  68.5119  24.7071  187.1873
 IBP  C4    C  CH3   0  -0.655  68.4397  25.5805  185.9401
 IBP  C5    C  CH3   0  -0.648  69.8624  24.8552  187.8779
 IBP  C6    C  CH1   0  -0.447  67.9659  19.8220  191.5489
 IBP  C7    C  CH3   0  -0.644  66.8257  18.8140  191.4834
 IBP  C8    C  CR6   0   0.127  68.0316  20.7058  190.3209
 IBP  C9    C  CR16  0  -0.308  69.1331  20.6717  189.4749
 IBP  C10   C  CR16  0  -0.298  69.1849  21.4740  188.3422
 IBP  C11   C  CR6   0   0.126  68.1421  22.3382  188.0246
 IBP  C12   C  CR16  0  -0.293  67.0366  22.3652  188.8746
 IBP  C13   C  CR16  0  -0.275  66.9794  21.5628  190.0028
 IBP  O1    O  OH1   0  -0.589  68.9863  21.3972  192.9696
 IBP  O2    O  O     0  -0.437  66.9149  20.7733  193.5076
 IBP  H21   H  HCH2  0   0.241  67.2587  23.2082  186.2879
 IBP  H22   H  HCH2  0   0.233  68.9744  22.8829  186.1338
 IBP  H31   H  HCH1  0   0.220  67.7356  25.0451  187.8834
 IBP  H41   H  HCH3  0   0.227  68.6021  26.6315  186.1853
 IBP  H42   H  HCH3  0   0.214  69.2018  25.2904  185.2126
 IBP  H43   H  HCH3  0   0.225  67.4674  25.4991  185.4505
 IBP  H51   H  HCH3  0   0.226  70.0581  25.8986  188.1304
 IBP  H52   H  HCH3  0   0.228  69.9120  24.2752  188.8004
 IBP  H53   H  HCH3  0   0.211  70.6727  24.5138  187.2285
 IBP  H61   H  HCH1  0   0.292  68.9117  19.2755  191.6156
 IBP  H71   H  HCH3  0   0.242  66.9452  18.1820  190.6043
 IBP  H72   H  HCH3  0   0.241  66.8213  18.1683  192.3612
 IBP  H73   H  HCH3  0   0.233  65.8530  19.2999  191.4167
 IBP  H91   H  HCR6  0   0.250  69.9606  20.0083  189.6985
 IBP  H101  H  HCR6  0   0.246  70.0540  21.4276  187.6961
 IBP  H121  H  HCR6  0   0.244  66.2058  23.0246  188.6492
 IBP  H131  H  HCR6  0   0.251  66.1038  21.6096  190.6405
 IBP  HO1   H  HOH1  0   0.480  68.8958  21.9613  193.7523

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
 IBP  C1   C6    single    1.514  0.020  1.514
 IBP  C1   O1    single    1.328  0.020  1.328
 IBP  C1   O2    double    1.205  0.020  1.205
 IBP  C2   C3    single    1.536  0.020  1.536
 IBP  C2   C11   single    1.502  0.020  1.502
 IBP  C2   H21   single    0.970  0.020  1.090
 IBP  C2   H22   single    0.970  0.020  1.090
 IBP  C3   C4    single    1.524  0.020  1.524
 IBP  C3   C5    single    1.524  0.020  1.524
 IBP  C3   H31   single    0.970  0.020  1.090
 IBP  C4   H41   single    0.970  0.020  1.090
 IBP  C4   H42   single    0.970  0.020  1.090
 IBP  C4   H43   single    0.970  0.020  1.090
 IBP  C5   H51   single    0.970  0.020  1.090
 IBP  C5   H52   single    0.970  0.020  1.090
 IBP  C5   H53   single    0.970  0.020  1.090
 IBP  C6   C7    single    1.523  0.020  1.523
 IBP  C6   C8    single    1.514  0.020  1.514
 IBP  C6   H61   single    0.970  0.020  1.090
 IBP  C7   H71   single    0.970  0.020  1.090
 IBP  C7   H72   single    0.970  0.020  1.090
 IBP  C7   H73   single    0.970  0.020  1.090
 IBP  C8   C9    aromatic  1.389  0.020  1.389
 IBP  C8   C13   aromatic  1.394  0.020  1.394
 IBP  C9   C10   aromatic  1.389  0.020  1.389
 IBP  C9   H91   single    0.930  0.020  1.080
 IBP  C10  C11   aromatic  1.391  0.020  1.391
 IBP  C10  H101  single    0.930  0.020  1.080
 IBP  C11  C12   aromatic  1.395  0.020  1.395
 IBP  C12  C13   aromatic  1.386  0.020  1.386
 IBP  C12  H121  single    0.930  0.020  1.080
 IBP  C13  H131  single    0.930  0.020  1.080
 IBP  O1   HO1   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
 IBP  O2    C1   O1   123.21  3.000
 IBP  O2    C1   C6   125.11  3.000
 IBP  O1    C1   C6   111.67  3.000
 IBP  H22   C2   H21  106.43  3.000
 IBP  H22   C2   C11  109.72  3.000
 IBP  H21   C2   C11  109.53  3.000
 IBP  H22   C2   C3   108.98  3.000
 IBP  H21   C2   C3   108.54  3.000
 IBP  C11   C2   C3   113.40  3.000
 IBP  H31   C3   C5   108.05  3.000
 IBP  H31   C3   C4   108.02  3.000
 IBP  C5    C3   C4   110.92  3.000
 IBP  H31   C3   C2   107.62  3.000
 IBP  C5    C3   C2   111.89  3.000
 IBP  C4    C3   C2   110.18  3.000
 IBP  H43   C4   H42  107.63  3.000
 IBP  H43   C4   H41  107.76  3.000
 IBP  H42   C4   H41  107.54  3.000
 IBP  H43   C4   C3   111.50  3.000
 IBP  H42   C4   C3   111.07  3.000
 IBP  H41   C4   C3   111.15  3.000
 IBP  H53   C5   H52  107.62  3.000
 IBP  H53   C5   H51  107.64  3.000
 IBP  H52   C5   H51  107.73  3.000
 IBP  H53   C5   C3   110.94  3.000
 IBP  H52   C5   C3   111.83  3.000
 IBP  H51   C5   C3   110.90  3.000
 IBP  H61   C6   C8   107.66  3.000
 IBP  H61   C6   C7   108.60  3.000
 IBP  C8    C6   C7   112.57  3.000
 IBP  H61   C6   C1   106.90  3.000
 IBP  C8    C6   C1   109.04  3.000
 IBP  C7    C6   C1   111.83  3.000
 IBP  H73   C7   H72  108.06  3.000
 IBP  H73   C7   H71  107.90  3.000
 IBP  H72   C7   H71  107.87  3.000
 IBP  H73   C7   C6   112.07  3.000
 IBP  H72   C7   C6   111.13  3.000
 IBP  H71   C7   C6   109.66  3.000
 IBP  C13   C8   C9   118.34  3.000
 IBP  C13   C8   C6   120.74  3.000
 IBP  C9    C8   C6   120.92  3.000
 IBP  H91   C9   C10  119.55  3.000
 IBP  H91   C9   C8   119.65  3.000
 IBP  C10   C9   C8   120.79  3.000
 IBP  H101  C10  C11  119.44  3.000
 IBP  H101  C10  C9   119.42  3.000
 IBP  C11   C10  C9   121.13  3.000
 IBP  C12   C11  C10  117.84  3.000
 IBP  C12   C11  C2   120.61  3.000
 IBP  C10   C11  C2   121.53  3.000
 IBP  H121  C12  C13  119.32  3.000
 IBP  H121  C12  C11  119.50  3.000
 IBP  C13   C12  C11  121.18  3.000
 IBP  H131  C13  C12  119.16  3.000
 IBP  H131  C13  C8   120.13  3.000
 IBP  C12   C13  C8   120.71  3.000
 IBP  HO1   O1   C1   110.08  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
 IBP  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 IBP  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 IBP  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 IBP  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 IBP  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 IBP  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 IBP  CONST_07  C9    C10  C11  C2    180.00   0.0  0
 IBP  CONST_08  C13   C12  C11  C2    180.00   0.0  0
 IBP  CONST_09  C10   C9   C8   C6    180.00   0.0  0
 IBP  CONST_10  C12   C13  C8   C6    180.00   0.0  0
 IBP  CONST_11  H101  C10  C9   C8    180.00   0.0  0
 IBP  CONST_12  H121  C12  C13  C8    180.00   0.0  0
 IBP  CONST_13  H131  C13  C8   C9    180.00   0.0  0
 IBP  CONST_14  H91   C9   C10  C11   180.00   0.0  0
 IBP  CONST_15  HO1   O1   C1   C6    180.00   0.0  0
 IBP  Var_01    C10   C11  C2   C3   -103.52  30.0  2
 IBP  Var_02    C11   C2   C3   C4   -174.92  30.0  1
 IBP  Var_03    H41   C4   C3   C2    177.12  30.0  3
 IBP  Var_04    H51   C5   C3   C2   -179.69  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IBP  chir_01  C6  C1  C7  C8  negativ

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
 IBP  plan-1  C2    0.020
 IBP  plan-1  C6    0.020
 IBP  plan-1  C8    0.020
 IBP  plan-1  C9    0.020
 IBP  plan-1  C10   0.020
 IBP  plan-1  C11   0.020
 IBP  plan-1  C12   0.020
 IBP  plan-1  C13   0.020
 IBP  plan-1  H91   0.020
 IBP  plan-1  H101  0.020
 IBP  plan-1  H121  0.020
 IBP  plan-1  H131  0.020
 IBP  plan-2  C1    0.020
 IBP  plan-2  C6    0.020
 IBP  plan-2  O1    0.020
 IBP  plan-2  O2    0.020
 IBP  plan-2  HO1   0.020

