# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:32:16 2020
#   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  32  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.432  -0.4391  -0.1283  -3.6013
 IBP  C2    C  CH2    0  -0.486  -0.8213  -0.4528   3.0217
 IBP  C3    C  CH1    0  -0.229  -0.0101   0.4754   3.9376
 IBP  C4    C  CH3    0  -0.655  -0.5095   0.3570   5.3734
 IBP  C5    C  CH3    0  -0.648   1.4835   0.1830   3.8574
 IBP  C6    C  CH1    0  -0.491   0.7362  -0.0319  -2.5916
 IBP  C7    C  CH3    0  -0.648   1.5554   1.2373  -2.8449
 IBP  C8    C  CR6    0   0.199   0.3088  -0.1438  -1.1552
 IBP  C9    C  CR16   0  -0.325   0.6531  -1.2552  -0.3941
 IBP  C10   C  CR16   0  -0.301   0.2830  -1.3649   0.9425
 IBP  C11   C  CR6    0   0.119  -0.4432  -0.3605   1.5698
 IBP  C12   C  CR16   0  -0.303  -0.7907   0.7568   0.8080
 IBP  C13   C  CR16   0  -0.289  -0.4273   0.8610  -0.5246
 IBP  O1    O  OC    -1  -0.619  -0.1122  -0.0898  -4.8050
 IBP  O2    O  O      0  -0.595  -1.5931  -0.2399  -3.1502
 IBP  H21   H  HCH2   0   0.227  -0.6970  -1.4846   3.3667
 IBP  H22   H  HCH2   0   0.235  -1.8831  -0.2143   3.1389
 IBP  H31   H  HCH1   0   0.218  -0.1770   1.5058   3.6020
 IBP  H41   H  HCH3   0   0.226   0.0221   1.0414   6.0367
 IBP  H42   H  HCH3   0   0.224  -1.5746   0.5842   5.4484
 IBP  H43   H  HCH3   0   0.213  -0.3592  -0.6564   5.7544
 IBP  H51   H  HCH3   0   0.210   1.6941  -0.8494   4.1480
 IBP  H52   H  HCH3   0   0.229   1.8716   0.3283   2.8487
 IBP  H53   H  HCH3   0   0.224   2.0465   0.8361   4.5264
 IBP  H61   H  HCH1   0   0.236   1.3959  -0.8824  -2.8026
 IBP  H71   H  HCH3   0   0.214   0.9511   2.1397  -2.7330
 IBP  H72   H  HCH3   0   0.219   2.3909   1.3110  -2.1472
 IBP  H73   H  HCH3   0   0.227   1.9602   1.2367  -3.8556
 IBP  H91   H  HCR6   0   0.236   1.2216  -2.0571  -0.8527
 IBP  H101  H  HCR6   0   0.235   0.5713  -2.2466   1.5042
 IBP  H121  H  HCR6   0   0.234  -1.3612   1.5575   1.2666
 IBP  H131  H  HCR6   0   0.231  -0.7239   1.7427  -1.0803

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    1.552  0.020  1.552
 IBP  C1   O1    deloc     1.248  0.020  1.248
 IBP  C1   O2    deloc     1.244  0.020  1.244
 IBP  C2   C3    single    1.536  0.020  1.536
 IBP  C2   C11   single    1.503  0.020  1.503
 IBP  C2   H21   single    0.970  0.020  1.090
 IBP  C2   H22   single    0.970  0.020  1.090
 IBP  C3   C4    single    1.525  0.020  1.525
 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    1.532  0.020  1.532
 IBP  C6   C8    single    1.503  0.020  1.503
 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  1.390  0.020  1.390
 IBP  C8   C13   aromatic  1.396  0.020  1.396
 IBP  C9   C10   aromatic  1.391  0.020  1.391
 IBP  C9   H91   single    0.930  0.020  1.080
 IBP  C10  C11   aromatic  1.389  0.020  1.389
 IBP  C10  H101  single    0.930  0.020  1.080
 IBP  C11  C12   aromatic  1.396  0.020  1.396
 IBP  C12  C13   aromatic  1.385  0.020  1.385
 IBP  C12  H121  single    0.930  0.020  1.080
 IBP  C13  H131  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
 IBP  O2    C1   O1   126.55  3.000
 IBP  O2    C1   C6   118.16  3.000
 IBP  O1    C1   C6   115.29  3.000
 IBP  H22   C2   H21  106.36  3.000
 IBP  H22   C2   C11  109.52  3.000
 IBP  H21   C2   C11  109.49  3.000
 IBP  H22   C2   C3   108.47  3.000
 IBP  H21   C2   C3   108.76  3.000
 IBP  C11   C2   C3   113.96  3.000
 IBP  H31   C3   C5   108.27  3.000
 IBP  H31   C3   C4   108.14  3.000
 IBP  C5    C3   C4   110.83  3.000
 IBP  H31   C3   C2   107.75  3.000
 IBP  C5    C3   C2   111.73  3.000
 IBP  C4    C3   C2   109.98  3.000
 IBP  H43   C4   H42  107.65  3.000
 IBP  H43   C4   H41  107.62  3.000
 IBP  H42   C4   H41  107.64  3.000
 IBP  H43   C4   C3   110.81  3.000
 IBP  H42   C4   C3   111.60  3.000
 IBP  H41   C4   C3   111.35  3.000
 IBP  H53   C5   H52  107.68  3.000
 IBP  H53   C5   H51  107.63  3.000
 IBP  H52   C5   H51  107.65  3.000
 IBP  H53   C5   C3   111.01  3.000
 IBP  H52   C5   C3   111.83  3.000
 IBP  H51   C5   C3   110.86  3.000
 IBP  H61   C6   C8   107.29  3.000
 IBP  H61   C6   C7   106.80  3.000
 IBP  C8    C6   C7   111.83  3.000
 IBP  H61   C6   C1   106.39  3.000
 IBP  C8    C6   C1   113.69  3.000
 IBP  C7    C6   C1   110.41  3.000
 IBP  H73   C7   H72  108.00  3.000
 IBP  H73   C7   H71  107.54  3.000
 IBP  H72   C7   H71  107.61  3.000
 IBP  H73   C7   C6   110.60  3.000
 IBP  H72   C7   C6   111.09  3.000
 IBP  H71   C7   C6   111.83  3.000
 IBP  C13   C8   C9   117.30  3.000
 IBP  C13   C8   C6   121.87  3.000
 IBP  C9    C8   C6   120.82  3.000
 IBP  H91   C9   C10  119.16  3.000
 IBP  H91   C9   C8   119.30  3.000
 IBP  C10   C9   C8   121.54  3.000
 IBP  H101  C10  C11  119.53  3.000
 IBP  H101  C10  C9   119.41  3.000
 IBP  C11   C10  C9   121.06  3.000
 IBP  C12   C11  C10  117.53  3.000
 IBP  C12   C11  C2   120.90  3.000
 IBP  C10   C11  C2   121.56  3.000
 IBP  H121  C12  C13  119.28  3.000
 IBP  H121  C12  C11  119.40  3.000
 IBP  C13   C12  C11  121.32  3.000
 IBP  H131  C13  C12  118.87  3.000
 IBP  H131  C13  C8   119.89  3.000
 IBP  C12   C13  C8   121.24  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  Var_01    C10   C11  C2   C3    106.23  30.0  2
 IBP  Var_02    C11   C2   C3   C4    177.38  30.0  2
 IBP  Var_03    H41   C4   C3   C2   -177.43  30.0  3
 IBP  Var_04    H51   C5   C3   C2    -59.36  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

