# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:47:43 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (12S)-12-methyltetradecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CCCCCCCCCCC(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
 BNV  BNV  '(12S)-12-methyltetradecanoic acid'  ligand  47  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BNV
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
 BNV  C01  C  C     0   0.549  -7.5321  -0.1694  -0.0396
 BNV  C02  C  CH2   0  -0.579  -6.2394   0.5798  -0.2026
 BNV  C03  C  CH2   0  -0.417  -5.0008  -0.2746   0.0098
 BNV  C04  C  CH2   0  -0.414  -3.7188   0.5298  -0.1624
 BNV  C05  C  CH2   0  -0.412  -2.4633  -0.3081   0.0404
 BNV  C06  C  CH2   0  -0.412  -1.1753   0.4878  -0.1255
 BNV  C07  C  CH2   0  -0.411   0.0791  -0.3526   0.0754
 BNV  C08  C  CH2   0  -0.411   1.3705   0.4372  -0.0945
 BNV  C09  C  CH2   0  -0.409   2.6213  -0.4088   0.1062
 BNV  C10  C  CH2   0  -0.420   3.9174   0.3738  -0.0675
 BNV  C11  C  CH2   0  -0.396   5.1552  -0.4884   0.1503
 BNV  C12  C  CH1   0  -0.219   6.4929   0.1993  -0.1340
 BNV  C13  C  CH2   0  -0.406   7.6321  -0.8194  -0.0250
 BNV  C14  C  CH3   0  -0.668   6.7210   1.3984   0.7818
 BNV  C15  C  CH3   0  -0.670   8.9898  -0.3096  -0.4895
 BNV  O01  O  O     0  -0.446  -7.6306  -1.3343   0.2569
 BNV  O02  O  OH1   0  -0.599  -8.5880   0.6099  -0.2611
 BNV  H1   H  HCH2  0   0.274  -6.2303   1.0296  -1.2008
 BNV  H2   H  HCH2  0   0.275  -6.2488   1.4240   0.4949
 BNV  H3   H  HCH2  0   0.224  -5.0209  -0.7152   1.0103
 BNV  H4   H  HCH2  0   0.224  -5.0025  -1.1100  -0.6957
 BNV  H5   H  HCH2  0   0.212  -3.6996   0.9778  -1.1620
 BNV  H6   H  HCH2  0   0.212  -3.7154   1.3670   0.5445
 BNV  H7   H  HCH2  0   0.208  -2.4845  -0.7590   1.0389
 BNV  H8   H  HCH2  0   0.208  -2.4670  -1.1434  -0.6686
 BNV  H9   H  HCH2  0   0.207  -1.1544   0.9404  -1.1233
 BNV  H10  H  HCH2  0   0.207  -1.1708   1.3223   0.5847
 BNV  H11  H  HCH2  0   0.206   0.0587  -0.8018   1.0747
 BNV  H12  H  HCH2  0   0.206   0.0714  -1.1899  -0.6317
 BNV  H13  H  HCH2  0   0.206   1.3920   0.8868  -1.0937
 BNV  H14  H  HCH2  0   0.206   1.3797   1.2737   0.6134
 BNV  H15  H  HCH2  0   0.206   2.6001  -0.8559   1.1065
 BNV  H16  H  HCH2  0   0.206   2.6076  -1.2476  -0.5989
 BNV  H17  H  HCH2  0   0.205   3.9475   0.8068  -1.0740
 BNV  H18  H  HCH2  0   0.211   3.9159   1.2200   0.6263
 BNV  H19  H  HCH2  0   0.202   5.1595  -0.8659   1.1803
 BNV  H20  H  HCH2  0   0.210   5.0805  -1.3720  -0.4935
 BNV  H21  H  HCH1  0   0.201   6.4684   0.5618  -1.1706
 BNV  H22  H  HCH2  0   0.205   7.7047  -1.1623   1.0133
 BNV  H23  H  HCH2  0   0.215   7.3660  -1.7023  -0.6148
 BNV  H24  H  HCH3  0   0.210   6.7268   1.0869   1.8299
 BNV  H25  H  HCH3  0   0.229   7.6741   1.8870   0.5776
 BNV  H26  H  HCH3  0   0.229   5.9432   2.1532   0.6650
 BNV  H27  H  HCH3  0   0.215   8.9498   0.0269  -1.5274
 BNV  H28  H  HCH3  0   0.220   9.3430   0.5274   0.1136
 BNV  H29  H  HCH3  0   0.227   9.7448  -1.0941  -0.4269
 BNV  H30  H  HOH1  0   0.478  -9.4036   0.0993  -0.1490

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
 BNV  O01  C01  double  1.206  0.020  1.206
 BNV  C01  O02  single  1.331  0.020  1.331
 BNV  C01  C02  single  1.503  0.020  1.503
 BNV  C02  C03  single  1.520  0.020  1.520
 BNV  C03  C04  single  1.523  0.020  1.523
 BNV  C04  C05  single  1.523  0.020  1.523
 BNV  C05  C06  single  1.523  0.020  1.523
 BNV  C06  C07  single  1.523  0.020  1.523
 BNV  C07  C08  single  1.523  0.020  1.523
 BNV  C08  C09  single  1.523  0.020  1.523
 BNV  C09  C10  single  1.524  0.020  1.524
 BNV  C10  C11  single  1.524  0.020  1.524
 BNV  C11  C12  single  1.531  0.020  1.531
 BNV  C13  C12  single  1.532  0.020  1.532
 BNV  C13  C15  single  1.523  0.020  1.523
 BNV  C12  C14  single  1.526  0.020  1.526
 BNV  C02  H1   single  0.970  0.020  1.090
 BNV  C02  H2   single  0.970  0.020  1.090
 BNV  C03  H3   single  0.970  0.020  1.090
 BNV  C03  H4   single  0.970  0.020  1.090
 BNV  C04  H5   single  0.970  0.020  1.090
 BNV  C04  H6   single  0.970  0.020  1.090
 BNV  C05  H7   single  0.970  0.020  1.090
 BNV  C05  H8   single  0.970  0.020  1.090
 BNV  C06  H9   single  0.970  0.020  1.090
 BNV  C06  H10  single  0.970  0.020  1.090
 BNV  C07  H11  single  0.970  0.020  1.090
 BNV  C07  H12  single  0.970  0.020  1.090
 BNV  C08  H13  single  0.970  0.020  1.090
 BNV  C08  H14  single  0.970  0.020  1.090
 BNV  C09  H15  single  0.970  0.020  1.090
 BNV  C09  H16  single  0.970  0.020  1.090
 BNV  C10  H17  single  0.970  0.020  1.090
 BNV  C10  H18  single  0.970  0.020  1.090
 BNV  C11  H19  single  0.970  0.020  1.090
 BNV  C11  H20  single  0.970  0.020  1.090
 BNV  C12  H21  single  0.970  0.020  1.090
 BNV  C13  H22  single  0.970  0.020  1.090
 BNV  C13  H23  single  0.970  0.020  1.090
 BNV  C14  H24  single  0.970  0.020  1.090
 BNV  C14  H25  single  0.970  0.020  1.090
 BNV  C14  H26  single  0.970  0.020  1.090
 BNV  C15  H27  single  0.970  0.020  1.090
 BNV  C15  H28  single  0.970  0.020  1.090
 BNV  C15  H29  single  0.970  0.020  1.090
 BNV  O02  H30  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
 BNV  O02  C01  O01  122.80  3.000
 BNV  O02  C01  C02  111.87  3.000
 BNV  O01  C01  C02  125.33  3.000
 BNV  H2   C02  H1   105.31  3.000
 BNV  H2   C02  C03  110.57  3.000
 BNV  H1   C02  C03  110.59  3.000
 BNV  H2   C02  C01  107.93  3.000
 BNV  H1   C02  C01  108.11  3.000
 BNV  C03  C02  C01  113.93  3.000
 BNV  H4   C03  H3   106.41  3.000
 BNV  H4   C03  C04  109.37  3.000
 BNV  H3   C03  C04  109.37  3.000
 BNV  H4   C03  C02  109.76  3.000
 BNV  H3   C03  C02  109.85  3.000
 BNV  C04  C03  C02  111.92  3.000
 BNV  H6   C04  H5   106.03  3.000
 BNV  H6   C04  C05  109.39  3.000
 BNV  H5   C04  C05  109.39  3.000
 BNV  H6   C04  C03  109.46  3.000
 BNV  H5   C04  C03  109.50  3.000
 BNV  C05  C04  C03  112.84  3.000
 BNV  H8   C05  H7   106.02  3.000
 BNV  H8   C05  C06  109.31  3.000
 BNV  H7   C05  C06  109.31  3.000
 BNV  H8   C05  C04  109.30  3.000
 BNV  H7   C05  C04  109.38  3.000
 BNV  C06  C05  C04  113.27  3.000
 BNV  H10  C06  H9   106.00  3.000
 BNV  H10  C06  C07  109.35  3.000
 BNV  H9   C06  C07  109.41  3.000
 BNV  H10  C06  C05  109.32  3.000
 BNV  H9   C06  C05  109.34  3.000
 BNV  C07  C06  C05  113.18  3.000
 BNV  H12  C07  H11  105.97  3.000
 BNV  H12  C07  C08  109.27  3.000
 BNV  H11  C07  C08  109.27  3.000
 BNV  H12  C07  C06  109.31  3.000
 BNV  H11  C07  C06  109.34  3.000
 BNV  C08  C07  C06  113.41  3.000
 BNV  H14  C08  H13  106.00  3.000
 BNV  H14  C08  C09  109.39  3.000
 BNV  H13  C08  C09  109.39  3.000
 BNV  H14  C08  C07  109.32  3.000
 BNV  H13  C08  C07  109.33  3.000
 BNV  C09  C08  C07  113.17  3.000
 BNV  H16  C09  H15  105.95  3.000
 BNV  H16  C09  C10  109.29  3.000
 BNV  H15  C09  C10  109.27  3.000
 BNV  H16  C09  C08  109.28  3.000
 BNV  H15  C09  C08  109.33  3.000
 BNV  C10  C09  C08  113.46  3.000
 BNV  H18  C10  H17  106.07  3.000
 BNV  H18  C10  C11  110.37  3.000
 BNV  H17  C10  C11  109.41  3.000
 BNV  H18  C10  C09  108.89  3.000
 BNV  H17  C10  C09  109.32  3.000
 BNV  C11  C10  C09  112.58  3.000
 BNV  H20  C11  H19  105.92  3.000
 BNV  H20  C11  C12  108.23  3.000
 BNV  H19  C11  C12  109.00  3.000
 BNV  H20  C11  C10  108.47  3.000
 BNV  H19  C11  C10  109.39  3.000
 BNV  C12  C11  C10  115.41  3.000
 BNV  H21  C12  C14  108.08  3.000
 BNV  H21  C12  C13  107.65  3.000
 BNV  C14  C12  C13  111.63  3.000
 BNV  H21  C12  C11  107.70  3.000
 BNV  C14  C12  C11  111.85  3.000
 BNV  C13  C12  C11  109.75  3.000
 BNV  H23  C13  H22  105.92  3.000
 BNV  H23  C13  C15  108.81  3.000
 BNV  H22  C13  C15  109.55  3.000
 BNV  H23  C13  C12  108.49  3.000
 BNV  H22  C13  C12  108.95  3.000
 BNV  C15  C13  C12  114.75  3.000
 BNV  H26  C14  H25  107.06  3.000
 BNV  H26  C14  H24  107.68  3.000
 BNV  H25  C14  H24  107.61  3.000
 BNV  H26  C14  C12  111.91  3.000
 BNV  H25  C14  C12  111.74  3.000
 BNV  H24  C14  C12  110.62  3.000
 BNV  H29  C15  H28  107.23  3.000
 BNV  H29  C15  H27  107.56  3.000
 BNV  H28  C15  H27  107.53  3.000
 BNV  H29  C15  C13  111.03  3.000
 BNV  H28  C15  C13  112.15  3.000
 BNV  H27  C15  C13  111.13  3.000
 BNV  H30  O02  C01  109.88  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
 BNV  CONST_01  H30  O02  C01  C02   180.00   0.0  0
 BNV  Var_01    C04  C03  C02  C01  -179.85  30.0  3
 BNV  Var_02    C05  C04  C03  C02  -179.76  30.0  3
 BNV  Var_03    O01  C01  C02  C03     1.38  30.0  2
 BNV  Var_04    C06  C05  C04  C03  -179.83  30.0  3
 BNV  Var_05    C07  C06  C05  C04  -179.90  30.0  3
 BNV  Var_06    C08  C07  C06  C05   179.78  30.0  3
 BNV  Var_07    C09  C08  C07  C06  -179.94  30.0  3
 BNV  Var_08    C10  C09  C08  C07   179.79  30.0  3
 BNV  Var_09    C11  C10  C09  C08   179.47  30.0  3
 BNV  Var_10    C12  C11  C10  C09   174.60  30.0  3
 BNV  Var_11    H27  C15  C13  C12   -57.86  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
 BNV  chir_01  C12  C11  C13  C14  positiv

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
 BNV  plan-1  C01  0.020
 BNV  plan-1  C02  0.020
 BNV  plan-1  O01  0.020
 BNV  plan-1  O02  0.020
 BNV  plan-1  H30  0.020

