# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:31:05 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 12-hydroxydodecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCCCCC(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
 12H  12H  '12-hydroxydodecanoic acid'  ligand  39  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_12H
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
 12H  C1    C  CH2   0  -0.137   0.4034  -0.0143   7.4056
 12H  C2    C  CH2   0  -0.453  -0.4425  -0.0153   6.1478
 12H  C3    C  CH2   0  -0.424   0.4132  -0.0190   4.8868
 12H  C4    C  CH2   0  -0.410  -0.4094  -0.0214   3.6045
 12H  C5    C  CH2   0  -0.412   0.4497  -0.0250   2.3462
 12H  C6    C  CH2   0  -0.413  -0.3650  -0.0288   1.0588
 12H  C7    C  CH2   0  -0.412   0.4990  -0.0309  -0.1964
 12H  C8    C  CH2   0  -0.413  -0.3118  -0.0333  -1.4862
 12H  C9    C  CH2   0  -0.415   0.5567  -0.0368  -2.7378
 12H  C10   C  CH2   0  -0.418  -0.2581  -0.0341  -4.0253
 12H  C11   C  CH2   0  -0.580   0.6332  -0.0372  -5.2564
 12H  C12   C  C     0   0.549  -0.1210  -0.0318  -6.5567
 12H  O13   O  OH1   0  -0.676  -0.4421  -0.0100   8.5369
 12H  O14   O  O     0  -0.446  -1.3215   0.0002  -6.6666
 12H  O15   O  OH1   0  -0.599   0.6992  -0.0643  -7.6042
 12H  H11   H  HCH2  0   0.186   1.0620   0.8650   7.3958
 12H  H12   H  HCH2  0   0.186   1.0578  -0.8968   7.3995
 12H  H21   H  HCH2  0   0.217  -1.0967  -0.8933   6.1492
 12H  H22   H  HCH2  0   0.217  -1.0941   0.8647   6.1459
 12H  H31   H  HCH2  0   0.211   1.0728   0.8560   4.8905
 12H  H32   H  HCH2  0   0.211   1.0713  -0.8949   4.8947
 12H  H41   H  HCH2  0   0.208  -1.0687  -0.8966   3.5971
 12H  H42   H  HCH2  0   0.208  -1.0678   0.8545   3.5927
 12H  H51   H  HCH2  0   0.207   1.1091   0.8503   2.3552
 12H  H52   H  HCH2  0   0.207   1.1093  -0.9001   2.3603
 12H  H61   H  HCH2  0   0.207  -1.0236  -0.9047   1.0479
 12H  H62   H  HCH2  0   0.207  -1.0252   0.8458   1.0437
 12H  H71   H  HCH2  0   0.207   1.1580   0.8446  -0.1839
 12H  H72   H  HCH2  0   0.207   1.1586  -0.9059  -0.1808
 12H  H81   H  HCH2  0   0.209  -0.9711  -0.9085  -1.4995
 12H  H82   H  HCH2  0   0.209  -0.9702   0.8425  -1.5035
 12H  H91   H  HCH2  0   0.212   1.2190   0.8360  -2.7224
 12H  H92   H  HCH2  0   0.212   1.2122  -0.9147  -2.7218
 12H  H101  H  HCH2  0   0.224  -0.9155  -0.9078  -4.0405
 12H  H102  H  HCH2  0   0.224  -0.9098   0.8438  -4.0407
 12H  H111  H  HCH2  0   0.275   1.2994   0.8320  -5.2485
 12H  H112  H  HCH2  0   0.274   1.2950  -0.9093  -5.2492
 12H  H13   H  HOH1  0   0.451   0.1102  -0.0058   9.3236
 12H  H15   H  HOH1  0   0.478   0.1861  -0.0576  -8.4261

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
 12H  C1   C2    single  1.516  0.020  1.516
 12H  C1   O13   single  1.412  0.020  1.412
 12H  C1   H11   single  0.970  0.020  1.090
 12H  C1   H12   single  0.970  0.020  1.090
 12H  C2   C3    single  1.524  0.020  1.524
 12H  C2   H21   single  0.970  0.020  1.090
 12H  C2   H22   single  0.970  0.020  1.090
 12H  C3   C4    single  1.523  0.020  1.523
 12H  C3   H31   single  0.970  0.020  1.090
 12H  C3   H32   single  0.970  0.020  1.090
 12H  C4   C5    single  1.524  0.020  1.524
 12H  C4   H41   single  0.970  0.020  1.090
 12H  C4   H42   single  0.970  0.020  1.090
 12H  C5   C6    single  1.524  0.020  1.524
 12H  C5   H51   single  0.970  0.020  1.090
 12H  C5   H52   single  0.970  0.020  1.090
 12H  C6   C7    single  1.524  0.020  1.524
 12H  C6   H61   single  0.970  0.020  1.090
 12H  C6   H62   single  0.970  0.020  1.090
 12H  C7   C8    single  1.523  0.020  1.523
 12H  C7   H71   single  0.970  0.020  1.090
 12H  C7   H72   single  0.970  0.020  1.090
 12H  C8   C9    single  1.523  0.020  1.523
 12H  C8   H81   single  0.970  0.020  1.090
 12H  C8   H82   single  0.970  0.020  1.090
 12H  C9   C10   single  1.524  0.020  1.524
 12H  C9   H91   single  0.970  0.020  1.090
 12H  C9   H92   single  0.970  0.020  1.090
 12H  C10  C11   single  1.520  0.020  1.520
 12H  C10  H101  single  0.970  0.020  1.090
 12H  C10  H102  single  0.970  0.020  1.090
 12H  C11  C12   single  1.503  0.020  1.503
 12H  C11  H111  single  0.970  0.020  1.090
 12H  C11  H112  single  0.970  0.020  1.090
 12H  C12  O14   double  1.206  0.020  1.206
 12H  C12  O15   single  1.331  0.020  1.331
 12H  O13  H13   single  0.850  0.020  0.980
 12H  O15  H15   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
 12H  H12   C1   H11   106.61  3.000
 12H  H12   C1   O13   111.31  3.000
 12H  H11   C1   O13   111.32  3.000
 12H  H12   C1   C2    109.10  3.000
 12H  H11   C1   C2    109.12  3.000
 12H  O13   C1   C2    109.30  3.000
 12H  H22   C2   H21   106.79  3.000
 12H  H22   C2   C3    109.56  3.000
 12H  H21   C2   C3    109.55  3.000
 12H  H22   C2   C1    109.45  3.000
 12H  H21   C2   C1    109.44  3.000
 12H  C3    C2   C1    111.92  3.000
 12H  H32   C3   H31   106.07  3.000
 12H  H32   C3   C4    109.21  3.000
 12H  H31   C3   C4    109.22  3.000
 12H  H32   C3   C2    109.47  3.000
 12H  H31   C3   C2    109.47  3.000
 12H  C4    C3   C2    113.16  3.000
 12H  H42   C4   H41   106.07  3.000
 12H  H42   C4   C5    109.38  3.000
 12H  H41   C4   C5    109.38  3.000
 12H  H42   C4   C3    109.40  3.000
 12H  H41   C4   C3    109.38  3.000
 12H  C5    C4   C3    113.00  3.000
 12H  H52   C5   H51   106.00  3.000
 12H  H52   C5   C6    109.31  3.000
 12H  H51   C5   C6    109.31  3.000
 12H  H52   C5   C4    109.31  3.000
 12H  H51   C5   C4    109.30  3.000
 12H  C6    C5   C4    113.35  3.000
 12H  H62   C6   H61   106.00  3.000
 12H  H62   C6   C7    109.35  3.000
 12H  H61   C6   C7    109.35  3.000
 12H  H62   C6   C5    109.38  3.000
 12H  H61   C6   C5    109.38  3.000
 12H  C7    C6   C5    113.13  3.000
 12H  H72   C7   H71   106.01  3.000
 12H  H72   C7   C8    109.34  3.000
 12H  H71   C7   C8    109.33  3.000
 12H  H72   C7   C6    109.31  3.000
 12H  H71   C7   C6    109.30  3.000
 12H  C8    C7   C6    113.31  3.000
 12H  H82   C8   H81   106.06  3.000
 12H  H82   C8   C9    109.35  3.000
 12H  H81   C8   C9    109.34  3.000
 12H  H82   C8   C7    109.38  3.000
 12H  H81   C8   C7    109.37  3.000
 12H  C9    C8   C7    113.09  3.000
 12H  H92   C9   H91   106.04  3.000
 12H  H92   C9   C10   109.49  3.000
 12H  H91   C9   C10   109.49  3.000
 12H  H92   C9   C8    109.32  3.000
 12H  H91   C9   C8    109.34  3.000
 12H  C10   C9   C8    112.92  3.000
 12H  H102  C10  H101  106.43  3.000
 12H  H102  C10  C11   109.86  3.000
 12H  H101  C10  C11   109.85  3.000
 12H  H102  C10  C9    109.39  3.000
 12H  H101  C10  C9    109.38  3.000
 12H  C11   C10  C9    111.77  3.000
 12H  H112  C11  H111  105.33  3.000
 12H  H112  C11  C12   108.17  3.000
 12H  H111  C11  C12   107.98  3.000
 12H  H112  C11  C10   110.54  3.000
 12H  H111  C11  C10   110.44  3.000
 12H  C12   C11  C10   113.98  3.000
 12H  O15   C12  O14   122.85  3.000
 12H  O15   C12  C11   111.81  3.000
 12H  O14   C12  C11   125.34  3.000
 12H  H13   O13  C1    108.16  3.000
 12H  H15   O15  C12   109.94  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
 12H  CONST_01  H15  O15  C12  C11   180.00   0.0  0
 12H  Var_01    C4   C3   C2   C1    179.94  30.0  3
 12H  Var_02    C5   C4   C3   C2    180.00  30.0  3
 12H  Var_03    O13  C1   C2   C3    179.96  30.0  1
 12H  Var_04    C6   C5   C4   C3    179.94  30.0  3
 12H  Var_05    C7   C6   C5   C4    179.94  30.0  3
 12H  Var_06    C8   C7   C6   C5   -179.94  30.0  3
 12H  Var_07    C9   C8   C7   C6   -179.94  30.0  3
 12H  Var_08    C10  C9   C8   C7   -179.79  30.0  3
 12H  Var_09    C11  C10  C9   C8    179.98  30.0  3
 12H  Var_10    C12  C11  C10  C9   -179.88  30.0  3
 12H  Var_11    O14  C12  C11  C10     1.49  30.0  3

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
 12H  plan-1  C11  0.020
 12H  plan-1  C12  0.020
 12H  plan-1  O14  0.020
 12H  plan-1  O15  0.020
 12H  plan-1  H15  0.020

