# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:05:22 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (3R)-3-hydroxytetradecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@@H](O)CC(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
 FTT  FTT  '(3R)-3-hydroxytetradecanoic acid'  ligand  44  17  .  2020-10-20  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FTT
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
 FTT  C1    C  C      0   0.406    6.8580  -0.1406  -0.1582
 FTT  C2    C  CH2    0  -0.579    5.5127  -0.8407   0.0965
 FTT  C3    C  CH1    0   0.040    4.3165   0.0870  -0.0695
 FTT  C4    C  CH2    0  -0.437    2.9957  -0.6499   0.1303
 FTT  C5    C  CH2    0  -0.408    1.7592   0.2173  -0.0674
 FTT  C6    C  CH2    0  -0.412    0.4600  -0.5634   0.0871
 FTT  C7    C  CH2    0  -0.411   -0.7844   0.2960  -0.0966
 FTT  C8    C  CH2    0  -0.411   -2.0836  -0.4843   0.0566
 FTT  C9    C  CH2    0  -0.411   -3.3288   0.3754  -0.1197
 FTT  C10   C  CH2    0  -0.411   -4.6269  -0.4063   0.0360
 FTT  C11   C  CH2    0  -0.411   -5.8735   0.4530  -0.1322
 FTT  C12   C  CH2    0  -0.406   -7.1702  -0.3299   0.0291
 FTT  C13   C  CH2    0  -0.418   -8.4194   0.5289  -0.1251
 FTT  C14   C  CH3    0  -0.662   -9.7072  -0.2649   0.0447
 FTT  O2    O  O      0  -0.623    6.9573   0.4934  -1.2297
 FTT  O3    O  OH1    0  -0.674    4.4260   1.2146   0.7848
 FTT  O1    O  OC    -1  -0.620    7.7498  -0.2754   0.7036
 FTT  H21   H  HCH2   0   0.223    5.4132  -1.6672  -0.6164
 FTT  H22   H  HCH2   0   0.199    5.4922  -1.2917   1.0950
 FTT  H3    H  HCH1   0   0.204    4.3351   0.4963  -1.0839
 FTT  H41   H  HCH2   0   0.213    2.9650  -1.4888  -0.5730
 FTT  H42   H  HCH2   0   0.207    2.9765  -1.0983   1.1320
 FTT  H51   H  HCH2   0   0.210    1.7694   1.0455   0.6468
 FTT  H52   H  HCH2   0   0.205    1.7901   0.6736  -1.0636
 FTT  H61   H  HCH2   0   0.205    0.4419  -1.3870  -0.6357
 FTT  H62   H  HCH2   0   0.205    0.4344  -1.0316   1.0778
 FTT  H71   H  HCH2   0   0.205   -0.7679   1.1176   0.6285
 FTT  H72   H  HCH2   0   0.206   -0.7588   0.7664  -1.0861
 FTT  H81   H  HCH2   0   0.206   -2.1019  -1.3034  -0.6713
 FTT  H82   H  HCH2   0   0.205   -2.1067  -0.9583   1.0445
 FTT  H91   H  HCH2   0   0.206   -3.3099   1.1946   0.6080
 FTT  H92   H  HCH2   0   0.206   -3.3070   0.8492  -1.1078
 FTT  H101  H  HCH2   0   0.206   -4.6477  -1.2232  -0.6943
 FTT  H102  H  HCH2   0   0.205   -4.6458  -0.8833   1.0225
 FTT  H111  H  HCH2   0   0.205   -5.8516   1.2707   0.5971
 FTT  H112  H  HCH2   0   0.206   -5.8570   0.9289  -1.1194
 FTT  H121  H  HCH2   0   0.205   -7.1970  -1.1432  -0.7051
 FTT  H122  H  HCH2   0   0.205   -7.1822  -0.8122   1.0132
 FTT  H131  H  HCH2   0   0.209   -8.3921   1.3420   0.6071
 FTT  H132  H  HCH2   0   0.209   -8.4101   1.0085  -1.1091
 FTT  H141  H  HCH3   0   0.215   -9.7848  -1.0576  -0.7021
 FTT  H142  H  HCH3   0   0.215   -9.7510  -0.7365   1.0284
 FTT  H143  H  HCH3   0   0.225  -10.5881   0.3704  -0.0559
 FTT  HO3   H  HOH1   0   0.435    4.4367   0.8948   1.6935

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
 FTT  C1   C2    single  1.538  0.020  1.538
 FTT  C1   O2    deloc   1.249  0.020  1.249
 FTT  C1   O1    deloc   1.247  0.020  1.247
 FTT  C2   C3    single  1.523  0.020  1.523
 FTT  C2   H21   single  0.970  0.020  1.090
 FTT  C2   H22   single  0.970  0.020  1.090
 FTT  C3   C4    single  1.526  0.020  1.526
 FTT  C3   O3    single  1.419  0.020  1.419
 FTT  C3   H3    single  0.970  0.020  1.090
 FTT  C4   C5    single  1.523  0.020  1.523
 FTT  C4   H41   single  0.970  0.020  1.090
 FTT  C4   H42   single  0.970  0.020  1.090
 FTT  C5   C6    single  1.524  0.020  1.524
 FTT  C5   H51   single  0.970  0.020  1.090
 FTT  C5   H52   single  0.970  0.020  1.090
 FTT  C6   C7    single  1.523  0.020  1.523
 FTT  C6   H61   single  0.970  0.020  1.090
 FTT  C6   H62   single  0.970  0.020  1.090
 FTT  C7   C8    single  1.523  0.020  1.523
 FTT  C7   H71   single  0.970  0.020  1.090
 FTT  C7   H72   single  0.970  0.020  1.090
 FTT  C8   C9    single  1.523  0.020  1.523
 FTT  C8   H81   single  0.970  0.020  1.090
 FTT  C8   H82   single  0.970  0.020  1.090
 FTT  C9   C10   single  1.523  0.020  1.523
 FTT  C9   H91   single  0.970  0.020  1.090
 FTT  C9   H92   single  0.970  0.020  1.090
 FTT  C10  C11   single  1.523  0.020  1.523
 FTT  C10  H101  single  0.970  0.020  1.090
 FTT  C10  H102  single  0.970  0.020  1.090
 FTT  C11  C12   single  1.523  0.020  1.523
 FTT  C11  H111  single  0.970  0.020  1.090
 FTT  C11  H112  single  0.970  0.020  1.090
 FTT  C12  C13   single  1.524  0.020  1.524
 FTT  C12  H121  single  0.970  0.020  1.090
 FTT  C12  H122  single  0.970  0.020  1.090
 FTT  C13  C14   single  1.522  0.020  1.522
 FTT  C13  H131  single  0.970  0.020  1.090
 FTT  C13  H132  single  0.970  0.020  1.090
 FTT  C14  H141  single  0.970  0.020  1.090
 FTT  C14  H142  single  0.970  0.020  1.090
 FTT  C14  H143  single  0.970  0.020  1.090
 FTT  O3   HO3   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
 FTT  O1    C1   O2    126.21  3.000
 FTT  O1    C1   C2    117.50  3.000
 FTT  O2    C1   C2    116.28  3.000
 FTT  H22   C2   H21   106.30  3.000
 FTT  H22   C2   C3    109.60  3.000
 FTT  H21   C2   C3    108.49  3.000
 FTT  H22   C2   C1    110.77  3.000
 FTT  H21   C2   C1    108.36  3.000
 FTT  C3    C2   C1    113.07  3.000
 FTT  H3    C3   O3    105.05  3.000
 FTT  H3    C3   C4    108.47  3.000
 FTT  O3    C3   C4    111.83  3.000
 FTT  H3    C3   C2    108.40  3.000
 FTT  O3    C3   C2    110.97  3.000
 FTT  C4    C3   C2    111.81  3.000
 FTT  H42   C4   H41   105.82  3.000
 FTT  H42   C4   C5    109.69  3.000
 FTT  H41   C4   C5    109.27  3.000
 FTT  H42   C4   C3    109.39  3.000
 FTT  H41   C4   C3    108.07  3.000
 FTT  C5    C4   C3    114.26  3.000
 FTT  H52   C5   H51   106.14  3.000
 FTT  H52   C5   C6    109.24  3.000
 FTT  H51   C5   C6    109.26  3.000
 FTT  H52   C5   C4    109.39  3.000
 FTT  H51   C5   C4    109.80  3.000
 FTT  C6    C5   C4    112.79  3.000
 FTT  H62   C6   H61   105.94  3.000
 FTT  H62   C6   C7    109.32  3.000
 FTT  H61   C6   C7    109.33  3.000
 FTT  H62   C6   C5    109.30  3.000
 FTT  H61   C6   C5    109.41  3.000
 FTT  C7    C6   C5    113.28  3.000
 FTT  H72   C7   H71   105.98  3.000
 FTT  H72   C7   C8    109.31  3.000
 FTT  H71   C7   C8    109.29  3.000
 FTT  H72   C7   C6    109.38  3.000
 FTT  H71   C7   C6    109.32  3.000
 FTT  C8    C7   C6    113.30  3.000
 FTT  H82   C8   H81   105.97  3.000
 FTT  H82   C8   C9    109.34  3.000
 FTT  H81   C8   C9    109.35  3.000
 FTT  H82   C8   C7    109.28  3.000
 FTT  H81   C8   C7    109.29  3.000
 FTT  C9    C8   C7    113.35  3.000
 FTT  H92   C9   H91   105.98  3.000
 FTT  H92   C9   C10   109.33  3.000
 FTT  H91   C9   C10   109.29  3.000
 FTT  H92   C9   C8    109.40  3.000
 FTT  H91   C9   C8    109.32  3.000
 FTT  C10   C9   C8    113.27  3.000
 FTT  H102  C10  H101  105.97  3.000
 FTT  H102  C10  C11   109.32  3.000
 FTT  H101  C10  C11   109.35  3.000
 FTT  H102  C10  C9    109.27  3.000
 FTT  H101  C10  C9    109.30  3.000
 FTT  C11   C10  C9    113.36  3.000
 FTT  H112  C11  H111  105.97  3.000
 FTT  H112  C11  C12   109.35  3.000
 FTT  H111  C11  C12   109.27  3.000
 FTT  H112  C11  C10   109.40  3.000
 FTT  H111  C11  C10   109.33  3.000
 FTT  C12   C11  C10   113.26  3.000
 FTT  H122  C12  H121  105.94  3.000
 FTT  H122  C12  C13   109.26  3.000
 FTT  H121  C12  C13   109.29  3.000
 FTT  H122  C12  C11   109.30  3.000
 FTT  H121  C12  C11   109.35  3.000
 FTT  C13   C12  C11   113.42  3.000
 FTT  H132  C13  H131  106.00  3.000
 FTT  H132  C13  C14   109.63  3.000
 FTT  H131  C13  C14   109.50  3.000
 FTT  H132  C13  C12   109.32  3.000
 FTT  H131  C13  C12   109.30  3.000
 FTT  C14   C13  C12   112.86  3.000
 FTT  H143  C14  H142  107.59  3.000
 FTT  H143  C14  H141  107.61  3.000
 FTT  H142  C14  H141  107.45  3.000
 FTT  H143  C14  C13   111.66  3.000
 FTT  H142  C14  C13   111.08  3.000
 FTT  H141  C14  C13   111.25  3.000
 FTT  HO3   O3   C3    107.76  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
 FTT  Var_01  O2    C1   C2   C3    -51.48  30.0  2
 FTT  Var_02  C6    C5   C4   C3    177.79  30.0  3
 FTT  Var_03  C7    C6   C5   C4    179.50  30.0  3
 FTT  Var_04  C8    C7   C6   C5    179.95  30.0  3
 FTT  Var_05  C9    C8   C7   C6    179.70  30.0  3
 FTT  Var_06  C10   C9   C8   C7   -179.91  30.0  3
 FTT  Var_07  C11   C10  C9   C8    179.68  30.0  3
 FTT  Var_08  C12   C11  C10  C9   -179.79  30.0  3
 FTT  Var_09  C13   C12  C11  C10   179.44  30.0  3
 FTT  Var_10  C14   C13  C12  C11  -179.74  30.0  3
 FTT  Var_11  H141  C14  C13  C12   -60.53  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
 FTT  chir_01  C3  C2  C4  O3  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
 FTT  plan-1  C1  0.020
 FTT  plan-1  C2  0.020
 FTT  plan-1  O2  0.020
 FTT  plan-1  O1  0.020

