# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:07:48 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: (2R)-2,3-dihydroxypropyl dodecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC[C@H](O)CO
#
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
 1QW  1QW  '(2R)-2,3-dihydroxypropyl dodecanoate'  ligand  49  19  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QW
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
 1QW  CH1  C  CH2   0  -0.186    5.5296   0.6104   0.0930
 1QW  CH2  C  CH1   0  -0.049    6.6197  -0.3574  -0.3351
 1QW  CH3  C  CH2   0  -0.164    7.9668   0.3446  -0.2602
 1QW  OH1  O  O2    0  -0.459    4.2742  -0.0476  -0.0722
 1QW  OH2  O  OH1   0  -0.655    6.5889  -1.5527   0.4050
 1QW  OH3  O  OH1   0  -0.667    8.9584  -0.5251  -0.7471
 1QW  C1   C  C     0   0.607    3.1736   0.6386   0.2179
 1QW  O1   O  O     0  -0.454    3.1912   1.7811   0.6039
 1QW  C2   C  CH2   0  -0.583    1.9345  -0.1898   0.0131
 1QW  C3   C  CH2   0  -0.417    0.6443   0.5950   0.1845
 1QW  C4   C  CH2   0  -0.415   -0.5895  -0.2769  -0.0107
 1QW  C5   C  CH2   0  -0.412   -1.8885   0.5021   0.1491
 1QW  C6   C  CH2   0  -0.412   -3.1344  -0.3538  -0.0391
 1QW  C7   C  CH2   0  -0.411   -4.4292   0.4335   0.1163
 1QW  C8   C  CH2   0  -0.411   -5.6804  -0.4157  -0.0679
 1QW  C9   C  CH2   0  -0.411   -6.9720   0.3778   0.0820
 1QW  C10  C  CH2   0  -0.406   -8.2255  -0.4678  -0.1023
 1QW  C11  C  CH2   0  -0.418   -9.5172   0.3278   0.0406
 1QW  C12  C  CH3   0  -0.662  -10.7627  -0.5266  -0.1497
 1QW  H1   H  HCH2  0   0.236    5.6657   0.9068   1.1382
 1QW  H2   H  HCH2  0   0.240    5.5658   1.5134  -0.5214
 1QW  H3   H  HCH1  0   0.240    6.4386  -0.6452  -1.3762
 1QW  H4   H  HCH2  0   0.204    7.9134   1.2705  -0.8476
 1QW  H5   H  HCH2  0   0.198    8.1629   0.6412   0.7811
 1QW  H6   H  HOH1  0   0.445    6.8130  -1.3554   1.3214
 1QW  H7   H  HOH1  0   0.457    9.8053  -0.0750  -0.6819
 1QW  H8   H  HCH2  0   0.270    1.9800  -0.6481  -0.9793
 1QW  H9   H  HCH2  0   0.275    1.9706  -1.0247   0.7216
 1QW  H10  H  HCH2  0   0.224    0.6151   1.0457   1.1799
 1QW  H11  H  HCH2  0   0.224    0.6200   1.4229  -0.5297
 1QW  H12  H  HCH2  0   0.212   -0.5616  -0.7373  -1.0045
 1QW  H13  H  HCH2  0   0.208   -1.9127   0.9650   1.1420
 1QW  H14  H  HCH2  0   0.207   -3.1099  -0.8196  -1.0306
 1QW  H15  H  HCH2  0   0.206   -4.4511   0.9025   1.1066
 1QW  H16  H  HCH2  0   0.206   -5.6575  -0.8871  -1.0569
 1QW  H17  H  HCH2  0   0.206   -5.6724  -1.2369   0.6577
 1QW  H18  H  HCH2  0   0.206   -6.9944   0.8503   1.0705
 1QW  H19  H  HCH2  0   0.206   -6.9786   1.1984  -0.6446
 1QW  H20  H  HCH2  0   0.205   -8.2018  -0.9433  -1.0896
 1QW  H21  H  HCH2  0   0.210   -9.5428   0.8016   1.0270
 1QW  H22  H  HCH3  0   0.215  -10.7722  -0.9931  -1.1369
 1QW  H23  H  HCH3  0   0.215  -10.8105  -1.3271   0.5910
 1QW  H24  H  HCH3  0   0.225  -11.6747   0.0643  -0.0566
 1QW  H25  H  HCH2  0   0.207   -3.1219  -1.1784   0.6826
 1QW  H26  H  HCH2  0   0.206   -4.4404   1.2566  -0.6071
 1QW  H27  H  HCH2  0   0.205   -8.2227  -1.2865   0.6263
 1QW  H28  H  HCH2  0   0.209   -9.5202   1.1453  -0.6872
 1QW  H29  H  HCH2  0   0.212   -0.5706  -1.1041   0.7074
 1QW  H30  H  HCH2  0   0.208   -1.9048   1.3288  -0.5699

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
 1QW  OH2  CH2  single  1.406  0.020  1.406
 1QW  CH2  CH1  single  1.519  0.020  1.519
 1QW  CH2  CH3  single  1.521  0.020  1.521
 1QW  OH3  CH3  single  1.406  0.020  1.406
 1QW  CH1  OH1  single  1.427  0.020  1.427
 1QW  OH1  C1   single  1.329  0.020  1.329
 1QW  O1   C1   double  1.206  0.020  1.206
 1QW  C1   C2   single  1.505  0.020  1.505
 1QW  C2   C3   single  1.520  0.020  1.520
 1QW  C3   C4   single  1.523  0.020  1.523
 1QW  C4   C5   single  1.523  0.020  1.523
 1QW  C5   C6   single  1.523  0.020  1.523
 1QW  C6   C7   single  1.523  0.020  1.523
 1QW  C7   C8   single  1.523  0.020  1.523
 1QW  C8   C9   single  1.523  0.020  1.523
 1QW  C9   C10  single  1.523  0.020  1.523
 1QW  C10  C11  single  1.524  0.020  1.524
 1QW  C11  C12  single  1.522  0.020  1.522
 1QW  CH1  H1   single  0.970  0.020  1.090
 1QW  CH1  H2   single  0.970  0.020  1.090
 1QW  CH2  H3   single  0.970  0.020  1.090
 1QW  CH3  H4   single  0.970  0.020  1.090
 1QW  CH3  H5   single  0.970  0.020  1.090
 1QW  OH2  H6   single  0.850  0.020  0.980
 1QW  OH3  H7   single  0.850  0.020  0.980
 1QW  C2   H8   single  0.970  0.020  1.090
 1QW  C2   H9   single  0.970  0.020  1.090
 1QW  C3   H10  single  0.970  0.020  1.090
 1QW  C3   H11  single  0.970  0.020  1.090
 1QW  C4   H12  single  0.970  0.020  1.090
 1QW  C5   H13  single  0.970  0.020  1.090
 1QW  C6   H14  single  0.970  0.020  1.090
 1QW  C7   H15  single  0.970  0.020  1.090
 1QW  C8   H16  single  0.970  0.020  1.090
 1QW  C8   H17  single  0.970  0.020  1.090
 1QW  C9   H18  single  0.970  0.020  1.090
 1QW  C9   H19  single  0.970  0.020  1.090
 1QW  C10  H20  single  0.970  0.020  1.090
 1QW  C11  H21  single  0.970  0.020  1.090
 1QW  C12  H22  single  0.970  0.020  1.090
 1QW  C12  H23  single  0.970  0.020  1.090
 1QW  C12  H24  single  0.970  0.020  1.090
 1QW  C6   H25  single  0.970  0.020  1.090
 1QW  C7   H26  single  0.970  0.020  1.090
 1QW  C10  H27  single  0.970  0.020  1.090
 1QW  C11  H28  single  0.970  0.020  1.090
 1QW  C4   H29  single  0.970  0.020  1.090
 1QW  C5   H30  single  0.970  0.020  1.090

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
 1QW  H2   CH1  H1   107.99  3.000
 1QW  H2   CH1  OH1  110.19  3.000
 1QW  H1   CH1  OH1  110.16  3.000
 1QW  H2   CH1  CH2  110.13  3.000
 1QW  H1   CH1  CH2  110.63  3.000
 1QW  OH1  CH1  CH2  107.75  3.000
 1QW  H3   CH2  OH2  105.86  3.000
 1QW  H3   CH2  CH3  108.34  3.000
 1QW  OH2  CH2  CH3  112.69  3.000
 1QW  H3   CH2  CH1  108.46  3.000
 1QW  CH3  CH2  CH1  109.12  3.000
 1QW  OH2  CH2  CH1  112.17  3.000
 1QW  H5   CH3  H4   106.72  3.000
 1QW  H5   CH3  OH3  111.64  3.000
 1QW  H4   CH3  OH3  111.76  3.000
 1QW  H5   CH3  CH2  109.20  3.000
 1QW  H4   CH3  CH2  108.66  3.000
 1QW  OH3  CH3  CH2  108.79  3.000
 1QW  C1   OH1  CH1  117.72  3.000
 1QW  H6   OH2  CH2  108.74  3.000
 1QW  H7   OH3  CH3  107.95  3.000
 1QW  C2   C1   O1   125.25  3.000
 1QW  C2   C1   OH1  111.59  3.000
 1QW  O1   C1   OH1  123.15  3.000
 1QW  H9   C2   H8   105.43  3.000
 1QW  H9   C2   C3   110.40  3.000
 1QW  H8   C2   C3   110.73  3.000
 1QW  H9   C2   C1   107.72  3.000
 1QW  H8   C2   C1   108.65  3.000
 1QW  C3   C2   C1   113.54  3.000
 1QW  H11  C3   H10  106.37  3.000
 1QW  H11  C3   C4   109.36  3.000
 1QW  H10  C3   C4   109.33  3.000
 1QW  H11  C3   C2   109.64  3.000
 1QW  H10  C3   C2   109.78  3.000
 1QW  C4   C3   C2   112.18  3.000
 1QW  H29  C4   H12  106.07  3.000
 1QW  H29  C4   C5   109.39  3.000
 1QW  H12  C4   C5   109.38  3.000
 1QW  H29  C4   C3   109.52  3.000
 1QW  H12  C4   C3   109.65  3.000
 1QW  C5   C4   C3   112.62  3.000
 1QW  H30  C5   H13  105.99  3.000
 1QW  H30  C5   C6   109.31  3.000
 1QW  H13  C5   C6   109.35  3.000
 1QW  H30  C5   C4   109.25  3.000
 1QW  H13  C5   C4   109.27  3.000
 1QW  C6   C5   C4   113.41  3.000
 1QW  H25  C6   H14  106.01  3.000
 1QW  H25  C6   C7   109.36  3.000
 1QW  H14  C6   C7   109.33  3.000
 1QW  H25  C6   C5   109.39  3.000
 1QW  H14  C6   C5   109.41  3.000
 1QW  C7   C6   C5   113.09  3.000
 1QW  H26  C7   H15  105.96  3.000
 1QW  H26  C7   C8   109.30  3.000
 1QW  H15  C7   C8   109.35  3.000
 1QW  H26  C7   C6   109.24  3.000
 1QW  H15  C7   C6   109.29  3.000
 1QW  C8   C7   C6   113.43  3.000
 1QW  H17  C8   H16  105.96  3.000
 1QW  H17  C8   C9   109.35  3.000
 1QW  H16  C8   C9   109.30  3.000
 1QW  H17  C8   C7   109.37  3.000
 1QW  H16  C8   C7   109.38  3.000
 1QW  C9   C8   C7   113.21  3.000
 1QW  H19  C9   H18  105.96  3.000
 1QW  H19  C9   C10  109.30  3.000
 1QW  H18  C9   C10  109.37  3.000
 1QW  H19  C9   C8   109.26  3.000
 1QW  H18  C9   C8   109.31  3.000
 1QW  C10  C9   C8   113.37  3.000
 1QW  H27  C10  H20  105.94  3.000
 1QW  H27  C10  C11  109.26  3.000
 1QW  H20  C10  C11  109.23  3.000
 1QW  H27  C10  C9   109.40  3.000
 1QW  H20  C10  C9   109.39  3.000
 1QW  C11  C10  C9   113.36  3.000
 1QW  H28  C11  H21  106.01  3.000
 1QW  H28  C11  C12  109.50  3.000
 1QW  H21  C11  C12  109.66  3.000
 1QW  H28  C11  C10  109.26  3.000
 1QW  H21  C11  C10  109.29  3.000
 1QW  C12  C11  C10  112.88  3.000
 1QW  H24  C12  H23  107.62  3.000
 1QW  H24  C12  H22  107.54  3.000
 1QW  H23  C12  H22  107.44  3.000
 1QW  H24  C12  C11  111.68  3.000
 1QW  H23  C12  C11  111.26  3.000
 1QW  H22  C12  C11  111.10  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
 1QW  Var_01  O1   C1   OH1  CH1     0.34  30.0  3
 1QW  Var_02  C3   C2   C1   OH1  -173.67  30.0  3
 1QW  Var_03  C4   C3   C2   C1   -179.22  30.0  3
 1QW  Var_04  C5   C4   C3   C2   -179.59  30.0  3
 1QW  Var_05  C6   C5   C4   C3   -179.85  30.0  3
 1QW  Var_06  C7   C6   C5   C4   -179.75  30.0  3
 1QW  Var_07  C8   C7   C6   C5   -179.89  30.0  3
 1QW  Var_08  C9   C8   C7   C6   -179.73  30.0  3
 1QW  Var_09  C10  C9   C8   C7    179.97  30.0  3
 1QW  Var_10  C11  C10  C9   C8   -179.71  30.0  3
 1QW  Var_11  C12  C11  C10  C9    179.82  30.0  3
 1QW  Var_12  H1   CH1  OH1  C1     60.79  30.0  1
 1QW  Var_13  H22  C12  C11  C10   -59.18  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
 1QW  chir_01  CH2  OH2  CH1  CH3  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
 1QW  plan-1  OH1  0.020
 1QW  plan-1  C1   0.020
 1QW  plan-1  O1   0.020
 1QW  plan-1  C2   0.020

