# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 19:40:40 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: propan-2-yl dodecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC(C)C
#
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
 56S  56S  'propan-2-yl dodecanoate  '  ligand  47  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_56S
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
 56S  C10   C  CH2   0  -0.416  -1.8124   0.3084  -0.2086
 56S  C15   C  CH1   0   0.010  -6.7253   0.0373  -0.1491
 56S  C17   C  CH3   0  -0.676  -7.0951   1.0247   0.9423
 56S  C01   C  CH3   0  -0.662   9.6345  -0.2850   0.1584
 56S  C02   C  CH2   0  -0.418   8.3545   0.5138  -0.0439
 56S  C03   C  CH2   0  -0.406   7.0973  -0.3338   0.1070
 56S  C04   C  CH2   0  -0.411   5.8090   0.4563  -0.0841
 56S  C05   C  CH2   0  -0.411   4.5530  -0.3908   0.0768
 56S  C06   C  CH2   0  -0.411   3.2652   0.3993  -0.1164
 56S  C07   C  CH2   0  -0.411   2.0082  -0.4461   0.0447
 56S  C08   C  CH2   0  -0.412   0.7230   0.3466  -0.1543
 56S  C09   C  CH2   0  -0.415  -0.5364  -0.4934   0.0137
 56S  C11   C  CH2   0  -0.581  -3.0615  -0.5368  -0.0190
 56S  C12   C  C     0   0.606  -4.3419   0.2091  -0.2883
 56S  O13   O  O     0  -0.457  -4.4070   1.3016  -0.7963
 56S  O14   O  O2    0  -0.469  -5.4029  -0.4975   0.0828
 56S  C16   C  CH3   0  -0.669  -7.6631  -1.1516  -0.1885
 56S  H102  H  HCH2  0   0.223  -1.8334   1.1560   0.4826
 56S  H101  H  HCH2  0   0.223  -1.8009   0.7321  -1.2159
 56S  H151  H  HCH1  0   0.237  -6.7348   0.5405  -1.1189
 56S  H172  H  HCH3  0   0.243  -6.4066   1.8678   0.9830
 56S  H173  H  HCH3  0   0.237  -8.0921   1.4224   0.7499
 56S  H171  H  HCH3  0   0.229  -7.1114   0.5400   1.9199
 56S  H011  H  HCH3  0   0.225  10.5209   0.3428   0.0581
 56S  H012  H  HCH3  0   0.215   9.6621  -0.7377   1.1515
 56S  H013  H  HCH3  0   0.215   9.7168  -1.0922  -0.5719
 56S  H022  H  HCH2  0   0.209   8.3223   1.3396   0.6740
 56S  H021  H  HCH2  0   0.210   8.3621   0.9765  -1.0358
 56S  H031  H  HCH2  0   0.205   7.1281  -1.1586  -0.6140
 56S  H032  H  HCH2  0   0.205   7.0930  -0.8003   1.0987
 56S  H042  H  HCH2  0   0.206   5.7824   1.2834   0.6343
 56S  H041  H  HCH2  0   0.206   5.8105   0.9193  -1.0774
 56S  H052  H  HCH2  0   0.206   4.5797  -1.2204  -0.6386
 56S  H051  H  HCH2  0   0.206   4.5506  -0.8499   1.0718
 56S  H062  H  HCH2  0   0.206   3.2387   1.2280   0.6002
 56S  H061  H  HCH2  0   0.206   3.2678   0.8598  -1.1108
 56S  H071  H  HCH2  0   0.207   2.0350  -1.2770  -0.6691
 56S  H072  H  HCH2  0   0.207   2.0033  -0.9030   1.0406
 56S  H081  H  HCH2  0   0.208   0.6987   1.1815   0.5549
 56S  H082  H  HCH2  0   0.208   0.7269   0.7980  -1.1527
 56S  H091  H  HCH2  0   0.211  -0.5477  -0.9356   1.0160
 56S  H092  H  HCH2  0   0.211  -0.5097  -1.3341  -0.6886
 56S  H112  H  HCH2  0   0.273  -3.0407  -1.4021  -0.6912
 56S  H111  H  HCH2  0   0.266  -3.0985  -0.9532   0.9916
 56S  H162  H  HCH3  0   0.235  -8.6776  -0.8076  -0.3887
 56S  H161  H  HCH3  0   0.241  -7.3888  -1.8545  -0.9754
 56S  H163  H  HCH3  0   0.230  -7.6728  -1.6835   0.7643

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
 56S  C01  C02   single  1.522  0.020  1.522
 56S  C03  C02   single  1.524  0.020  1.524
 56S  C03  C04   single  1.523  0.020  1.523
 56S  C05  C04   single  1.523  0.020  1.523
 56S  C05  C06   single  1.523  0.020  1.523
 56S  C06  C07   single  1.523  0.020  1.523
 56S  C07  C08   single  1.523  0.020  1.523
 56S  C08  C09   single  1.523  0.020  1.523
 56S  C09  C10   single  1.523  0.020  1.523
 56S  C10  C11   single  1.520  0.020  1.520
 56S  C11  C12   single  1.506  0.020  1.506
 56S  O13  C12   double  1.207  0.020  1.207
 56S  C12  O14   single  1.328  0.020  1.328
 56S  O14  C15   single  1.445  0.020  1.445
 56S  C15  C17   single  1.518  0.020  1.518
 56S  C15  C16   single  1.515  0.020  1.515
 56S  C10  H102  single  0.970  0.020  1.090
 56S  C10  H101  single  0.970  0.020  1.090
 56S  C15  H151  single  0.970  0.020  1.090
 56S  C17  H172  single  0.970  0.020  1.090
 56S  C17  H173  single  0.970  0.020  1.090
 56S  C17  H171  single  0.970  0.020  1.090
 56S  C01  H011  single  0.970  0.020  1.090
 56S  C01  H012  single  0.970  0.020  1.090
 56S  C01  H013  single  0.970  0.020  1.090
 56S  C02  H022  single  0.970  0.020  1.090
 56S  C02  H021  single  0.970  0.020  1.090
 56S  C03  H031  single  0.970  0.020  1.090
 56S  C03  H032  single  0.970  0.020  1.090
 56S  C04  H042  single  0.970  0.020  1.090
 56S  C04  H041  single  0.970  0.020  1.090
 56S  C05  H052  single  0.970  0.020  1.090
 56S  C05  H051  single  0.970  0.020  1.090
 56S  C06  H062  single  0.970  0.020  1.090
 56S  C06  H061  single  0.970  0.020  1.090
 56S  C07  H071  single  0.970  0.020  1.090
 56S  C07  H072  single  0.970  0.020  1.090
 56S  C08  H081  single  0.970  0.020  1.090
 56S  C08  H082  single  0.970  0.020  1.090
 56S  C09  H091  single  0.970  0.020  1.090
 56S  C09  H092  single  0.970  0.020  1.090
 56S  C11  H112  single  0.970  0.020  1.090
 56S  C11  H111  single  0.970  0.020  1.090
 56S  C16  H162  single  0.970  0.020  1.090
 56S  C16  H161  single  0.970  0.020  1.090
 56S  C16  H163  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
 56S  H101  C10  H102  106.39  3.000
 56S  H101  C10  C11   109.83  3.000
 56S  H102  C10  C11   109.64  3.000
 56S  H101  C10  C09   109.25  3.000
 56S  H102  C10  C09   109.37  3.000
 56S  C11   C10  C09   112.18  3.000
 56S  H151  C15  C16   109.45  3.000
 56S  H151  C15  O14   108.71  3.000
 56S  C16   C15  O14   106.28  3.000
 56S  H151  C15  C17   109.66  3.000
 56S  C16   C15  C17   112.24  3.000
 56S  O14   C15  C17   110.39  3.000
 56S  H171  C17  H173  107.84  3.000
 56S  H171  C17  H172  108.64  3.000
 56S  H173  C17  H172  107.59  3.000
 56S  H171  C17  C15   111.03  3.000
 56S  H173  C17  C15   109.46  3.000
 56S  H172  C17  C15   112.12  3.000
 56S  H013  C01  H012  107.46  3.000
 56S  H013  C01  H011  107.63  3.000
 56S  H012  C01  H011  107.56  3.000
 56S  H013  C01  C02   111.25  3.000
 56S  H012  C01  C02   111.08  3.000
 56S  H011  C01  C02   111.65  3.000
 56S  H021  C02  H022  106.00  3.000
 56S  H021  C02  C03   109.31  3.000
 56S  H022  C02  C03   109.30  3.000
 56S  H021  C02  C01   109.66  3.000
 56S  H022  C02  C01   109.47  3.000
 56S  C03   C02  C01   112.87  3.000
 56S  H032  C03  H031  105.97  3.000
 56S  H032  C03  C04   109.33  3.000
 56S  H031  C03  C04   109.37  3.000
 56S  H032  C03  C02   109.25  3.000
 56S  H031  C03  C02   109.29  3.000
 56S  C04   C03  C02   113.38  3.000
 56S  H041  C04  H042  105.98  3.000
 56S  H041  C04  C05   109.37  3.000
 56S  H042  C04  C05   109.29  3.000
 56S  H041  C04  C03   109.37  3.000
 56S  H042  C04  C03   109.26  3.000
 56S  C05   C04  C03   113.30  3.000
 56S  H051  C05  H052  106.00  3.000
 56S  H051  C05  C06   109.31  3.000
 56S  H052  C05  C06   109.30  3.000
 56S  H051  C05  C04   109.31  3.000
 56S  H052  C05  C04   109.39  3.000
 56S  C06   C05  C04   113.28  3.000
 56S  H061  C06  H062  106.00  3.000
 56S  H061  C06  C07   109.34  3.000
 56S  H062  C06  C07   109.30  3.000
 56S  H061  C06  C05   109.33  3.000
 56S  H062  C06  C05   109.25  3.000
 56S  C07   C06  C05   113.35  3.000
 56S  H072  C07  H071  106.02  3.000
 56S  H072  C07  C08   109.39  3.000
 56S  H071  C07  C08   109.28  3.000
 56S  H072  C07  C06   109.34  3.000
 56S  H071  C07  C06   109.38  3.000
 56S  C08   C07  C06   113.18  3.000
 56S  H082  C08  H081  106.02  3.000
 56S  H082  C08  C09   109.31  3.000
 56S  H081  C08  C09   109.30  3.000
 56S  H082  C08  C07   109.30  3.000
 56S  H081  C08  C07   109.31  3.000
 56S  C09   C08  C07   113.34  3.000
 56S  H092  C09  H091  106.08  3.000
 56S  H092  C09  C08   109.41  3.000
 56S  H091  C09  C08   109.39  3.000
 56S  H092  C09  C10   109.31  3.000
 56S  H091  C09  C10   109.71  3.000
 56S  C08   C09  C10   112.72  3.000
 56S  H111  C11  H112  105.47  3.000
 56S  H111  C11  C12   108.97  3.000
 56S  H112  C11  C12   107.30  3.000
 56S  H111  C11  C10   110.78  3.000
 56S  H112  C11  C10   110.30  3.000
 56S  C12   C11  C10   113.64  3.000
 56S  O14   C12  O13   123.81  3.000
 56S  O14   C12  C11   111.46  3.000
 56S  O13   C12  C11   124.72  3.000
 56S  C12   O14  C15   119.31  3.000
 56S  H163  C16  H161  108.55  3.000
 56S  H163  C16  H162  107.82  3.000
 56S  H161  C16  H162  107.77  3.000
 56S  H163  C16  C15   111.43  3.000
 56S  H161  C16  C15   111.65  3.000
 56S  H162  C16  C15   109.48  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
 56S  Var_01  C07   C08  C09  C10  -179.15  30.0  1
 56S  Var_02  O13   C12  C11  C10    10.65  30.0  3
 56S  Var_03  C11   C12  O14  C15  -177.54  30.0  1
 56S  Var_04  C04   C03  C02  C01   179.62  30.0  1
 56S  Var_05  C05   C04  C03  C02  -179.60  30.0  3
 56S  Var_06  C06   C05  C04  C03  -179.92  30.0  1
 56S  Var_07  C07   C06  C05  C04  -179.97  30.0  3
 56S  Var_08  C08   C07  C06  C05  -179.79  30.0  3
 56S  Var_09  C09   C08  C07  C06  -179.68  30.0  3
 56S  Var_10  C11   C10  C09  C08  -179.20  30.0  3
 56S  Var_11  C12   C11  C10  C09  -177.55  30.0  3
 56S  Var_12  C16   C15  O14  C12   156.56  30.0  3
 56S  Var_13  H162  C16  C15  C17    60.75  30.0  3
 56S  Var_14  H011  C01  C02  C03  -179.31  30.0  3
 56S  Var_15  H172  C17  C15  O14    60.38  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
 56S  plan-1  C11  0.020
 56S  plan-1  C12  0.020
 56S  plan-1  O13  0.020
 56S  plan-1  O14  0.020

