# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:53:39 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: docosane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCC
#
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
 TWT  TWT  'docosane                 '  ligand  68  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TWT
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
 TWT  C1    C  CH3   0  -0.662  -0.3738  -0.0301   13.3416
 TWT  C2    C  CH2   0  -0.419   0.4795  -0.0103   12.0807
 TWT  C3    C  CH2   0  -0.406  -0.3548  -0.0210   10.8054
 TWT  C4    C  CH2   0  -0.412   0.4828  -0.0037    9.5328
 TWT  C5    C  CH2   0  -0.411  -0.3573  -0.0149    8.2617
 TWT  C6    C  CH2   0  -0.412   0.4764  -0.0107    6.9862
 TWT  C7    C  CH2   0  -0.412  -0.3675  -0.0187    5.7175
 TWT  C8    C  CH2   0  -0.412   0.4630  -0.0148    4.4401
 TWT  C9    C  CH2   0  -0.412  -0.3831  -0.0242    3.1729
 TWT  C10   C  CH2   0  -0.412   0.4456  -0.0141    1.8943
 TWT  C11   C  CH2   0  -0.412  -0.4019  -0.0243    0.6279
 TWT  C12   C  CH2   0  -0.412   0.4261  -0.0137   -0.6511
 TWT  C13   C  CH2   0  -0.412  -0.4215  -0.0248   -1.9174
 TWT  C14   C  CH2   0  -0.412   0.4072  -0.0137   -3.1960
 TWT  C15   C  CH2   0  -0.412  -0.4391  -0.0229   -4.4631
 TWT  C16   C  CH2   0  -0.412   0.3913  -0.0123   -5.7406
 TWT  C17   C  CH2   0  -0.412  -0.4527  -0.0234   -7.0093
 TWT  C18   C  CH2   0  -0.411   0.3807  -0.0109   -8.2848
 TWT  C19   C  CH2   0  -0.412  -0.4595  -0.0226   -9.5560
 TWT  C20   C  CH2   0  -0.406   0.3782  -0.0100  -10.8286
 TWT  C21   C  CH2   0  -0.419  -0.4561  -0.0186  -12.1040
 TWT  C22   C  CH3   0  -0.662   0.3978  -0.0081  -13.3646
 TWT  H1C1  H  HCH3  0   0.225   0.2380  -0.0227   14.2445
 TWT  H1C2  H  HCH3  0   0.215  -1.0341   0.8384   13.3824
 TWT  H1C3  H  HCH3  0   0.215  -1.0022  -0.9224   13.3759
 TWT  H2C1  H  HCH2  0   0.210   1.1220   0.8759   12.0851
 TWT  H2C2  H  HCH2  0   0.210   1.1534  -0.8728   12.0792
 TWT  H3C1  H  HCH2  0   0.205  -1.0000  -0.9073   10.8031
 TWT  H3C2  H  HCH2  0   0.205  -1.0294   0.8429   10.8079
 TWT  H4C1  H  HCH2  0   0.206   1.1271   0.8828    9.5342
 TWT  H4C2  H  HCH2  0   0.206   1.1571  -0.8676    9.5301
 TWT  H5C1  H  HCH2  0   0.206  -1.0093  -0.8959    8.2656
 TWT  H5C2  H  HCH2  0   0.206  -1.0246   0.8545    8.2610
 TWT  H6C1  H  HCH2  0   0.206   1.1291   0.8698    6.9824
 TWT  H6C2  H  HCH2  0   0.206   1.1425  -0.8809    6.9850
 TWT  H7C1  H  HCH2  0   0.206  -1.0212  -0.8983    5.7226
 TWT  H7C2  H  HCH2  0   0.206  -1.0329   0.8522    5.7197
 TWT  H8C1  H  HCH2  0   0.206   1.1156   0.8656    4.4342
 TWT  H8C2  H  HCH2  0   0.206   1.1293  -0.8848    4.4379
 TWT  H9C1  H  HCH2  0   0.206  -1.0328  -0.9067    3.1772
 TWT  H9C2  H  HCH2  0   0.206  -1.0525   0.8436    3.1777
 TWT  H101  H  HCH2  0   0.206   1.0941   0.8695    1.8894
 TWT  H102  H  HCH2  0   0.206   1.1160  -0.8810    1.8894
 TWT  H111  H  HCH2  0   0.206  -1.0509  -0.9075    0.6330
 TWT  H112  H  HCH2  0   0.206  -1.0718   0.8430    0.6333
 TWT  H121  H  HCH2  0   0.206   1.0742   0.8701   -0.6564
 TWT  H122  H  HCH2  0   0.206   1.0971  -0.8803   -0.6562
 TWT  H131  H  HCH2  0   0.206  -1.0695  -0.9087   -1.9126
 TWT  H132  H  HCH2  0   0.206  -1.0924   0.8417   -1.9124
 TWT  H141  H  HCH2  0   0.206   1.0564   0.8693   -3.1999
 TWT  H142  H  HCH2  0   0.206   1.0771  -0.8811   -3.2013
 TWT  H151  H  HCH2  0   0.206  -1.0885  -0.9058   -4.4595
 TWT  H152  H  HCH2  0   0.206  -1.1086   0.8448   -4.4583
 TWT  H161  H  HCH2  0   0.206   1.0395   0.8715   -5.7443
 TWT  H162  H  HCH2  0   0.206   1.0623  -0.8787   -5.7441
 TWT  H171  H  HCH2  0   0.206  -1.0997  -0.9080   -7.0070
 TWT  H172  H  HCH2  0   0.206  -1.1245   0.8425   -7.0057
 TWT  H181  H  HCH2  0   0.206   1.0275   0.8739   -8.2863
 TWT  H182  H  HCH2  0   0.206   1.0530  -0.8764   -8.2868
 TWT  H191  H  HCH2  0   0.206  -1.1064  -0.9073   -9.5555
 TWT  H192  H  HCH2  0   0.206  -1.1313   0.8434   -9.5550
 TWT  H201  H  HCH2  0   0.205   1.0270   0.8736  -10.8273
 TWT  H202  H  HCH2  0   0.205   1.0493  -0.8765  -10.8302
 TWT  H211  H  HCH2  0   0.210  -1.1046  -0.9003  -12.1060
 TWT  H212  H  HCH2  0   0.210  -1.1241   0.8485  -12.1051
 TWT  H221  H  HCH3  0   0.225  -0.2136  -0.0142  -14.2678
 TWT  H222  H  HCH3  0   0.215   1.0325   0.8796  -13.4010
 TWT  H223  H  HCH3  0   0.215   1.0519  -0.8814  -13.4028

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
 TWT  C1   C2    single  1.523  0.020  1.523
 TWT  C1   H1C1  single  0.970  0.020  1.090
 TWT  C1   H1C2  single  0.970  0.020  1.090
 TWT  C1   H1C3  single  0.970  0.020  1.090
 TWT  C2   C3    single  1.524  0.020  1.524
 TWT  C2   H2C1  single  0.970  0.020  1.090
 TWT  C2   H2C2  single  0.970  0.020  1.090
 TWT  C3   C4    single  1.524  0.020  1.524
 TWT  C3   H3C1  single  0.970  0.020  1.090
 TWT  C3   H3C2  single  0.970  0.020  1.090
 TWT  C4   C5    single  1.524  0.020  1.524
 TWT  C4   H4C1  single  0.970  0.020  1.090
 TWT  C4   H4C2  single  0.970  0.020  1.090
 TWT  C5   C6    single  1.524  0.020  1.524
 TWT  C5   H5C1  single  0.970  0.020  1.090
 TWT  C5   H5C2  single  0.970  0.020  1.090
 TWT  C6   C7    single  1.524  0.020  1.524
 TWT  C6   H6C1  single  0.970  0.020  1.090
 TWT  C6   H6C2  single  0.970  0.020  1.090
 TWT  C7   C8    single  1.524  0.020  1.524
 TWT  C7   H7C1  single  0.970  0.020  1.090
 TWT  C7   H7C2  single  0.970  0.020  1.090
 TWT  C8   C9    single  1.524  0.020  1.524
 TWT  C8   H8C1  single  0.970  0.020  1.090
 TWT  C8   H8C2  single  0.970  0.020  1.090
 TWT  C9   C10   single  1.524  0.020  1.524
 TWT  C9   H9C1  single  0.970  0.020  1.090
 TWT  C9   H9C2  single  0.970  0.020  1.090
 TWT  C10  C11   single  1.524  0.020  1.524
 TWT  C10  H101  single  0.970  0.020  1.090
 TWT  C10  H102  single  0.970  0.020  1.090
 TWT  C11  C12   single  1.524  0.020  1.524
 TWT  C11  H111  single  0.970  0.020  1.090
 TWT  C11  H112  single  0.970  0.020  1.090
 TWT  C12  C13   single  1.524  0.020  1.524
 TWT  C12  H121  single  0.970  0.020  1.090
 TWT  C12  H122  single  0.970  0.020  1.090
 TWT  C13  C14   single  1.524  0.020  1.524
 TWT  C13  H131  single  0.970  0.020  1.090
 TWT  C13  H132  single  0.970  0.020  1.090
 TWT  C14  C15   single  1.524  0.020  1.524
 TWT  C14  H141  single  0.970  0.020  1.090
 TWT  C14  H142  single  0.970  0.020  1.090
 TWT  C15  C16   single  1.524  0.020  1.524
 TWT  C15  H151  single  0.970  0.020  1.090
 TWT  C15  H152  single  0.970  0.020  1.090
 TWT  C16  C17   single  1.524  0.020  1.524
 TWT  C16  H161  single  0.970  0.020  1.090
 TWT  C16  H162  single  0.970  0.020  1.090
 TWT  C17  C18   single  1.524  0.020  1.524
 TWT  C17  H171  single  0.970  0.020  1.090
 TWT  C17  H172  single  0.970  0.020  1.090
 TWT  C18  C19   single  1.524  0.020  1.524
 TWT  C18  H181  single  0.970  0.020  1.090
 TWT  C18  H182  single  0.970  0.020  1.090
 TWT  C19  C20   single  1.524  0.020  1.524
 TWT  C19  H191  single  0.970  0.020  1.090
 TWT  C19  H192  single  0.970  0.020  1.090
 TWT  C20  C21   single  1.524  0.020  1.524
 TWT  C20  H201  single  0.970  0.020  1.090
 TWT  C20  H202  single  0.970  0.020  1.090
 TWT  C21  C22   single  1.523  0.020  1.523
 TWT  C21  H211  single  0.970  0.020  1.090
 TWT  C21  H212  single  0.970  0.020  1.090
 TWT  C22  H221  single  0.970  0.020  1.090
 TWT  C22  H222  single  0.970  0.020  1.090
 TWT  C22  H223  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
 TWT  H1C3  C1   H1C2  107.51  3.000
 TWT  H1C3  C1   H1C1  107.60  3.000
 TWT  H1C2  C1   H1C1  107.63  3.000
 TWT  H1C3  C1   C2    111.05  3.000
 TWT  H1C2  C1   C2    111.07  3.000
 TWT  H1C1  C1   C2    111.78  3.000
 TWT  H2C2  C2   H2C1  106.05  3.000
 TWT  H2C2  C2   C3    109.30  3.000
 TWT  H2C1  C2   C3    109.30  3.000
 TWT  H2C2  C2   C1    109.63  3.000
 TWT  H2C1  C2   C1    109.64  3.000
 TWT  C3    C2   C1    112.71  3.000
 TWT  H3C2  C3   H3C1  105.96  3.000
 TWT  H3C2  C3   C4    109.34  3.000
 TWT  H3C1  C3   C4    109.33  3.000
 TWT  H3C2  C3   C2    109.24  3.000
 TWT  H3C1  C3   C2    109.25  3.000
 TWT  C4    C3   C2    113.45  3.000
 TWT  H4C2  C4   H4C1  106.01  3.000
 TWT  H4C2  C4   C5    109.36  3.000
 TWT  H4C1  C4   C5    109.34  3.000
 TWT  H4C2  C4   C3    109.35  3.000
 TWT  H4C1  C4   C3    109.35  3.000
 TWT  C5    C4   C3    113.18  3.000
 TWT  H5C2  C5   H5C1  105.99  3.000
 TWT  H5C2  C5   C6    109.29  3.000
 TWT  H5C1  C5   C6    109.31  3.000
 TWT  H5C2  C5   C4    109.29  3.000
 TWT  H5C1  C5   C4    109.32  3.000
 TWT  C6    C5   C4    113.36  3.000
 TWT  H6C2  C6   H6C1  106.02  3.000
 TWT  H6C2  C6   C7    109.36  3.000
 TWT  H6C1  C6   C7    109.33  3.000
 TWT  H6C2  C6   C5    109.35  3.000
 TWT  H6C1  C6   C5    109.33  3.000
 TWT  C7    C6   C5    113.20  3.000
 TWT  H7C2  C7   H7C1  106.00  3.000
 TWT  H7C2  C7   C8    109.30  3.000
 TWT  H7C1  C7   C8    109.33  3.000
 TWT  H7C2  C7   C6    109.29  3.000
 TWT  H7C1  C7   C6    109.31  3.000
 TWT  C8    C7   C6    113.34  3.000
 TWT  H8C2  C8   H8C1  106.00  3.000
 TWT  H8C2  C8   C9    109.34  3.000
 TWT  H8C1  C8   C9    109.34  3.000
 TWT  H8C2  C8   C7    109.34  3.000
 TWT  H8C1  C8   C7    109.33  3.000
 TWT  C9    C8   C7    113.24  3.000
 TWT  H9C2  C9   H9C1  105.99  3.000
 TWT  H9C2  C9   C10   109.31  3.000
 TWT  H9C1  C9   C10   109.33  3.000
 TWT  H9C2  C9   C8    109.31  3.000
 TWT  H9C1  C9   C8    109.32  3.000
 TWT  C10   C9   C8    113.32  3.000
 TWT  H102  C10  H101  106.01  3.000
 TWT  H102  C10  C11   109.34  3.000
 TWT  H101  C10  C11   109.32  3.000
 TWT  H102  C10  C9    109.34  3.000
 TWT  H101  C10  C9    109.32  3.000
 TWT  C11   C10  C9    113.25  3.000
 TWT  H112  C11  H111  106.00  3.000
 TWT  H112  C11  C12   109.32  3.000
 TWT  H111  C11  C12   109.34  3.000
 TWT  H112  C11  C10   109.31  3.000
 TWT  H111  C11  C10   109.32  3.000
 TWT  C12   C11  C10   113.29  3.000
 TWT  H122  C12  H121  105.99  3.000
 TWT  H122  C12  C13   109.32  3.000
 TWT  H121  C12  C13   109.32  3.000
 TWT  H122  C12  C11   109.34  3.000
 TWT  H121  C12  C11   109.33  3.000
 TWT  C13   C12  C11   113.29  3.000
 TWT  H132  C13  H131  106.00  3.000
 TWT  H132  C13  C14   109.33  3.000
 TWT  H131  C13  C14   109.34  3.000
 TWT  H132  C13  C12   109.33  3.000
 TWT  H131  C13  C12   109.34  3.000
 TWT  C14   C13  C12   113.25  3.000
 TWT  H142  C14  H141  105.99  3.000
 TWT  H142  C14  C15   109.31  3.000
 TWT  H141  C14  C15   109.32  3.000
 TWT  H142  C14  C13   109.31  3.000
 TWT  H141  C14  C13   109.33  3.000
 TWT  C15   C14  C13   113.31  3.000
 TWT  H152  C15  H151  106.01  3.000
 TWT  H152  C15  C16   109.33  3.000
 TWT  H151  C15  C16   109.35  3.000
 TWT  H152  C15  C14   109.32  3.000
 TWT  H151  C15  C14   109.34  3.000
 TWT  C16   C15  C14   113.23  3.000
 TWT  H162  C16  H161  105.98  3.000
 TWT  H162  C16  C17   109.31  3.000
 TWT  H161  C16  C17   109.31  3.000
 TWT  H162  C16  C15   109.32  3.000
 TWT  H161  C16  C15   109.31  3.000
 TWT  C17   C16  C15   113.34  3.000
 TWT  H172  C17  H171  106.01  3.000
 TWT  H172  C17  C18   109.36  3.000
 TWT  H171  C17  C18   109.35  3.000
 TWT  H172  C17  C16   109.33  3.000
 TWT  H171  C17  C16   109.34  3.000
 TWT  C18   C17  C16   113.20  3.000
 TWT  H182  C18  H181  105.99  3.000
 TWT  H182  C18  C19   109.31  3.000
 TWT  H181  C18  C19   109.30  3.000
 TWT  H182  C18  C17   109.30  3.000
 TWT  H181  C18  C17   109.30  3.000
 TWT  C19   C18  C17   113.37  3.000
 TWT  H192  C19  H191  106.03  3.000
 TWT  H192  C19  C20   109.34  3.000
 TWT  H191  C19  C20   109.36  3.000
 TWT  H192  C19  C18   109.34  3.000
 TWT  H191  C19  C18   109.35  3.000
 TWT  C20   C19  C18   113.17  3.000
 TWT  H202  C20  H201  105.95  3.000
 TWT  H202  C20  C21   109.24  3.000
 TWT  H201  C20  C21   109.24  3.000
 TWT  H202  C20  C19   109.35  3.000
 TWT  H201  C20  C19   109.34  3.000
 TWT  C21   C20  C19   113.45  3.000
 TWT  H212  C21  H211  106.06  3.000
 TWT  H212  C21  C22   109.63  3.000
 TWT  H211  C21  C22   109.65  3.000
 TWT  H212  C21  C20   109.30  3.000
 TWT  H211  C21  C20   109.30  3.000
 TWT  C22   C21  C20   112.70  3.000
 TWT  H223  C22  H222  107.51  3.000
 TWT  H223  C22  H221  107.61  3.000
 TWT  H222  C22  H221  107.63  3.000
 TWT  H223  C22  C21   111.06  3.000
 TWT  H222  C22  C21   111.05  3.000
 TWT  H221  C22  C21   111.79  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
 TWT  Var_01  C4    C3   C2   C1   -179.91  30.0  3
 TWT  Var_02  C5    C4   C3   C2    179.99  30.0  3
 TWT  Var_03  C6    C5   C4   C3   -179.47  30.0  3
 TWT  Var_04  C7    C6   C5   C4   -179.87  30.0  3
 TWT  Var_05  C8    C7   C6   C5   -179.98  30.0  3
 TWT  Var_06  C9    C8   C7   C6    179.95  30.0  3
 TWT  Var_07  C10   C9   C8   C7    179.74  30.0  3
 TWT  Var_08  C11   C10  C9   C8    179.96  30.0  3
 TWT  Var_09  C12   C11  C10  C9    179.98  30.0  3
 TWT  Var_10  C13   C12  C11  C10   179.96  30.0  3
 TWT  Var_11  C14   C13  C12  C11   179.98  30.0  3
 TWT  Var_12  C15   C14  C13  C12  -179.92  30.0  3
 TWT  Var_13  C16   C15  C14  C13  -179.98  30.0  3
 TWT  Var_14  C17   C16  C15  C14   179.92  30.0  3
 TWT  Var_15  C18   C17  C16  C15   179.92  30.0  3
 TWT  Var_16  C19   C18  C17  C16   179.98  30.0  3
 TWT  Var_17  C20   C19  C18  C17   180.00  30.0  3
 TWT  Var_18  C21   C20  C19  C18  -179.88  30.0  3
 TWT  Var_19  C22   C21  C20  C19  -179.91  30.0  3
 TWT  Var_20  H1C1  C1   C2   C3    179.97  30.0  3
 TWT  Var_21  H221  C22  C21  C20  -179.99  30.0  3

