# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:52:10 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 3,6,9,12,15,18-hexaoxaoctacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
#
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
 C10  C10  3,6,9,12,15,18-hexaoxaoctacosan-1-ol  ligand  75  29  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C10
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
 C10  C1    C  CH3   0  -0.662  -2.6701  -0.6175   14.4036
 C10  C2    C  CH2   0  -0.419  -2.4752   0.2641   13.1778
 C10  C3    C  CH2   0  -0.407  -1.6833  -0.4253   12.0734
 C10  C4    C  CH2   0  -0.412  -1.4824   0.4474   10.8412
 C10  C5    C  CH2   0  -0.412  -0.6965  -0.2435    9.7338
 C10  C6    C  CH2   0  -0.412  -0.4983   0.6334    8.5041
 C10  C7    C  CH2   0  -0.412   0.2838  -0.0520    7.3908
 C10  C8    C  CH2   0  -0.424   0.4756   0.8378    6.1696
 C10  C9    C  CH2   0  -0.463   1.2555   0.1621    5.0478
 C10  C10   C  CH2   0  -0.120   1.4281   1.0877    3.8609
 C10  O11   O  O2    0  -0.490   2.1524   0.4388    2.8427
 C10  C12   C  CH2   0  -0.170   2.3775   1.2700    1.7332
 C10  C13   C  CH2   0  -0.169   3.1607   0.5335    0.6778
 C10  O14   O  O2    0  -0.486   2.3805  -0.5029    0.1377
 C10  C15   C  CH2   0  -0.167   3.0288  -1.1814   -0.9074
 C10  C16   C  CH2   0  -0.170   2.0837  -2.1687   -1.5423
 C10  O17   O  O2    0  -0.485   1.0133  -1.4802   -2.1373
 C10  C18   C  CH2   0  -0.170   0.1567  -2.3218   -2.8658
 C10  C19   C  CH2   0  -0.168  -1.0235  -1.5310   -3.3683
 C10  O20   O  O2    0  -0.485  -0.5884  -0.5458   -4.2705
 C10  C21   C  CH2   0  -0.170  -1.6348   0.2794   -4.7154
 C10  C22   C  CH2   0  -0.168  -1.0905   1.3683   -5.6028
 C10  O23   O  O2    0  -0.486  -0.5845   0.8156   -6.7907
 C10  C24   C  CH2   0  -0.169  -0.1062   1.7943   -7.6783
 C10  C25   C  CH2   0  -0.169   0.3512   1.1477   -8.9595
 C10  O26   O  O2    0  -0.486  -0.7457   0.5738   -9.6232
 C10  C27   C  CH2   0  -0.160  -0.3835  -0.0257  -10.8420
 C10  C28   C  CH2   0  -0.184  -1.5916  -0.6492  -11.4921
 C10  O29   O  OH1   0  -0.672  -2.5065   0.3594  -11.8557
 C10  H1C1  H  HCH3  0   0.226  -3.2432  -0.1088   15.1795
 C10  H1C2  H  HCH3  0   0.215  -3.2042  -1.5343   14.1463
 C10  H1C3  H  HCH3  0   0.215  -1.7109  -0.9076   14.8369
 C10  H2C1  H  HCH2  0   0.210  -3.4507   0.5685   12.7855
 C10  H2C2  H  HCH2  0   0.210  -1.9640   1.1882   13.4649
 C10  H3C1  H  HCH2  0   0.206  -0.7069  -0.7322   12.4652
 C10  H3C2  H  HCH2  0   0.205  -2.1962  -1.3498   11.7850
 C10  H4C1  H  HCH2  0   0.206  -2.4592   0.7568   10.4527
 C10  H4C2  H  HCH2  0   0.206  -0.9665   1.3702   11.1293
 C10  H5C1  H  HCH2  0   0.207   0.2807  -0.5536   10.1208
 C10  H5C2  H  HCH2  0   0.207  -1.2130  -1.1654    9.4442
 C10  H6C1  H  HCH2  0   0.207  -1.4760   0.9453    8.1200
 C10  H6C2  H  HCH2  0   0.207   0.0192   1.5545    8.7947
 C10  H7C1  H  HCH2  0   0.209   1.2626  -0.3637    7.7716
 C10  H7C2  H  HCH2  0   0.209  -0.2338  -0.9712    7.0955
 C10  H8C1  H  HCH2  0   0.213  -0.5047   1.1515    5.7943
 C10  H8C2  H  HCH2  0   0.213   0.9927   1.7558    6.4696
 C10  H9C1  H  HCH2  0   0.221   2.2382  -0.1463    5.4179
 C10  H9C2  H  HCH2  0   0.221   0.7341  -0.7475    4.7341
 C10  H101  H  HCH2  0   0.192   0.4422   1.4040    3.4882
 C10  H102  H  HCH2  0   0.191   1.9501   2.0034    4.1777
 C10  H121  H  HCH2  0   0.203   1.4279   1.6277    1.3091
 C10  H122  H  HCH2  0   0.205   2.9501   2.1633    2.0206
 C10  H131  H  HCH2  0   0.206   3.4392   1.2581   -0.1000
 C10  H132  H  HCH2  0   0.204   4.0979   0.1472    1.1045
 C10  H151  H  HCH2  0   0.203   3.3914  -0.4752   -1.6682
 C10  H152  H  HCH2  0   0.207   3.9070  -1.7314   -0.5408
 C10  H161  H  HCH2  0   0.207   2.6505  -2.7458   -2.2865
 C10  H162  H  HCH2  0   0.205   1.7212  -2.8870   -0.7925
 C10  H181  H  HCH2  0   0.205   0.6870  -2.7888   -3.7081
 C10  H182  H  HCH2  0   0.206  -0.2266  -3.1395   -2.2398
 C10  H191  H  HCH2  0   0.207  -1.7246  -2.2284   -3.8480
 C10  H192  H  HCH2  0   0.204  -1.5573  -1.0778   -2.5204
 C10  H211  H  HCH2  0   0.204  -2.3960  -0.3026   -5.2553
 C10  H212  H  HCH2  0   0.207  -2.1449   0.7583   -3.8678
 C10  H221  H  HCH2  0   0.207  -1.9060   2.0741   -5.8141
 C10  H222  H  HCH2  0   0.204  -0.3139   1.9328   -5.0663
 C10  H241  H  HCH2  0   0.204  -0.8833   2.5423   -7.8930
 C10  H242  H  HCH2  0   0.207   0.7457   2.3384   -7.2468
 C10  H251  H  HCH2  0   0.206   0.8280   1.9212   -9.5778
 C10  H252  H  HCH2  0   0.204   1.1221   0.3924   -8.7476
 C10  H271  H  HCH2  0   0.202   0.0700   0.7109  -11.5219
 C10  H272  H  HCH2  0   0.204   0.3656  -0.8142  -10.6845
 C10  H281  H  HCH2  0   0.202  -1.2365  -1.2128  -12.3642
 C10  H282  H  HCH2  0   0.200  -2.0398  -1.3776  -10.8035
 C10  H29   H  HOH1  0   0.455  -3.2523  -0.0584  -12.2949

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
 C10  C1   C2    single  1.522  0.020  1.522
 C10  C1   H1C1  single  0.970  0.020  1.090
 C10  C1   H1C2  single  0.970  0.020  1.090
 C10  C1   H1C3  single  0.970  0.020  1.090
 C10  C2   C3    single  1.524  0.020  1.524
 C10  C2   H2C1  single  0.970  0.020  1.090
 C10  C2   H2C2  single  0.970  0.020  1.090
 C10  C3   C4    single  1.523  0.020  1.523
 C10  C3   H3C1  single  0.970  0.020  1.090
 C10  C3   H3C2  single  0.970  0.020  1.090
 C10  C4   C5    single  1.524  0.020  1.524
 C10  C4   H4C1  single  0.970  0.020  1.090
 C10  C4   H4C2  single  0.970  0.020  1.090
 C10  C5   C6    single  1.523  0.020  1.523
 C10  C5   H5C1  single  0.970  0.020  1.090
 C10  C5   H5C2  single  0.970  0.020  1.090
 C10  C6   C7    single  1.523  0.020  1.523
 C10  C6   H6C1  single  0.970  0.020  1.090
 C10  C6   H6C2  single  0.970  0.020  1.090
 C10  C7   C8    single  1.523  0.020  1.523
 C10  C7   H7C1  single  0.970  0.020  1.090
 C10  C7   H7C2  single  0.970  0.020  1.090
 C10  C8   C9    single  1.524  0.020  1.524
 C10  C8   H8C1  single  0.970  0.020  1.090
 C10  C8   H8C2  single  0.970  0.020  1.090
 C10  C9   C10   single  1.515  0.020  1.515
 C10  C9   H9C1  single  0.970  0.020  1.090
 C10  C9   H9C2  single  0.970  0.020  1.090
 C10  C10  O11   single  1.408  0.020  1.408
 C10  C10  H101  single  0.970  0.020  1.090
 C10  C10  H102  single  0.970  0.020  1.090
 C10  O11  C12   single  1.404  0.020  1.404
 C10  C12  C13   single  1.507  0.020  1.507
 C10  C12  H121  single  0.970  0.020  1.090
 C10  C12  H122  single  0.970  0.020  1.090
 C10  C13  O14   single  1.405  0.020  1.405
 C10  C13  H131  single  0.970  0.020  1.090
 C10  C13  H132  single  0.970  0.020  1.090
 C10  O14  C15   single  1.405  0.020  1.405
 C10  C15  C16   single  1.507  0.020  1.507
 C10  C15  H151  single  0.970  0.020  1.090
 C10  C15  H152  single  0.970  0.020  1.090
 C10  C16  O17   single  1.405  0.020  1.405
 C10  C16  H161  single  0.970  0.020  1.090
 C10  C16  H162  single  0.970  0.020  1.090
 C10  O17  C18   single  1.405  0.020  1.405
 C10  C18  C19   single  1.507  0.020  1.507
 C10  C18  H181  single  0.970  0.020  1.090
 C10  C18  H182  single  0.970  0.020  1.090
 C10  C19  O20   single  1.405  0.020  1.405
 C10  C19  H191  single  0.970  0.020  1.090
 C10  C19  H192  single  0.970  0.020  1.090
 C10  O20  C21   single  1.405  0.020  1.405
 C10  C21  C22   single  1.506  0.020  1.506
 C10  C21  H211  single  0.970  0.020  1.090
 C10  C21  H212  single  0.970  0.020  1.090
 C10  C22  O23   single  1.404  0.020  1.404
 C10  C22  H221  single  0.970  0.020  1.090
 C10  C22  H222  single  0.970  0.020  1.090
 C10  O23  C24   single  1.405  0.020  1.405
 C10  C24  C25   single  1.506  0.020  1.506
 C10  C24  H241  single  0.970  0.020  1.090
 C10  C24  H242  single  0.970  0.020  1.090
 C10  C25  O26   single  1.405  0.020  1.405
 C10  C25  H251  single  0.970  0.020  1.090
 C10  C25  H252  single  0.970  0.020  1.090
 C10  O26  C27   single  1.406  0.020  1.406
 C10  C27  C28   single  1.507  0.020  1.507
 C10  C27  H271  single  0.970  0.020  1.090
 C10  C27  H272  single  0.970  0.020  1.090
 C10  C28  O29   single  1.409  0.020  1.409
 C10  C28  H281  single  0.970  0.020  1.090
 C10  C28  H282  single  0.970  0.020  1.090
 C10  O29  H29   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
 C10  H1C3  C1   H1C2  107.47  3.000
 C10  H1C3  C1   H1C1  107.66  3.000
 C10  H1C2  C1   H1C1  107.59  3.000
 C10  H1C3  C1   C2    111.16  3.000
 C10  H1C2  C1   C2    111.05  3.000
 C10  H1C1  C1   C2    111.72  3.000
 C10  H2C2  C2   H2C1  105.99  3.000
 C10  H2C2  C2   C3    109.23  3.000
 C10  H2C1  C2   C3    109.22  3.000
 C10  H2C2  C2   C1    109.73  3.000
 C10  H2C1  C2   C1    109.60  3.000
 C10  C3    C2   C1    112.83  3.000
 C10  H3C2  C3   H3C1  105.95  3.000
 C10  H3C2  C3   C4    109.40  3.000
 C10  H3C1  C3   C4    109.40  3.000
 C10  H3C2  C3   C2    109.22  3.000
 C10  H3C1  C3   C2    109.30  3.000
 C10  C4    C3   C2    113.30  3.000
 C10  H4C2  C4   H4C1  105.97  3.000
 C10  H4C2  C4   C5    109.27  3.000
 C10  H4C1  C4   C5    109.28  3.000
 C10  H4C2  C4   C3    109.39  3.000
 C10  H4C1  C4   C3    109.33  3.000
 C10  C5    C4   C3    113.34  3.000
 C10  H5C2  C5   H5C1  106.00  3.000
 C10  H5C2  C5   C6    109.41  3.000
 C10  H5C1  C5   C6    109.39  3.000
 C10  H5C2  C5   C4    109.30  3.000
 C10  H5C1  C5   C4    109.36  3.000
 C10  C6    C5   C4    113.13  3.000
 C10  H6C2  C6   H6C1  105.97  3.000
 C10  H6C2  C6   C7    109.24  3.000
 C10  H6C1  C6   C7    109.26  3.000
 C10  H6C2  C6   C5    109.35  3.000
 C10  H6C1  C6   C5    109.32  3.000
 C10  C7    C6   C5    113.43  3.000
 C10  H7C2  C7   H7C1  106.09  3.000
 C10  H7C2  C7   C8    109.48  3.000
 C10  H7C1  C7   C8    109.41  3.000
 C10  H7C2  C7   C6    109.39  3.000
 C10  H7C1  C7   C6    109.43  3.000
 C10  C8    C7   C6    112.81  3.000
 C10  H8C2  C8   H8C1  106.05  3.000
 C10  H8C2  C8   C9    109.36  3.000
 C10  H8C1  C8   C9    109.43  3.000
 C10  H8C2  C8   C7    109.23  3.000
 C10  H8C1  C8   C7    109.22  3.000
 C10  C9    C8   C7    113.30  3.000
 C10  H9C2  C9   H9C1  106.89  3.000
 C10  H9C2  C9   C10   109.72  3.000
 C10  H9C1  C9   C10   109.56  3.000
 C10  H9C2  C9   C8    109.61  3.000
 C10  H9C1  C9   C8    109.60  3.000
 C10  C10   C9   C8    111.35  3.000
 C10  H102  C10  H101  106.45  3.000
 C10  H102  C10  O11   110.34  3.000
 C10  H101  C10  O11   110.39  3.000
 C10  H102  C10  C9    109.68  3.000
 C10  H101  C10  C9    109.81  3.000
 C10  O11   C10  C9    110.10  3.000
 C10  C12   O11  C10   112.40  3.000
 C10  H122  C12  H121  106.63  3.000
 C10  H122  C12  C13   108.04  3.000
 C10  H121  C12  C13   109.74  3.000
 C10  H122  C12  O11   110.97  3.000
 C10  H121  C12  O11   111.02  3.000
 C10  C13   C12  O11   110.33  3.000
 C10  H132  C13  H131  106.87  3.000
 C10  H132  C13  O14   111.29  3.000
 C10  H131  C13  O14   110.80  3.000
 C10  H132  C13  C12   110.06  3.000
 C10  H131  C13  C12   107.77  3.000
 C10  O14   C13  C12   109.95  3.000
 C10  C15   O14  C13   112.71  3.000
 C10  H152  C15  H151  106.78  3.000
 C10  H152  C15  C16   108.29  3.000
 C10  H151  C15  C16   109.64  3.000
 C10  H152  C15  O14   111.24  3.000
 C10  H151  C15  O14   110.90  3.000
 C10  C16   C15  O14   109.91  3.000
 C10  H162  C16  H161  106.78  3.000
 C10  H162  C16  O17   110.96  3.000
 C10  H161  C16  O17   111.31  3.000
 C10  H162  C16  C15   110.32  3.000
 C10  H161  C16  C15   107.81  3.000
 C10  O17   C16  C15   109.58  3.000
 C10  C18   O17  C16   113.00  3.000
 C10  H182  C18  H181  106.78  3.000
 C10  H182  C18  C19   107.89  3.000
 C10  H181  C18  C19   110.20  3.000
 C10  H182  C18  O17   111.29  3.000
 C10  H181  C18  O17   110.96  3.000
 C10  C19   C18  O17   109.64  3.000
 C10  H192  C19  H191  106.76  3.000
 C10  H192  C19  O20   110.88  3.000
 C10  H191  C19  O20   111.23  3.000
 C10  H192  C19  C18   109.84  3.000
 C10  H191  C19  C18   108.19  3.000
 C10  O20   C19  C18   109.85  3.000
 C10  C21   O20  C19   112.62  3.000
 C10  H212  C21  H211  106.74  3.000
 C10  H212  C21  C22   107.88  3.000
 C10  H211  C21  C22   110.08  3.000
 C10  H212  C21  O20   110.94  3.000
 C10  H211  C21  O20   111.11  3.000
 C10  C22   C21  O20   110.00  3.000
 C10  H222  C22  H221  106.75  3.000
 C10  H222  C22  O23   111.11  3.000
 C10  H221  C22  O23   110.94  3.000
 C10  H222  C22  C21   109.80  3.000
 C10  H221  C22  C21   108.02  3.000
 C10  O23   C22  C21   110.12  3.000
 C10  C24   O23  C22   112.51  3.000
 C10  H242  C24  H241  106.72  3.000
 C10  H242  C24  C25   108.12  3.000
 C10  H241  C24  C25   109.90  3.000
 C10  H242  C24  O23   111.14  3.000
 C10  H241  C24  O23   110.89  3.000
 C10  C25   C24  O23   109.98  3.000
 C10  H252  C25  H251  106.71  3.000
 C10  H252  C25  O26   110.97  3.000
 C10  H251  C25  O26   111.13  3.000
 C10  H252  C25  C24   110.10  3.000
 C10  H251  C25  C24   107.95  3.000
 C10  O26   C25  C24   109.89  3.000
 C10  C27   O26  C25   112.51  3.000
 C10  H272  C27  H271  106.73  3.000
 C10  H272  C27  C28   108.14  3.000
 C10  H271  C27  C28   109.93  3.000
 C10  H272  C27  O26   110.94  3.000
 C10  H271  C27  O26   110.88  3.000
 C10  C28   C27  O26   110.12  3.000
 C10  H282  C28  H281  106.84  3.000
 C10  H282  C28  O29   111.81  3.000
 C10  H281  C28  O29   111.87  3.000
 C10  H282  C28  C27   109.34  3.000
 C10  H281  C28  C27   107.21  3.000
 C10  O29   C28  C27   109.61  3.000
 C10  H29   O29  C28   108.09  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
 C10  Var_01  C4    C3   C2   C1    179.98  30.0  3
 C10  Var_02  C5    C4   C3   C2   -179.72  30.0  3
 C10  Var_03  C6    C5   C4   C3   -180.00  30.0  3
 C10  Var_04  C7    C6   C5   C4   -179.85  30.0  3
 C10  Var_05  C8    C7   C6   C5   -179.91  30.0  3
 C10  Var_06  C9    C8   C7   C6   -179.93  30.0  3
 C10  Var_07  C10   C9   C8   C7   -179.63  30.0  3
 C10  Var_08  O11   C10  C9   C8    179.92  30.0  3
 C10  Var_09  C13   C12  O11  C10   179.69  30.0  3
 C10  Var_10  O14   C13  C12  O11    67.28  30.0  3
 C10  Var_11  C16   C15  O14  C13  -173.56  30.0  3
 C10  Var_12  O17   C16  C15  O14    64.07  30.0  3
 C10  Var_13  C19   C18  O17  C16   175.09  30.0  3
 C10  Var_14  O20   C19  C18  O17    63.87  30.0  3
 C10  Var_15  C22   C21  O20  C19   176.18  30.0  3
 C10  Var_16  O23   C22  C21  O20    66.68  30.0  3
 C10  Var_17  C25   C24  O23  C22  -176.88  30.0  3
 C10  Var_18  O26   C25  C24  O23    65.38  30.0  3
 C10  Var_19  C28   C27  O26  C25   178.75  30.0  3
 C10  Var_20  O29   C28  C27  O26    65.69  30.0  3
 C10  Var_21  H1C1  C1   C2   C3   -179.68  30.0  3

