# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:40:29 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3,6,9,12,15-pentaoxaheptadecan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCCO
#
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
 AE4  AE4  3,6,9,12,15-pentaoxaheptadecan-1-ol  ligand  44  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AE4
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
 AE4  C2    C  CH3   0  -0.689  -7.5159   1.2003  -0.0569
 AE4  C3    C  CH2   0  -0.139  -6.5750   0.7490   1.0377
 AE4  O4    O  O2    0  -0.487  -5.6254  -0.1407   0.4973
 AE4  C5    C  CH2   0  -0.167  -4.6959  -0.5940   1.4469
 AE4  C6    C  CH2   0  -0.169  -3.7304  -1.5513   0.7957
 AE4  O7    O  O2    0  -0.485  -2.9494  -0.8671  -0.1500
 AE4  C8    C  CH2   0  -0.168  -2.0487  -1.7077  -0.8245
 AE4  C9    C  CH2   0  -0.170  -1.2382  -0.9025  -1.8073
 AE4  C11   C  CH2   0  -0.169   0.3881   0.7704  -1.9750
 AE4  O10   O  O2    0  -0.485  -0.4217   0.0078  -1.1166
 AE4  C12   C  CH2   0  -0.170   1.2173   1.7367  -1.1691
 AE4  O13   O  O2    0  -0.485   2.1058   1.0269  -0.3453
 AE4  C14   C  CH2   0  -0.170   2.9438   1.8695   0.4039
 AE4  C15   C  CH2   0  -0.169   3.8172   1.0437   1.3131
 AE4  O16   O  O2    0  -0.485   4.6772   0.2396   0.5481
 AE4  C17   C  CH2   0  -0.161   5.5345  -0.5426   1.3409
 AE4  C18   C  CH2   0  -0.185   6.3787  -1.4322   0.4641
 AE4  O19   O  OH1   0  -0.672   7.2332  -0.6412  -0.3294
 AE4  H2C1  H  HCH3  0   0.228  -6.9839   1.7347  -0.8445
 AE4  H2C2  H  HCH3  0   0.228  -8.0383   0.3548  -0.5057
 AE4  H2C3  H  HCH3  0   0.230  -8.2655   1.8745   0.3571
 AE4  H3C1  H  HCH2  0   0.196  -6.0753   1.6188   1.4863
 AE4  H3C2  H  HCH2  0   0.195  -7.1422   0.2625   1.8439
 AE4  H5C1  H  HCH2  0   0.203  -4.1471   0.2470   1.8956
 AE4  H5C2  H  HCH2  0   0.204  -5.1950  -1.1231   2.2714
 AE4  H6C1  H  HCH2  0   0.206  -3.1032  -1.9958   1.5811
 AE4  H6C2  H  HCH2  0   0.203  -4.2855  -2.3775   0.3276
 AE4  H8C1  H  HCH2  0   0.204  -1.3788  -2.2193  -0.1181
 AE4  H8C2  H  HCH2  0   0.207  -2.5797  -2.4921  -1.3820
 AE4  H9C1  H  HCH2  0   0.207  -0.6360  -1.6007  -2.4052
 AE4  H9C2  H  HCH2  0   0.205  -1.9071  -0.3807  -2.5071
 AE4  H111  H  HCH2  0   0.205   1.0436   0.1236  -2.5757
 AE4  H112  H  HCH2  0   0.207  -0.2207   1.3509  -2.6823
 AE4  H121  H  HCH2  0   0.207   1.7588   2.3869  -1.8704
 AE4  H122  H  HCH2  0   0.205   0.5616   2.3882  -0.5734
 AE4  H141  H  HCH2  0   0.205   3.5670   2.4918  -0.2546
 AE4  H142  H  HCH2  0   0.207   2.3581   2.5571   1.0299
 AE4  H151  H  HCH2  0   0.206   4.3830   1.7312   1.9573
 AE4  H152  H  HCH2  0   0.204   3.1905   0.4301   1.9766
 AE4  H171  H  HCH2  0   0.202   6.1797   0.0921   1.9660
 AE4  H172  H  HCH2  0   0.203   4.9628  -1.1851   2.0252
 AE4  H181  H  HCH2  0   0.202   6.9385  -2.1048   1.1259
 AE4  H182  H  HCH2  0   0.200   5.7216  -2.0636  -0.1478
 AE4  H19   H  HOH1  0   0.455   7.7507  -1.2279  -0.8878

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
 AE4  C2   C3    single  1.512  0.020  1.512
 AE4  C2   H2C1  single  0.970  0.020  1.090
 AE4  C2   H2C2  single  0.970  0.020  1.090
 AE4  C2   H2C3  single  0.970  0.020  1.090
 AE4  C3   O4    single  1.409  0.020  1.409
 AE4  C3   H3C1  single  0.970  0.020  1.090
 AE4  C3   H3C2  single  0.970  0.020  1.090
 AE4  O4   C5    single  1.404  0.020  1.404
 AE4  C5   C6    single  1.507  0.020  1.507
 AE4  C5   H5C1  single  0.970  0.020  1.090
 AE4  C5   H5C2  single  0.970  0.020  1.090
 AE4  C6   O7    single  1.404  0.020  1.404
 AE4  C6   H6C1  single  0.970  0.020  1.090
 AE4  C6   H6C2  single  0.970  0.020  1.090
 AE4  O7   C8    single  1.405  0.020  1.405
 AE4  C8   C9    single  1.507  0.020  1.507
 AE4  C8   H8C1  single  0.970  0.020  1.090
 AE4  C8   H8C2  single  0.970  0.020  1.090
 AE4  C9   O10   single  1.404  0.020  1.404
 AE4  C9   H9C1  single  0.970  0.020  1.090
 AE4  C9   H9C2  single  0.970  0.020  1.090
 AE4  C11  O10   single  1.405  0.020  1.405
 AE4  C11  C12   single  1.507  0.020  1.507
 AE4  C11  H111  single  0.970  0.020  1.090
 AE4  C11  H112  single  0.970  0.020  1.090
 AE4  C12  O13   single  1.404  0.020  1.404
 AE4  C12  H121  single  0.970  0.020  1.090
 AE4  C12  H122  single  0.970  0.020  1.090
 AE4  O13  C14   single  1.405  0.020  1.405
 AE4  C14  C15   single  1.507  0.020  1.507
 AE4  C14  H141  single  0.970  0.020  1.090
 AE4  C14  H142  single  0.970  0.020  1.090
 AE4  C15  O16   single  1.404  0.020  1.404
 AE4  C15  H151  single  0.970  0.020  1.090
 AE4  C15  H152  single  0.970  0.020  1.090
 AE4  O16  C17   single  1.405  0.020  1.405
 AE4  C17  C18   single  1.508  0.020  1.508
 AE4  C17  H171  single  0.970  0.020  1.090
 AE4  C17  H172  single  0.970  0.020  1.090
 AE4  C18  O19   single  1.409  0.020  1.409
 AE4  C18  H181  single  0.970  0.020  1.090
 AE4  C18  H182  single  0.970  0.020  1.090
 AE4  O19  H19   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
 AE4  H2C3  C2   H2C2  107.84  3.000
 AE4  H2C3  C2   H2C1  107.86  3.000
 AE4  H2C2  C2   H2C1  108.45  3.000
 AE4  H2C3  C2   C3    109.73  3.000
 AE4  H2C2  C2   C3    111.38  3.000
 AE4  H2C1  C2   C3    111.44  3.000
 AE4  H3C2  C3   H3C1  106.59  3.000
 AE4  H3C2  C3   O4    110.46  3.000
 AE4  H3C1  C3   O4    110.48  3.000
 AE4  H3C2  C3   C2    110.00  3.000
 AE4  H3C1  C3   C2    110.01  3.000
 AE4  O4    C3   C2    109.28  3.000
 AE4  C5    O4   C3    113.00  3.000
 AE4  H5C2  C5   H5C1  106.78  3.000
 AE4  H5C2  C5   C6    108.01  3.000
 AE4  H5C1  C5   C6    110.01  3.000
 AE4  H5C2  C5   O4    111.22  3.000
 AE4  H5C1  C5   O4    111.06  3.000
 AE4  C6    C5   O4    109.68  3.000
 AE4  H6C2  C6   H6C1  106.76  3.000
 AE4  H6C2  C6   O7    111.10  3.000
 AE4  H6C1  C6   O7    111.15  3.000
 AE4  H6C2  C6   C5    109.74  3.000
 AE4  H6C1  C6   C5    108.28  3.000
 AE4  O7    C6   C5    109.74  3.000
 AE4  C8    O7   C6    112.86  3.000
 AE4  H8C2  C8   H8C1  106.75  3.000
 AE4  H8C2  C8   C9    108.08  3.000
 AE4  H8C1  C8   C9    109.87  3.000
 AE4  H8C2  C8   O7    111.15  3.000
 AE4  H8C1  C8   O7    111.13  3.000
 AE4  C9    C8   O7    109.77  3.000
 AE4  H9C2  C9   H9C1  106.77  3.000
 AE4  H9C2  C9   O10   111.04  3.000
 AE4  H9C1  C9   O10   111.15  3.000
 AE4  H9C2  C9   C8    109.96  3.000
 AE4  H9C1  C9   C8    108.06  3.000
 AE4  O10   C9   C8    109.77  3.000
 AE4  H112  C11  H111  106.82  3.000
 AE4  H112  C11  C12   108.07  3.000
 AE4  H111  C11  C12   109.96  3.000
 AE4  H112  C11  O10   111.14  3.000
 AE4  H111  C11  O10   110.99  3.000
 AE4  C12   C11  O10   109.78  3.000
 AE4  C11   O10  C9    112.73  3.000
 AE4  H122  C12  H121  106.80  3.000
 AE4  H122  C12  O13   111.04  3.000
 AE4  H121  C12  O13   111.21  3.000
 AE4  H122  C12  C11   109.97  3.000
 AE4  H121  C12  C11   108.01  3.000
 AE4  O13   C12  C11   109.74  3.000
 AE4  C14   O13  C12   112.77  3.000
 AE4  H142  C14  H141  106.81  3.000
 AE4  H142  C14  C15   107.94  3.000
 AE4  H141  C14  C15   110.05  3.000
 AE4  H142  C14  O13   111.17  3.000
 AE4  H141  C14  O13   110.99  3.000
 AE4  C15   C14  O13   109.80  3.000
 AE4  H152  C15  H151  106.78  3.000
 AE4  H152  C15  O16   110.99  3.000
 AE4  H151  C15  O16   111.24  3.000
 AE4  H152  C15  C14   109.85  3.000
 AE4  H151  C15  C14   108.01  3.000
 AE4  O16   C15  C14   109.88  3.000
 AE4  C17   O16  C15   112.65  3.000
 AE4  H172  C17  H171  106.77  3.000
 AE4  H172  C17  C18   107.96  3.000
 AE4  H171  C17  C18   110.03  3.000
 AE4  H172  C17  O16   111.06  3.000
 AE4  H171  C17  O16   110.93  3.000
 AE4  C18   C17  O16   110.00  3.000
 AE4  H182  C18  H181  106.80  3.000
 AE4  H182  C18  O19   111.84  3.000
 AE4  H181  C18  O19   111.99  3.000
 AE4  H182  C18  C17   109.18  3.000
 AE4  H181  C18  C17   107.26  3.000
 AE4  O19   C18  C17   109.63  3.000
 AE4  H19   O19  C18   108.12  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
 AE4  Var_01  C6    C5   O4   C3    179.25  30.0  3
 AE4  Var_02  O7    C6   C5   O4     66.15  30.0  3
 AE4  Var_03  C9    C8   O7   C6   -179.35  30.0  3
 AE4  Var_04  O10   C9   C8   O7     65.61  30.0  3
 AE4  Var_05  C12   C11  O10  C9    179.10  30.0  1
 AE4  Var_06  O13   C12  C11  O10    64.42  30.0  3
 AE4  Var_07  C15   C14  O13  C12   177.11  30.0  3
 AE4  Var_08  O16   C15  C14  O13    64.29  30.0  3
 AE4  Var_09  C18   C17  O16  C15   177.07  30.0  3
 AE4  Var_10  O19   C18  C17  O16    64.93  30.0  3
 AE4  Var_11  H2C1  C2   C3   O4    -61.66  30.0  3
 AE4  Var_12  H3C1  C3   O4   C5     57.89  30.0  1

