# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:50:58 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: 3,6,9,12,15,18-hexaoxaicosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCCOCCO
#
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
 7PE  7PE  3,6,9,12,15,18-hexaoxaicosan-1-ol  ligand  51  21  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7PE
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
 7PE  C21   C  CH3   0  -0.689   8.7618  -1.0089  -0.9024
 7PE  C20   C  CH2   0  -0.141   7.8800  -1.1649   0.3158
 7PE  O19   O  O2    0  -0.486   6.9493  -0.1075   0.3575
 7PE  C18   C  CH2   0  -0.169   6.0879  -0.1882   1.4629
 7PE  C17   C  CH2   0  -0.170   5.1349   0.9788   1.4595
 7PE  O16   O  O2    0  -0.485   4.2860   0.9006   0.3428
 7PE  C15   C  CH2   0  -0.170   3.3456   1.9434   0.3076
 7PE  C14   C  CH2   0  -0.169   2.4805   1.8133  -0.9192
 7PE  O13   O  O2    0  -0.485   1.7103   0.6413  -0.8362
 7PE  C12   C  CH2   0  -0.169   0.8654   0.4698  -1.9451
 7PE  C11   C  CH2   0  -0.169   0.0953  -0.8181  -1.8079
 7PE  O10   O  O2    0  -0.485  -0.7599  -0.7430  -0.6961
 7PE  C9    C  CH2   0  -0.170  -1.5267  -1.9066  -0.5200
 7PE  C8    C  CH2   0  -0.168  -2.3590  -1.7827   0.7300
 7PE  O7    O  O2    0  -0.485  -3.2973  -0.7494   0.5747
 7PE  C6    C  CH2   0  -0.169  -4.0755  -0.5405   1.7251
 7PE  C5    C  CH2   0  -0.168  -5.0657   0.5674   1.4738
 7PE  O4    O  O2    0  -0.486  -5.9939   0.1633   0.5002
 7PE  C3    C  CH2   0  -0.159  -6.9230   1.1700   0.1865
 7PE  C2    C  CH2   0  -0.184  -7.8819   0.6794  -0.8674
 7PE  O1    O  OH1   0  -0.672  -8.6653  -0.3694  -0.3451
 7PE  H211  H  HCH3  0   0.231   9.4830  -1.8249  -0.9421
 7PE  H212  H  HCH3  0   0.228   8.1783  -1.0340  -1.8234
 7PE  H213  H  HCH3  0   0.228   9.3186  -0.0716  -0.8740
 7PE  H201  H  HCH2  0   0.197   7.3593  -2.1324   0.2840
 7PE  H202  H  HCH2  0   0.196   8.4941  -1.1701   1.2274
 7PE  H181  H  HCH2  0   0.203   5.5239  -1.1325   1.4561
 7PE  H182  H  HCH2  0   0.205   6.6509  -0.1652   2.4070
 7PE  H171  H  HCH2  0   0.207   4.5597   0.9524   2.3959
 7PE  H172  H  HCH2  0   0.204   5.6973   1.9240   1.4612
 7PE  H151  H  HCH2  0   0.204   2.7185   1.9380   1.2109
 7PE  H152  H  HCH2  0   0.207   3.8422   2.9234   0.2732
 7PE  H141  H  HCH2  0   0.207   1.8410   2.7053  -0.9799
 7PE  H142  H  HCH2  0   0.205   3.1066   1.8096  -1.8232
 7PE  H121  H  HCH2  0   0.204   0.1669   1.3137  -2.0424
 7PE  H122  H  HCH2  0   0.207   1.4419   0.4257  -2.8798
 7PE  H111  H  HCH2  0   0.207  -0.4715  -0.9745  -2.7364
 7PE  H112  H  HCH2  0   0.205   0.7898  -1.6653  -1.7127
 7PE  H91   H  HCH2  0   0.205  -2.1770  -2.0857  -1.3888
 7PE  H92   H  HCH2  0   0.207  -0.8846  -2.7925  -0.4161
 7PE  H81   H  HCH2  0   0.207  -2.8555  -2.7470   0.9076
 7PE  H82   H  HCH2  0   0.204  -1.7062  -1.5979   1.5955
 7PE  H61   H  HCH2  0   0.204  -4.6066  -1.4583   2.0165
 7PE  H62   H  HCH2  0   0.207  -3.4483  -0.2518   2.5803
 7PE  H51   H  HCH2  0   0.206  -5.5653   0.8030   2.4240
 7PE  H52   H  HCH2  0   0.203  -4.5359   1.4786   1.1599
 7PE  H31   H  HCH2  0   0.201  -7.4791   1.4851   1.0820
 7PE  H32   H  HCH2  0   0.203  -6.4170   2.0643  -0.2032
 7PE  H21   H  HCH2  0   0.202  -8.4957   1.5366  -1.1718
 7PE  H22   H  HCH2  0   0.199  -7.3156   0.3633  -1.7535
 7PE  HO1   H  HOH1  0   0.455  -9.2957  -0.6334  -1.0209

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
 7PE  C21  C20   single  1.512  0.020  1.512
 7PE  C21  H211  single  0.970  0.020  1.090
 7PE  C21  H212  single  0.970  0.020  1.090
 7PE  C21  H213  single  0.970  0.020  1.090
 7PE  C20  O19   single  1.409  0.020  1.409
 7PE  C20  H201  single  0.970  0.020  1.090
 7PE  C20  H202  single  0.970  0.020  1.090
 7PE  O19  C18   single  1.404  0.020  1.404
 7PE  C18  C17   single  1.507  0.020  1.507
 7PE  C18  H181  single  0.970  0.020  1.090
 7PE  C18  H182  single  0.970  0.020  1.090
 7PE  C17  O16   single  1.405  0.020  1.405
 7PE  C17  H171  single  0.970  0.020  1.090
 7PE  C17  H172  single  0.970  0.020  1.090
 7PE  O16  C15   single  1.405  0.020  1.405
 7PE  C15  C14   single  1.507  0.020  1.507
 7PE  C15  H151  single  0.970  0.020  1.090
 7PE  C15  H152  single  0.970  0.020  1.090
 7PE  C14  O13   single  1.405  0.020  1.405
 7PE  C14  H141  single  0.970  0.020  1.090
 7PE  C14  H142  single  0.970  0.020  1.090
 7PE  O13  C12   single  1.405  0.020  1.405
 7PE  C12  C11   single  1.507  0.020  1.507
 7PE  C12  H121  single  0.970  0.020  1.090
 7PE  C12  H122  single  0.970  0.020  1.090
 7PE  C11  O10   single  1.405  0.020  1.405
 7PE  C11  H111  single  0.970  0.020  1.090
 7PE  C11  H112  single  0.970  0.020  1.090
 7PE  O10  C9    single  1.405  0.020  1.405
 7PE  C9   C8    single  1.507  0.020  1.507
 7PE  C9   H91   single  0.970  0.020  1.090
 7PE  C9   H92   single  0.970  0.020  1.090
 7PE  C8   O7    single  1.404  0.020  1.404
 7PE  C8   H81   single  0.970  0.020  1.090
 7PE  C8   H82   single  0.970  0.020  1.090
 7PE  O7   C6    single  1.405  0.020  1.405
 7PE  C6   C5    single  1.507  0.020  1.507
 7PE  C6   H61   single  0.970  0.020  1.090
 7PE  C6   H62   single  0.970  0.020  1.090
 7PE  C5   O4    single  1.405  0.020  1.405
 7PE  C5   H51   single  0.970  0.020  1.090
 7PE  C5   H52   single  0.970  0.020  1.090
 7PE  O4   C3    single  1.405  0.020  1.405
 7PE  C3   C2    single  1.507  0.020  1.507
 7PE  C3   H31   single  0.970  0.020  1.090
 7PE  C3   H32   single  0.970  0.020  1.090
 7PE  C2   O1    single  1.409  0.020  1.409
 7PE  C2   H21   single  0.970  0.020  1.090
 7PE  C2   H22   single  0.970  0.020  1.090
 7PE  O1   HO1   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
 7PE  H213  C21  H212  108.36  3.000
 7PE  H213  C21  H211  107.86  3.000
 7PE  H212  C21  H211  107.82  3.000
 7PE  H213  C21  C20   111.43  3.000
 7PE  H212  C21  C20   111.47  3.000
 7PE  H211  C21  C20   109.76  3.000
 7PE  H202  C20  H201  106.53  3.000
 7PE  H202  C20  O19   110.37  3.000
 7PE  H201  C20  O19   110.39  3.000
 7PE  H202  C20  C21   110.05  3.000
 7PE  H201  C20  C21   110.11  3.000
 7PE  O19   C20  C21   109.36  3.000
 7PE  C18   O19  C20   112.67  3.000
 7PE  H182  C18  H181  106.61  3.000
 7PE  H182  C18  C17   108.03  3.000
 7PE  H181  C18  C17   109.91  3.000
 7PE  H182  C18  O19   111.15  3.000
 7PE  H181  C18  O19   111.05  3.000
 7PE  C17   C18  O19   109.99  3.000
 7PE  H172  C17  H171  106.68  3.000
 7PE  H172  C17  O16   110.98  3.000
 7PE  H171  C17  O16   111.08  3.000
 7PE  H172  C17  C18   110.01  3.000
 7PE  H171  C17  C18   108.08  3.000
 7PE  O16   C17  C18   109.93  3.000
 7PE  C15   O16  C17   112.52  3.000
 7PE  H152  C15  H151  106.71  3.000
 7PE  H152  C15  C14   108.12  3.000
 7PE  H151  C15  C14   109.93  3.000
 7PE  H152  C15  O16   111.12  3.000
 7PE  H151  C15  O16   110.95  3.000
 7PE  C14   C15  O16   109.92  3.000
 7PE  H142  C14  H141  106.77  3.000
 7PE  H142  C14  O13   110.97  3.000
 7PE  H141  C14  O13   111.18  3.000
 7PE  H142  C14  C15   110.04  3.000
 7PE  H141  C14  C15   108.00  3.000
 7PE  O13   C14  C15   109.80  3.000
 7PE  C12   O13  C14   112.64  3.000
 7PE  H122  C12  H121  106.78  3.000
 7PE  H122  C12  C11   108.13  3.000
 7PE  H121  C12  C11   109.83  3.000
 7PE  H122  C12  O13   111.15  3.000
 7PE  H121  C12  O13   110.99  3.000
 7PE  C11   C12  O13   109.87  3.000
 7PE  H112  C11  H111  106.81  3.000
 7PE  H112  C11  O10   110.93  3.000
 7PE  H111  C11  O10   111.24  3.000
 7PE  H112  C11  C12   110.10  3.000
 7PE  H111  C11  C12   107.96  3.000
 7PE  O10   C11  C12   109.72  3.000
 7PE  C9    O10  C11   112.78  3.000
 7PE  H92   C9   H91   106.79  3.000
 7PE  H92   C9   C8    108.09  3.000
 7PE  H91   C9   C8    110.00  3.000
 7PE  H92   C9   O10   111.14  3.000
 7PE  H91   C9   O10   111.02  3.000
 7PE  C8    C9   O10   109.72  3.000
 7PE  H82   C8   H81   106.77  3.000
 7PE  H82   C8   O7    111.11  3.000
 7PE  H81   C8   O7    111.20  3.000
 7PE  H82   C8   C9    109.80  3.000
 7PE  H81   C8   C9    108.14  3.000
 7PE  O7    C8   C9    109.74  3.000
 7PE  C6    O7   C8    112.89  3.000
 7PE  H62   C6   H61   106.77  3.000
 7PE  H62   C6   C5    108.16  3.000
 7PE  H61   C6   C5    109.91  3.000
 7PE  H62   C6   O7    111.11  3.000
 7PE  H61   C6   O7    111.13  3.000
 7PE  C5    C6   O7    109.68  3.000
 7PE  H52   C5   H51   106.74  3.000
 7PE  H52   C5   O4    111.03  3.000
 7PE  H51   C5   O4    111.13  3.000
 7PE  H52   C5   C6    109.89  3.000
 7PE  H51   C5   C6    108.18  3.000
 7PE  O4    C5   C6    109.77  3.000
 7PE  C3    O4   C5    112.67  3.000
 7PE  H32   C3   H31   106.76  3.000
 7PE  H32   C3   C2    108.05  3.000
 7PE  H31   C3   C2    109.93  3.000
 7PE  H32   C3   O4    110.95  3.000
 7PE  H31   C3   O4    110.95  3.000
 7PE  C2    C3   O4    110.09  3.000
 7PE  H22   C2   H21   106.83  3.000
 7PE  H22   C2   O1    111.81  3.000
 7PE  H21   C2   O1    111.91  3.000
 7PE  H22   C2   C3    109.27  3.000
 7PE  H21   C2   C3    107.19  3.000
 7PE  O1    C2   C3    109.68  3.000
 7PE  HO1   O1   C2    107.96  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
 7PE  Var_01  C17   C18  O19  C20   179.15  30.0  3
 7PE  Var_02  O16   C17  C18  O19    65.35  30.0  3
 7PE  Var_03  C14   C15  O16  C17   179.26  30.0  3
 7PE  Var_04  O13   C14  C15  O16    65.33  30.0  3
 7PE  Var_05  C11   C12  O13  C14   178.65  30.0  3
 7PE  Var_06  O10   C11  C12  O13    64.59  30.0  3
 7PE  Var_07  C8    C9   O10  C11   176.86  30.0  3
 7PE  Var_08  O7    C8   C9   O10    65.13  30.0  3
 7PE  Var_09  C5    C6   O7   C8   -179.28  30.0  3
 7PE  Var_10  O4    C5   C6   O7     66.15  30.0  3
 7PE  Var_11  C2    C3   O4   C5    179.59  30.0  3
 7PE  Var_12  O1    C2   C3   O4     65.70  30.0  3
 7PE  Var_13  H211  C21  C20  O19  -179.88  30.0  3
 7PE  Var_14  H201  C20  O19  C18    58.43  30.0  1

