# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:38:51 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 2PE  2PE  3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol  ligand  66  28  .  2020-10-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2PE
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
 2PE  O1    O  OH1   0  -0.672  -0.3417  -1.1200   11.4817
 2PE  C2    C  CH2   0  -0.184  -1.4231  -1.2007   10.5815
 2PE  C3    C  CH2   0  -0.160  -1.5627   0.1044    9.8403
 2PE  O4    O  O2    0  -0.485  -0.4382   0.3178    9.0251
 2PE  C5    C  CH2   0  -0.168  -0.5376   1.4926    8.2620
 2PE  C6    C  CH2   0  -0.170   0.6905   1.6478    7.4028
 2PE  O7    O  O2    0  -0.485   0.7520   0.6021    6.4666
 2PE  C8    C  CH2   0  -0.170   1.8659   0.7031    5.6168
 2PE  C9    C  CH2   0  -0.170   1.9262  -0.4956    4.7064
 2PE  O10   O  O2    0  -0.485   0.8148  -0.5061    3.8469
 2PE  C11   C  CH2   0  -0.170   0.8369  -1.5963    2.9610
 2PE  C12   C  CH2   0  -0.170  -0.4090  -1.6028    2.1146
 2PE  O13   O  O2    0  -0.485  -0.4302  -0.4763    1.2751
 2PE  C14   C  CH2   0  -0.170  -1.5514  -0.4652    0.4283
 2PE  C15   C  CH2   0  -0.170  -1.5479   0.7789   -0.4208
 2PE  O16   O  O2    0  -0.485  -0.4422   0.7680   -1.2874
 2PE  C17   C  CH2   0  -0.170  -0.4335   1.8722   -2.1560
 2PE  C18   C  CH2   0  -0.170   0.8023   1.8430   -3.0169
 2PE  O19   O  O2    0  -0.485   0.7776   0.7181   -3.8583
 2PE  C20   C  CH2   0  -0.170   1.8889   0.6693   -4.7165
 2PE  C21   C  CH2   0  -0.169   1.8505  -0.5891   -5.5435
 2PE  O22   O  O2    0  -0.485   0.7397  -0.5686   -6.4036
 2PE  C23   C  CH2   0  -0.170   0.6906  -1.6977   -7.2383
 2PE  C24   C  CH2   0  -0.169  -0.5393  -1.6470   -8.1068
 2PE  O25   O  O2    0  -0.485  -0.4629  -0.5545   -8.9858
 2PE  C26   C  CH2   0  -0.160  -1.5525  -0.5013   -9.8720
 2PE  C27   C  CH2   0  -0.185  -1.4332   0.7050  -10.7674
 2PE  O28   O  OH1   0  -0.672  -0.3003   0.5681  -11.5944
 2PE  HO1   H  HOH1  0   0.455  -0.2791  -1.9581   11.9475
 2PE  H21   H  HCH2  0   0.200  -1.2925  -2.0165    9.8585
 2PE  H22   H  HCH2  0   0.202  -2.3736  -1.3837   11.0986
 2PE  H31   H  HCH2  0   0.203  -2.4821   0.0593    9.2394
 2PE  H32   H  HCH2  0   0.201  -1.6921   0.9293   10.5567
 2PE  H51   H  HCH2  0   0.204  -1.4380   1.4764    7.6309
 2PE  H52   H  HCH2  0   0.206  -0.6175   2.3804    8.9053
 2PE  H61   H  HCH2  0   0.207   0.6372   2.6254    6.9034
 2PE  H62   H  HCH2  0   0.205   1.5914   1.6627    8.0332
 2PE  H81   H  HCH2  0   0.205   1.8268   1.6278    5.0229
 2PE  H82   H  HCH2  0   0.207   2.8015   0.7364    6.1928
 2PE  H91   H  HCH2  0   0.207   2.8656  -0.4452    4.1379
 2PE  H92   H  HCH2  0   0.205   1.9674  -1.4178    5.3040
 2PE  H111  H  HCH2  0   0.205   1.7288  -1.5628    2.3185
 2PE  H112  H  HCH2  0   0.207   0.8771  -2.5486    3.5085
 2PE  H121  H  HCH2  0   0.207  -0.4136  -2.5324    1.5280
 2PE  H122  H  HCH2  0   0.205  -1.3009  -1.6297    2.7572
 2PE  H141  H  HCH2  0   0.205  -1.5664  -1.3581   -0.2132
 2PE  H142  H  HCH2  0   0.207  -2.4851  -0.4765    1.0082
 2PE  H151  H  HCH2  0   0.207  -2.4916   0.8050   -0.9839
 2PE  H152  H  HCH2  0   0.205  -1.5361   1.6733    0.2187
 2PE  H171  H  HCH2  0   0.205  -1.3334   1.8807   -2.7879
 2PE  H172  H  HCH2  0   0.207  -0.4320   2.8173   -1.5948
 2PE  H181  H  HCH2  0   0.207   0.8291   2.7738   -3.6009
 2PE  H182  H  HCH2  0   0.205   1.7021   1.8398   -2.3849
 2PE  H201  H  HCH2  0   0.205   1.9164   1.5510   -5.3730
 2PE  H202  H  HCH2  0   0.207   2.8286   0.6696   -4.1461
 2PE  H211  H  HCH2  0   0.207   2.7894  -0.6476   -6.1120
 2PE  H212  H  HCH2  0   0.205   1.8221  -1.4710   -4.8874
 2PE  H231  H  HCH2  0   0.204   1.5915  -1.7600   -7.8658
 2PE  H232  H  HCH2  0   0.207   0.6516  -2.6243   -6.6481
 2PE  H241  H  HCH2  0   0.206  -0.6008  -2.5957   -8.6589
 2PE  H242  H  HCH2  0   0.204  -1.4412  -1.5870   -7.4803
 2PE  H261  H  HCH2  0   0.202  -1.6063  -1.4168  -10.4795
 2PE  H262  H  HCH2  0   0.204  -2.5033  -0.4293   -9.3251
 2PE  H271  H  HCH2  0   0.201  -2.3610   0.7711  -11.3501
 2PE  H272  H  HCH2  0   0.201  -1.3809   1.6117  -10.1508
 2PE  HO2   H  HOH1  0   0.455  -0.2303   1.3586  -12.1366

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
 2PE  O1   C2    single  1.409  0.020  1.409
 2PE  O1   HO1   single  0.850  0.020  0.980
 2PE  C2   C3    single  1.507  0.020  1.507
 2PE  C2   H21   single  0.970  0.020  1.090
 2PE  C2   H22   single  0.970  0.020  1.090
 2PE  C3   O4    single  1.405  0.020  1.405
 2PE  C3   H31   single  0.970  0.020  1.090
 2PE  C3   H32   single  0.970  0.020  1.090
 2PE  O4   C5    single  1.404  0.020  1.404
 2PE  C5   C6    single  1.507  0.020  1.507
 2PE  C5   H51   single  0.970  0.020  1.090
 2PE  C5   H52   single  0.970  0.020  1.090
 2PE  C6   O7    single  1.405  0.020  1.405
 2PE  C6   H61   single  0.970  0.020  1.090
 2PE  C6   H62   single  0.970  0.020  1.090
 2PE  O7   C8    single  1.405  0.020  1.405
 2PE  C8   C9    single  1.506  0.020  1.506
 2PE  C8   H81   single  0.970  0.020  1.090
 2PE  C8   H82   single  0.970  0.020  1.090
 2PE  C9   O10   single  1.405  0.020  1.405
 2PE  C9   H91   single  0.970  0.020  1.090
 2PE  C9   H92   single  0.970  0.020  1.090
 2PE  O10  C11   single  1.405  0.020  1.405
 2PE  C11  C12   single  1.506  0.020  1.506
 2PE  C11  H111  single  0.970  0.020  1.090
 2PE  C11  H112  single  0.970  0.020  1.090
 2PE  C12  O13   single  1.405  0.020  1.405
 2PE  C12  H121  single  0.970  0.020  1.090
 2PE  C12  H122  single  0.970  0.020  1.090
 2PE  O13  C14   single  1.405  0.020  1.405
 2PE  C14  C15   single  1.506  0.020  1.506
 2PE  C14  H141  single  0.970  0.020  1.090
 2PE  C14  H142  single  0.970  0.020  1.090
 2PE  C15  O16   single  1.405  0.020  1.405
 2PE  C15  H151  single  0.970  0.020  1.090
 2PE  C15  H152  single  0.970  0.020  1.090
 2PE  O16  C17   single  1.405  0.020  1.405
 2PE  C17  C18   single  1.506  0.020  1.506
 2PE  C17  H171  single  0.970  0.020  1.090
 2PE  C17  H172  single  0.970  0.020  1.090
 2PE  C18  O19   single  1.405  0.020  1.405
 2PE  C18  H181  single  0.970  0.020  1.090
 2PE  C18  H182  single  0.970  0.020  1.090
 2PE  O19  C20   single  1.405  0.020  1.405
 2PE  C20  C21   single  1.506  0.020  1.506
 2PE  C20  H201  single  0.970  0.020  1.090
 2PE  C20  H202  single  0.970  0.020  1.090
 2PE  C21  O22   single  1.405  0.020  1.405
 2PE  C21  H211  single  0.970  0.020  1.090
 2PE  C21  H212  single  0.970  0.020  1.090
 2PE  O22  C23   single  1.405  0.020  1.405
 2PE  C23  C24   single  1.507  0.020  1.507
 2PE  C23  H231  single  0.970  0.020  1.090
 2PE  C23  H232  single  0.970  0.020  1.090
 2PE  C24  O25   single  1.404  0.020  1.404
 2PE  C24  H241  single  0.970  0.020  1.090
 2PE  C24  H242  single  0.970  0.020  1.090
 2PE  O25  C26   single  1.406  0.020  1.406
 2PE  C26  C27   single  1.507  0.020  1.507
 2PE  C26  H261  single  0.970  0.020  1.090
 2PE  C26  H262  single  0.970  0.020  1.090
 2PE  C27  O28   single  1.409  0.020  1.409
 2PE  C27  H271  single  0.970  0.020  1.090
 2PE  C27  H272  single  0.970  0.020  1.090
 2PE  O28  HO2   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
 2PE  HO1   O1   C2    108.04  3.000
 2PE  H22   C2   H21   106.82  3.000
 2PE  H22   C2   C3    107.21  3.000
 2PE  H21   C2   C3    109.31  3.000
 2PE  H22   C2   O1    111.91  3.000
 2PE  H21   C2   O1    111.83  3.000
 2PE  C3    C2   O1    109.61  3.000
 2PE  H32   C3   H31   106.76  3.000
 2PE  H32   C3   O4    110.98  3.000
 2PE  H31   C3   O4    111.00  3.000
 2PE  H32   C3   C2    109.87  3.000
 2PE  H31   C3   C2    108.10  3.000
 2PE  O4    C3   C2    110.04  3.000
 2PE  C5    O4   C3    112.68  3.000
 2PE  H52   C5   H51   106.75  3.000
 2PE  H52   C5   C6    108.05  3.000
 2PE  H51   C5   C6    109.97  3.000
 2PE  H52   C5   O4    111.27  3.000
 2PE  H51   C5   O4    110.94  3.000
 2PE  C6    C5   O4    109.77  3.000
 2PE  H62   C6   H61   106.74  3.000
 2PE  H62   C6   O7    110.87  3.000
 2PE  H61   C6   O7    111.18  3.000
 2PE  H62   C6   C5    110.01  3.000
 2PE  H61   C6   C5    108.14  3.000
 2PE  O7    C6   C5    109.82  3.000
 2PE  C8    O7   C6    112.60  3.000
 2PE  H82   C8   H81   106.73  3.000
 2PE  H82   C8   C9    107.86  3.000
 2PE  H81   C8   C9    110.13  3.000
 2PE  H82   C8   O7    111.11  3.000
 2PE  H81   C8   O7    111.04  3.000
 2PE  C9    C8   O7    109.89  3.000
 2PE  H92   C9   H91   106.70  3.000
 2PE  H92   C9   O10   110.84  3.000
 2PE  H91   C9   O10   111.11  3.000
 2PE  H92   C9   C8    109.90  3.000
 2PE  H91   C9   C8    108.08  3.000
 2PE  O10   C9   C8    110.12  3.000
 2PE  C11   O10  C9    112.28  3.000
 2PE  H112  C11  H111  106.72  3.000
 2PE  H112  C11  C12   107.84  3.000
 2PE  H111  C11  C12   110.04  3.000
 2PE  H112  C11  O10   111.02  3.000
 2PE  H111  C11  O10   110.95  3.000
 2PE  C12   C11  O10   110.16  3.000
 2PE  H122  C12  H121  106.72  3.000
 2PE  H122  C12  O13   110.88  3.000
 2PE  H121  C12  O13   111.04  3.000
 2PE  H122  C12  C11   110.04  3.000
 2PE  H121  C12  C11   107.88  3.000
 2PE  O13   C12  C11   110.17  3.000
 2PE  C14   O13  C12   112.24  3.000
 2PE  H142  C14  H141  106.73  3.000
 2PE  H142  C14  C15   107.93  3.000
 2PE  H141  C14  C15   109.99  3.000
 2PE  H142  C14  O13   111.09  3.000
 2PE  H141  C14  O13   110.85  3.000
 2PE  C15   C14  O13   110.15  3.000
 2PE  H152  C15  H151  106.73  3.000
 2PE  H152  C15  O16   110.89  3.000
 2PE  H151  C15  O16   111.10  3.000
 2PE  H152  C15  C14   110.12  3.000
 2PE  H151  C15  C14   107.84  3.000
 2PE  O16   C15  C14   110.07  3.000
 2PE  C17   O16  C15   112.34  3.000
 2PE  H172  C17  H171  106.73  3.000
 2PE  H172  C17  C18   107.90  3.000
 2PE  H171  C17  C18   110.07  3.000
 2PE  H172  C17  O16   111.11  3.000
 2PE  H171  C17  O16   110.87  3.000
 2PE  C18   C17  O16   110.07  3.000
 2PE  H182  C18  H181  106.73  3.000
 2PE  H182  C18  O19   110.87  3.000
 2PE  H181  C18  O19   111.12  3.000
 2PE  H182  C18  C17   110.06  3.000
 2PE  H181  C18  C17   107.89  3.000
 2PE  O19   C18  C17   110.08  3.000
 2PE  C20   O19  C18   112.32  3.000
 2PE  H202  C20  H201  106.75  3.000
 2PE  H202  C20  C21   107.88  3.000
 2PE  H201  C20  C21   110.04  3.000
 2PE  H202  C20  O19   111.05  3.000
 2PE  H201  C20  O19   110.89  3.000
 2PE  C21   C20  O19   110.13  3.000
 2PE  H212  C21  H211  106.73  3.000
 2PE  H212  C21  O22   110.89  3.000
 2PE  H211  C21  O22   111.07  3.000
 2PE  H212  C21  C20   110.07  3.000
 2PE  H211  C21  C20   107.85  3.000
 2PE  O22   C21  C20   110.13  3.000
 2PE  C23   O22  C21   112.31  3.000
 2PE  H232  C23  H231  106.72  3.000
 2PE  H232  C23  C24   107.99  3.000
 2PE  H231  C23  C24   109.98  3.000
 2PE  H232  C23  O22   111.08  3.000
 2PE  H231  C23  O22   110.85  3.000
 2PE  C24   C23  O22   110.12  3.000
 2PE  H242  C24  H241  106.69  3.000
 2PE  H242  C24  O25   111.02  3.000
 2PE  H241  C24  O25   111.11  3.000
 2PE  H242  C24  C23   110.06  3.000
 2PE  H241  C24  C23   107.83  3.000
 2PE  O25   C24  C23   110.04  3.000
 2PE  C26   O25  C24   112.45  3.000
 2PE  H262  C26  H261  106.68  3.000
 2PE  H262  C26  C27   108.17  3.000
 2PE  H261  C26  C27   109.99  3.000
 2PE  H262  C26  O25   111.06  3.000
 2PE  H261  C26  O25   110.77  3.000
 2PE  C27   C26  O25   110.09  3.000
 2PE  H272  C27  H271  106.78  3.000
 2PE  H272  C27  O28   111.81  3.000
 2PE  H271  C27  O28   111.96  3.000
 2PE  H272  C27  C26   109.34  3.000
 2PE  H271  C27  C26   107.25  3.000
 2PE  O28   C27  C26   109.55  3.000
 2PE  HO2   O28  C27   108.04  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
 2PE  Var_01  O4   C3   C2   O1     65.49  30.0  3
 2PE  Var_02  C6   C5   O4   C3   -179.30  30.0  3
 2PE  Var_03  O7   C6   C5   O4     64.70  30.0  3
 2PE  Var_04  C9   C8   O7   C6    175.99  30.0  3
 2PE  Var_05  O10  C9   C8   O7     64.88  30.0  3
 2PE  Var_06  C12  C11  O10  C9    176.97  30.0  3
 2PE  Var_07  O13  C12  C11  O10    65.57  30.0  3
 2PE  Var_08  C15  C14  O13  C12   178.38  30.0  3
 2PE  Var_09  O16  C15  C14  O13    64.86  30.0  3
 2PE  Var_10  C18  C17  O16  C15   177.45  30.0  3
 2PE  Var_11  O19  C18  C17  O16    64.70  30.0  3
 2PE  Var_12  C21  C20  O19  C18   177.05  30.0  3
 2PE  Var_13  O22  C21  C20  O19    65.16  30.0  3
 2PE  Var_14  C24  C23  O22  C21   178.22  30.0  3
 2PE  Var_15  O25  C24  C23  O22    64.98  30.0  3
 2PE  Var_16  C27  C26  O25  C24   178.73  30.0  3
 2PE  Var_17  O28  C27  C26  O25    65.16  30.0  3

