# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:08:01 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 PE8  PE8  3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol  ligand  59  25  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PE8
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
 PE8  O1    O  OH1   0  -0.672   0.8378   0.5816   10.1080
 PE8  C2    C  CH2   0  -0.185   1.6556  -0.1854    9.2543
 PE8  C3    C  CH2   0  -0.161   0.8029  -1.1408    8.4590
 PE8  O4    O  O2    0  -0.485  -0.0490  -0.4257    7.6005
 PE8  C5    C  CH2   0  -0.169  -0.8352  -1.2679    6.7973
 PE8  C6    C  CH2   0  -0.170  -1.7380  -0.4439    5.9160
 PE8  O7    O  O2    0  -0.484  -0.9672   0.3109    5.0166
 PE8  C8    C  CH2   0  -0.170  -1.7535   1.0615    4.1274
 PE8  C9    C  CH2   0  -0.170  -0.8674   1.8972    3.2401
 PE8  O10   O  O2    0  -0.485  -0.0694   1.0634    2.4387
 PE8  C11   C  CH2   0  -0.170   0.7301   1.7858    1.5384
 PE8  C12   C  CH2   0  -0.169   1.6175   0.8428    0.7674
 PE8  O13   O  O2    0  -0.485   0.8364  -0.0173   -0.0224
 PE8  C14   C  CH2   0  -0.170   1.6182  -0.8777   -0.8111
 PE8  C15   C  CH2   0  -0.170   0.7316  -1.8237   -1.5793
 PE8  O16   O  O2    0  -0.484  -0.0681  -1.1048   -2.4824
 PE8  C17   C  CH2   0  -0.170  -0.8668  -1.9413   -3.2802
 PE8  C18   C  CH2   0  -0.170  -1.7555  -1.1084   -4.1675
 PE8  O19   O  O2    0  -0.484  -0.9720  -0.3605   -5.0615
 PE8  C20   C  CH2   0  -0.170  -1.7461   0.3977   -5.9553
 PE8  C21   C  CH2   0  -0.169  -0.8477   1.2419   -6.8220
 PE8  O22   O  O2    0  -0.485  -0.0478   0.4178   -7.6304
 PE8  C23   C  CH2   0  -0.161   0.7962   1.1521   -8.4805
 PE8  C24   C  CH2   0  -0.184   1.6702   0.2160   -9.2758
 PE8  O25   O  OH1   0  -0.672   0.8711  -0.5601  -10.1385
 PE8  HO1   H  HOH1  0   0.455   1.4048   1.1683   10.6161
 PE8  H21   H  HCH2  0   0.202   2.3822  -0.7875    9.8142
 PE8  H22   H  HCH2  0   0.200   2.2314   0.4457    8.5651
 PE8  H31   H  HCH2  0   0.202   0.2257  -1.7845    9.1389
 PE8  H32   H  HCH2  0   0.203   1.4729  -1.8006    7.8899
 PE8  H51   H  HCH2  0   0.206  -1.4678  -1.9241    7.4109
 PE8  H52   H  HCH2  0   0.204  -0.2042  -1.9224    6.1785
 PE8  H61   H  HCH2  0   0.205  -2.3748   0.2075    6.5320
 PE8  H62   H  HCH2  0   0.207  -2.4093  -1.1317    5.3829
 PE8  H81   H  HCH2  0   0.207  -2.4272   1.7405    4.6686
 PE8  H82   H  HCH2  0   0.205  -2.3886   0.4060    3.5138
 PE8  H91   H  HCH2  0   0.205  -0.2455   2.5661    3.8524
 PE8  H92   H  HCH2  0   0.207  -1.5135   2.5383    2.6245
 PE8  H111  H  HCH2  0   0.207   1.3777   2.4998    2.0667
 PE8  H112  H  HCH2  0   0.205   0.1103   2.3724    0.8451
 PE8  H121  H  HCH2  0   0.205   2.2511   0.2718    1.4613
 PE8  H122  H  HCH2  0   0.207   2.2923   1.4478    0.1458
 PE8  H141  H  HCH2  0   0.206   2.2946  -1.4806   -0.1893
 PE8  H142  H  HCH2  0   0.205   2.2504  -0.3071   -1.5066
 PE8  H151  H  HCH2  0   0.205   0.1124  -2.4082   -0.8836
 PE8  H152  H  HCH2  0   0.207   1.3795  -2.5391   -2.1051
 PE8  H171  H  HCH2  0   0.207  -1.5108  -2.5825   -2.6626
 PE8  H172  H  HCH2  0   0.205  -0.2446  -2.6103   -3.8923
 PE8  H181  H  HCH2  0   0.205  -2.3888  -0.4513   -3.5540
 PE8  H182  H  HCH2  0   0.207  -2.4306  -1.7889   -4.7049
 PE8  H201  H  HCH2  0   0.207  -2.4267   1.0720   -5.4170
 PE8  H202  H  HCH2  0   0.205  -2.3734  -0.2519   -6.5828
 PE8  H211  H  HCH2  0   0.204  -0.2279   1.8965   -6.1922
 PE8  H212  H  HCH2  0   0.206  -1.4845   1.8982   -7.4315
 PE8  H231  H  HCH2  0   0.203   1.4514   1.8210   -7.9050
 PE8  H232  H  HCH2  0   0.202   0.2111   1.7891   -9.1602
 PE8  H241  H  HCH2  0   0.200   2.2522  -0.4088   -8.5860
 PE8  H242  H  HCH2  0   0.201   2.3899   0.8335   -9.8280
 PE8  H25   H  HOH1  0   0.455   1.4475  -1.1565  -10.6241

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
 PE8  O1   C2    single  1.409  0.020  1.409
 PE8  O1   HO1   single  0.850  0.020  0.980
 PE8  C2   C3    single  1.507  0.020  1.507
 PE8  C2   H21   single  0.970  0.020  1.090
 PE8  C2   H22   single  0.970  0.020  1.090
 PE8  C3   O4    single  1.405  0.020  1.405
 PE8  C3   H31   single  0.970  0.020  1.090
 PE8  C3   H32   single  0.970  0.020  1.090
 PE8  O4   C5    single  1.405  0.020  1.405
 PE8  C5   C6    single  1.507  0.020  1.507
 PE8  C5   H51   single  0.970  0.020  1.090
 PE8  C5   H52   single  0.970  0.020  1.090
 PE8  C6   O7    single  1.405  0.020  1.405
 PE8  C6   H61   single  0.970  0.020  1.090
 PE8  C6   H62   single  0.970  0.020  1.090
 PE8  O7   C8    single  1.404  0.020  1.404
 PE8  C8   C9    single  1.507  0.020  1.507
 PE8  C8   H81   single  0.970  0.020  1.090
 PE8  C8   H82   single  0.970  0.020  1.090
 PE8  C9   O10   single  1.405  0.020  1.405
 PE8  C9   H91   single  0.970  0.020  1.090
 PE8  C9   H92   single  0.970  0.020  1.090
 PE8  O10  C11   single  1.404  0.020  1.404
 PE8  C11  C12   single  1.507  0.020  1.507
 PE8  C11  H111  single  0.970  0.020  1.090
 PE8  C11  H112  single  0.970  0.020  1.090
 PE8  C12  O13   single  1.405  0.020  1.405
 PE8  C12  H121  single  0.970  0.020  1.090
 PE8  C12  H122  single  0.970  0.020  1.090
 PE8  O13  C14   single  1.405  0.020  1.405
 PE8  C14  C15   single  1.507  0.020  1.507
 PE8  C14  H141  single  0.970  0.020  1.090
 PE8  C14  H142  single  0.970  0.020  1.090
 PE8  C15  O16   single  1.404  0.020  1.404
 PE8  C15  H151  single  0.970  0.020  1.090
 PE8  C15  H152  single  0.970  0.020  1.090
 PE8  O16  C17   single  1.405  0.020  1.405
 PE8  C17  C18   single  1.507  0.020  1.507
 PE8  C17  H171  single  0.970  0.020  1.090
 PE8  C17  H172  single  0.970  0.020  1.090
 PE8  C18  O19   single  1.404  0.020  1.404
 PE8  C18  H181  single  0.970  0.020  1.090
 PE8  C18  H182  single  0.970  0.020  1.090
 PE8  O19  C20   single  1.405  0.020  1.405
 PE8  C20  C21   single  1.507  0.020  1.507
 PE8  C20  H201  single  0.970  0.020  1.090
 PE8  C20  H202  single  0.970  0.020  1.090
 PE8  C21  O22   single  1.404  0.020  1.404
 PE8  C21  H211  single  0.970  0.020  1.090
 PE8  C21  H212  single  0.970  0.020  1.090
 PE8  O22  C23   single  1.405  0.020  1.405
 PE8  C23  C24   single  1.508  0.020  1.508
 PE8  C23  H231  single  0.970  0.020  1.090
 PE8  C23  H232  single  0.970  0.020  1.090
 PE8  C24  O25   single  1.409  0.020  1.409
 PE8  C24  H241  single  0.970  0.020  1.090
 PE8  C24  H242  single  0.970  0.020  1.090
 PE8  O25  H25   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
 PE8  HO1   O1   C2    108.07  3.000
 PE8  H22   C2   H21   106.77  3.000
 PE8  H22   C2   C3    109.26  3.000
 PE8  H21   C2   C3    107.22  3.000
 PE8  H22   C2   O1    111.83  3.000
 PE8  H21   C2   O1    111.95  3.000
 PE8  C3    C2   O1    109.65  3.000
 PE8  H32   C3   H31   106.77  3.000
 PE8  H32   C3   O4    111.02  3.000
 PE8  H31   C3   O4    110.94  3.000
 PE8  H32   C3   C2    107.99  3.000
 PE8  H31   C3   C2    109.97  3.000
 PE8  O4    C3   C2    110.05  3.000
 PE8  C5    O4   C3    112.56  3.000
 PE8  H52   C5   H51   106.81  3.000
 PE8  H52   C5   C6    109.88  3.000
 PE8  H51   C5   C6    107.95  3.000
 PE8  H52   C5   O4    110.94  3.000
 PE8  H51   C5   O4    111.16  3.000
 PE8  C6    C5   O4    109.99  3.000
 PE8  H62   C6   H61   106.78  3.000
 PE8  H62   C6   O7    111.16  3.000
 PE8  H61   C6   O7    110.99  3.000
 PE8  H62   C6   C5    107.90  3.000
 PE8  H61   C6   C5    110.07  3.000
 PE8  O7    C6   C5    109.85  3.000
 PE8  C8    O7   C6    112.67  3.000
 PE8  H82   C8   H81   106.80  3.000
 PE8  H82   C8   C9    109.98  3.000
 PE8  H81   C8   C9    107.93  3.000
 PE8  H82   C8   O7    110.98  3.000
 PE8  H81   C8   O7    111.20  3.000
 PE8  C9    C8   O7    109.87  3.000
 PE8  H92   C9   H91   106.83  3.000
 PE8  H92   C9   O10   111.14  3.000
 PE8  H91   C9   O10   110.94  3.000
 PE8  H92   C9   C8    107.92  3.000
 PE8  H91   C9   C8    110.00  3.000
 PE8  O10   C9   C8    109.92  3.000
 PE8  C11   O10  C9    112.57  3.000
 PE8  H112  C11  H111  106.78  3.000
 PE8  H112  C11  C12   110.07  3.000
 PE8  H111  C11  C12   107.78  3.000
 PE8  H112  C11  O10   110.96  3.000
 PE8  H111  C11  O10   111.19  3.000
 PE8  C12   C11  O10   109.96  3.000
 PE8  H122  C12  H121  106.79  3.000
 PE8  H122  C12  O13   111.13  3.000
 PE8  H121  C12  O13   110.93  3.000
 PE8  H122  C12  C11   107.85  3.000
 PE8  H121  C12  C11   109.96  3.000
 PE8  O13   C12  C11   110.08  3.000
 PE8  C14   O13  C12   112.41  3.000
 PE8  H142  C14  H141  106.78  3.000
 PE8  H142  C14  C15   109.98  3.000
 PE8  H141  C14  C15   107.83  3.000
 PE8  H142  C14  O13   110.94  3.000
 PE8  H141  C14  O13   111.15  3.000
 PE8  C15   C14  O13   110.08  3.000
 PE8  H152  C15  H151  106.78  3.000
 PE8  H152  C15  O16   111.18  3.000
 PE8  H151  C15  O16   111.00  3.000
 PE8  H152  C15  C14   107.80  3.000
 PE8  H151  C15  C14   110.03  3.000
 PE8  O16   C15  C14   109.97  3.000
 PE8  C17   O16  C15   112.59  3.000
 PE8  H172  C17  H171  106.83  3.000
 PE8  H172  C17  C18   110.01  3.000
 PE8  H171  C17  C18   107.93  3.000
 PE8  H172  C17  O16   110.89  3.000
 PE8  H171  C17  O16   111.19  3.000
 PE8  C18   C17  O16   109.91  3.000
 PE8  H182  C18  H181  106.80  3.000
 PE8  H182  C18  O19   111.17  3.000
 PE8  H181  C18  O19   110.99  3.000
 PE8  H182  C18  C17   107.94  3.000
 PE8  H181  C18  C17   109.96  3.000
 PE8  O19   C18  C17   109.88  3.000
 PE8  C20   O19  C18   112.65  3.000
 PE8  H202  C20  H201  106.78  3.000
 PE8  H202  C20  C21   110.05  3.000
 PE8  H201  C20  C21   107.89  3.000
 PE8  H202  C20  O19   111.02  3.000
 PE8  H201  C20  O19   111.15  3.000
 PE8  C21   C20  O19   109.86  3.000
 PE8  H212  C21  H211  106.78  3.000
 PE8  H212  C21  O22   111.18  3.000
 PE8  H211  C21  O22   110.97  3.000
 PE8  H212  C21  C20   107.94  3.000
 PE8  H211  C21  C20   109.88  3.000
 PE8  O22   C21  C20   109.99  3.000
 PE8  C23   O22  C21   112.56  3.000
 PE8  H232  C23  H231  106.75  3.000
 PE8  H232  C23  C24   110.00  3.000
 PE8  H231  C23  C24   107.97  3.000
 PE8  H232  C23  O22   110.92  3.000
 PE8  H231  C23  O22   111.06  3.000
 PE8  C24   C23  O22   110.06  3.000
 PE8  H242  C24  H241  106.79  3.000
 PE8  H242  C24  O25   111.95  3.000
 PE8  H241  C24  O25   111.83  3.000
 PE8  H242  C24  C23   107.24  3.000
 PE8  H241  C24  C23   109.23  3.000
 PE8  O25   C24  C23   109.64  3.000
 PE8  H25   O25  C24   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
 PE8  Var_01  O4   C3   C2   O1    64.99  30.0  3
 PE8  Var_02  C6   C5   O4   C3   179.20  30.0  3
 PE8  Var_03  O7   C6   C5   O4    64.58  30.0  3
 PE8  Var_04  C9   C8   O7   C6   177.17  30.0  3
 PE8  Var_05  O10  C9   C8   O7    63.84  30.0  3
 PE8  Var_06  C12  C11  O10  C9   176.71  30.0  3
 PE8  Var_07  O13  C12  C11  O10   63.90  30.0  3
 PE8  Var_08  C15  C14  O13  C12  177.00  30.0  3
 PE8  Var_09  O16  C15  C14  O13   64.03  30.0  3
 PE8  Var_10  C18  C17  O16  C15  176.72  30.0  3
 PE8  Var_11  O19  C18  C17  O16   63.94  30.0  3
 PE8  Var_12  C21  C20  O19  C18  176.28  30.0  3
 PE8  Var_13  O22  C21  C20  O19   64.50  30.0  3
 PE8  Var_14  C24  C23  O22  C21  177.49  30.0  3
 PE8  Var_15  O25  C24  C23  O22   65.04  30.0  3

