# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 16:47:48 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCC=O
#
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
 P4C  P4C  20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al  ligand  50  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P4C
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
 P4C  O1    O  OH1   0  -0.672   0.1625  -0.9526   8.7808
 P4C  C2    C  CH2   0  -0.184  -0.9682  -1.0943   7.9514
 P4C  C3    C  CH2   0  -0.160  -1.2182   0.1963   7.2138
 P4C  O4    O  O2    0  -0.485  -0.1555   0.4603   6.3333
 P4C  C5    C  CH2   0  -0.168  -0.3597   1.6197   5.5682
 P4C  C6    C  CH2   0  -0.170   0.8052   1.8269   4.6348
 P4C  O7    O  O2    0  -0.485   0.8742   0.7643   3.7188
 P4C  C8    C  CH2   0  -0.170   1.9119   0.9184   2.7851
 P4C  C9    C  CH2   0  -0.168   2.0316  -0.3252   1.9426
 P4C  O10   O  O2    0  -0.485   0.8580  -0.5158   1.1947
 P4C  C11   C  CH2   0  -0.169   0.9309  -1.6420   0.3577
 P4C  C12   C  CH2   0  -0.169  -0.3873  -1.8474  -0.3425
 P4C  O13   O  O2    0  -0.485  -0.6464  -0.7681  -1.2031
 P4C  C14   C  CH2   0  -0.169  -1.8474  -0.9205  -1.9158
 P4C  C15   C  CH2   0  -0.170  -2.0709   0.2792  -2.7993
 P4C  O16   O  O2    0  -0.485  -1.0751   0.3357  -3.7891
 P4C  C17   C  CH2   0  -0.171  -1.2255   1.4409  -4.6421
 P4C  C18   C  CH2   0  -0.174  -0.1049   1.4668  -5.6474
 P4C  O19   O  O2    0  -0.491  -0.1993   0.3454  -6.4940
 P4C  C20   C  CH2   0  -0.242   0.8028   0.3180  -7.4667
 P4C  C21   C  C1    0   0.149   0.6500  -0.9407  -8.2768
 P4C  O22   O  O     0  -0.380   1.2974  -1.1732  -9.2651
 P4C  HO1   H  HOH1  0   0.455   0.2774  -1.7725   9.2688
 P4C  H21A  H  HCH2  0   0.199  -0.8424  -1.9087   7.2257
 P4C  H22   H  HCH2  0   0.202  -1.8737  -1.3198   8.5289
 P4C  H31   H  HCH2  0   0.204  -2.1674   0.1005   6.6679
 P4C  H32   H  HCH2  0   0.201  -1.3475   1.0186   7.9332
 P4C  H51   H  HCH2  0   0.203  -1.2937   1.5516   4.9913
 P4C  H52   H  HCH2  0   0.206  -0.4469   2.5100   6.2071
 P4C  H61   H  HCH2  0   0.207   0.6627   2.7881   4.1214
 P4C  H62   H  HCH2  0   0.205   1.7395   1.9096   5.2089
 P4C  H81   H  HCH2  0   0.205   1.7402   1.7956   2.1442
 P4C  H82   H  HCH2  0   0.207   2.8770   1.0767   3.2867
 P4C  H91   H  HCH2  0   0.206   2.9061  -0.2089   1.2869
 P4C  H92   H  HCH2  0   0.204   2.2310  -1.1939   2.5870
 P4C  H111  H  HCH2  0   0.205   1.7384  -1.5313  -0.3803
 P4C  H112  H  HCH2  0   0.206   1.1503  -2.5511   0.9351
 P4C  H121  H  HCH2  0   0.207  -0.3336  -2.7938  -0.8988
 P4C  H122  H  HCH2  0   0.204  -1.1901  -1.9610   0.4006
 P4C  H141  H  HCH2  0   0.205  -1.8324  -1.8380  -2.5219
 P4C  H142  H  HCH2  0   0.207  -2.7058  -1.0042  -1.2348
 P4C  H151  H  HCH2  0   0.208  -3.0704   0.1936  -3.2478
 P4C  H152  H  HCH2  0   0.205  -2.0732   1.1955  -2.1916
 P4C  H171  H  HCH2  0   0.207  -2.1951   1.4131  -5.1603
 P4C  H172  H  HCH2  0   0.211  -1.1963   2.3840  -4.0785
 P4C  H181  H  HCH2  0   0.216  -0.1790   2.3996  -6.2222
 P4C  H182  H  HCH2  0   0.214   0.8658   1.4849  -5.1323
 P4C  H201  H  HCH2  0   0.249   0.7599   1.1879  -8.1382
 P4C  H202  H  HCH2  0   0.251   1.8105   0.3190  -7.0215
 P4C  H21   H  H     0   0.201  -0.0989  -1.6557  -7.8914

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
 P4C  O1   C2    single  1.409  0.020  1.409
 P4C  O1   HO1   single  0.850  0.020  0.980
 P4C  C2   C3    single  1.507  0.020  1.507
 P4C  C2   H21A  single  0.970  0.020  1.090
 P4C  C2   H22   single  0.970  0.020  1.090
 P4C  C3   O4    single  1.405  0.020  1.405
 P4C  C3   H31   single  0.970  0.020  1.090
 P4C  C3   H32   single  0.970  0.020  1.090
 P4C  O4   C5    single  1.404  0.020  1.404
 P4C  C5   C6    single  1.507  0.020  1.507
 P4C  C5   H51   single  0.970  0.020  1.090
 P4C  C5   H52   single  0.970  0.020  1.090
 P4C  C6   O7    single  1.405  0.020  1.405
 P4C  C6   H61   single  0.970  0.020  1.090
 P4C  C6   H62   single  0.970  0.020  1.090
 P4C  O7   C8    single  1.404  0.020  1.404
 P4C  C8   C9    single  1.507  0.020  1.507
 P4C  C8   H81   single  0.970  0.020  1.090
 P4C  C8   H82   single  0.970  0.020  1.090
 P4C  C9   O10   single  1.405  0.020  1.405
 P4C  C9   H91   single  0.970  0.020  1.090
 P4C  C9   H92   single  0.970  0.020  1.090
 P4C  O10  C11   single  1.405  0.020  1.405
 P4C  C11  C12   single  1.507  0.020  1.507
 P4C  C11  H111  single  0.970  0.020  1.090
 P4C  C11  H112  single  0.970  0.020  1.090
 P4C  C12  O13   single  1.404  0.020  1.404
 P4C  C12  H121  single  0.970  0.020  1.090
 P4C  C12  H122  single  0.970  0.020  1.090
 P4C  O13  C14   single  1.405  0.020  1.405
 P4C  C14  C15   single  1.507  0.020  1.507
 P4C  C14  H141  single  0.970  0.020  1.090
 P4C  C14  H142  single  0.970  0.020  1.090
 P4C  C15  O16   single  1.405  0.020  1.405
 P4C  C15  H151  single  0.970  0.020  1.090
 P4C  C15  H152  single  0.970  0.020  1.090
 P4C  O16  C17   single  1.404  0.020  1.404
 P4C  C17  C18   single  1.506  0.020  1.506
 P4C  C17  H171  single  0.970  0.020  1.090
 P4C  C17  H172  single  0.970  0.020  1.090
 P4C  C18  O19   single  1.408  0.020  1.408
 P4C  C18  H181  single  0.970  0.020  1.090
 P4C  C18  H182  single  0.970  0.020  1.090
 P4C  O19  C20   single  1.397  0.020  1.397
 P4C  C20  C21   single  1.505  0.020  1.505
 P4C  C20  H201  single  0.970  0.020  1.090
 P4C  C20  H202  single  0.970  0.020  1.090
 P4C  C21  O22   double  1.204  0.020  1.204
 P4C  C21  H21   single  0.930  0.020  1.080

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
 P4C  HO1   O1   C2    108.00  3.000
 P4C  H22   C2   H21A  106.86  3.000
 P4C  H22   C2   C3    107.25  3.000
 P4C  H21A  C2   C3    109.31  3.000
 P4C  H22   C2   O1    111.90  3.000
 P4C  H21A  C2   O1    111.81  3.000
 P4C  C3    C2   O1    109.57  3.000
 P4C  H32   C3   H31   106.76  3.000
 P4C  H32   C3   O4    110.99  3.000
 P4C  H31   C3   O4    110.99  3.000
 P4C  H32   C3   C2    109.85  3.000
 P4C  H31   C3   C2    108.16  3.000
 P4C  O4    C3   C2    110.00  3.000
 P4C  C5    O4   C3    112.74  3.000
 P4C  H52   C5   H51   106.72  3.000
 P4C  H52   C5   C6    108.05  3.000
 P4C  H51   C5   C6    109.88  3.000
 P4C  H52   C5   O4    111.32  3.000
 P4C  H51   C5   O4    110.99  3.000
 P4C  C6    C5   O4    109.79  3.000
 P4C  H62   C6   H61   106.75  3.000
 P4C  H62   C6   O7    110.83  3.000
 P4C  H61   C6   O7    111.31  3.000
 P4C  H62   C6   C5    110.11  3.000
 P4C  H61   C6   C5    108.02  3.000
 P4C  O7    C6   C5    109.75  3.000
 P4C  C8    O7   C6    112.76  3.000
 P4C  H82   C8   H81   106.75  3.000
 P4C  H82   C8   C9    107.72  3.000
 P4C  H81   C8   C9    110.17  3.000
 P4C  H82   C8   O7    111.17  3.000
 P4C  H81   C8   O7    111.07  3.000
 P4C  C9    C8   O7    109.86  3.000
 P4C  H92   C9   H91   106.79  3.000
 P4C  H92   C9   O10   110.87  3.000
 P4C  H91   C9   O10   111.19  3.000
 P4C  H92   C9   C8    109.80  3.000
 P4C  H91   C9   C8    108.02  3.000
 P4C  O10   C9   C8    110.08  3.000
 P4C  C11   O10  C9    112.49  3.000
 P4C  H112  C11  H111  106.82  3.000
 P4C  H112  C11  C12   107.82  3.000
 P4C  H111  C11  C12   110.14  3.000
 P4C  H112  C11  O10   111.12  3.000
 P4C  H111  C11  O10   110.93  3.000
 P4C  C12   C11  O10   109.92  3.000
 P4C  H122  C12  H121  106.78  3.000
 P4C  H122  C12  O13   111.03  3.000
 P4C  H121  C12  O13   111.13  3.000
 P4C  H122  C12  C11   109.80  3.000
 P4C  H121  C12  C11   108.05  3.000
 P4C  O13   C12  C11   109.96  3.000
 P4C  C14   O13  C12   112.66  3.000
 P4C  H142  C14  H141  106.78  3.000
 P4C  H142  C14  C15   107.95  3.000
 P4C  H141  C14  C15   110.07  3.000
 P4C  H142  C14  O13   111.20  3.000
 P4C  H141  C14  O13   111.00  3.000
 P4C  C15   C14  O13   109.75  3.000
 P4C  H152  C15  H151  106.77  3.000
 P4C  H152  C15  O16   110.93  3.000
 P4C  H151  C15  O16   111.12  3.000
 P4C  H152  C15  C14   109.87  3.000
 P4C  H151  C15  C14   108.19  3.000
 P4C  O16   C15  C14   109.88  3.000
 P4C  C17   O16  C15   112.56  3.000
 P4C  H172  C17  H171  106.66  3.000
 P4C  H172  C17  C18   107.93  3.000
 P4C  H171  C17  C18   110.00  3.000
 P4C  H172  C17  O16   111.16  3.000
 P4C  H171  C17  O16   111.15  3.000
 P4C  C18   C17  O16   109.84  3.000
 P4C  H182  C18  H181  106.91  3.000
 P4C  H182  C18  O19   110.74  3.000
 P4C  H181  C18  O19   110.93  3.000
 P4C  H182  C18  C17   110.16  3.000
 P4C  H181  C18  C17   108.29  3.000
 P4C  O19   C18  C17   109.74  3.000
 P4C  C20   O19  C18   112.72  3.000
 P4C  H202  C20  H201  106.36  3.000
 P4C  H202  C20  C21   108.14  3.000
 P4C  H201  C20  C21   109.21  3.000
 P4C  H202  C20  O19   112.01  3.000
 P4C  H201  C20  O19   112.44  3.000
 P4C  C21   C20  O19   108.57  3.000
 P4C  H21   C21  O22   121.72  3.000
 P4C  H21   C21  C20   114.98  3.000
 P4C  O22   C21  C20   123.29  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
 P4C  Var_01  O4   C3   C2   O1     65.20  30.0  3
 P4C  Var_02  C6   C5   O4   C3   -179.10  30.0  3
 P4C  Var_03  O7   C6   C5   O4     63.81  30.0  3
 P4C  Var_04  C9   C8   O7   C6    173.32  30.0  3
 P4C  Var_05  O10  C9   C8   O7     63.44  30.0  3
 P4C  Var_06  C12  C11  O10  C9    176.05  30.0  3
 P4C  Var_07  O13  C12  C11  O10    64.76  30.0  3
 P4C  Var_08  C15  C14  O13  C12   179.12  30.0  3
 P4C  Var_09  O16  C15  C14  O13    65.45  30.0  3
 P4C  Var_10  C18  C17  O16  C15   178.16  30.0  3
 P4C  Var_11  O19  C18  C17  O16    65.37  30.0  3
 P4C  Var_12  C21  C20  O19  C18   177.61  30.0  3
 P4C  Var_13  O22  C21  C20  O19   172.87  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 P4C  plan-1  C20  0.020
 P4C  plan-1  C21  0.020
 P4C  plan-1  O22  0.020
 P4C  plan-1  H21  0.020

