# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:38:19 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 3,6,9,12,15-pentaoxaheptadecane-1,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCO
#
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
 P2K  P2K  3,6,9,12,15-pentaoxaheptadecane-1,17-diol  ligand  45  19  .  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_P2K
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
 P2K  O7    O  OH1   0  -0.672   7.5977  -0.5705  -0.3512
 P2K  C8    C  CH2   0  -0.185   6.7578  -1.3903   0.4289
 P2K  C9    C  CH2   0  -0.161   5.9095  -0.5331   1.3333
 P2K  O10   O  O2    0  -0.485   5.0379   0.2589   0.5663
 P2K  C11   C  CH2   0  -0.169   4.1648   1.0228   1.3571
 P2K  C12   C  CH2   0  -0.170   3.2893   1.8770   0.4768
 P2K  O13   O  O2    0  -0.485   2.4716   1.0593  -0.3212
 P2K  C14   C  CH2   0  -0.170   1.5778   1.7983  -1.1132
 P2K  C15   C  CH2   0  -0.169   0.7919   0.8703  -2.0032
 P2K  O16   O  O2    0  -0.485  -0.0051   0.0159  -1.2233
 P2K  C17   C  CH2   0  -0.169  -0.8069  -0.8322  -2.0053
 P2K  C18   C  CH2   0  -0.170  -1.5875  -1.7672  -1.1178
 P2K  O19   O  O2    0  -0.485  -2.4740  -1.0343  -0.3121
 P2K  C20   C  CH2   0  -0.170  -3.2817  -1.8584   0.4896
 P2K  C21   C  CH2   0  -0.169  -4.1575  -1.0115   1.3766
 P2K  O22   O  O2    0  -0.485  -5.0443  -0.2563   0.5925
 P2K  C23   C  CH2   0  -0.161  -5.9213   0.5230   1.3662
 P2K  C24   C  CH2   0  -0.185  -6.7938   1.3621   0.4679
 P2K  O25   O  OH1   0  -0.672  -7.6349   0.5245  -0.2919
 P2K  HO7   H  HOH1  0   0.455   8.1230  -1.1388  -0.9213
 P2K  H81   H  HCH2  0   0.200   6.1038  -2.0141  -0.1940
 P2K  H82   H  HCH2  0   0.202   7.3303  -2.0722   1.0701
 P2K  H91   H  HCH2  0   0.203   5.3497  -1.1997   2.0042
 P2K  H92   H  HCH2  0   0.202   6.5511   0.0932   1.9709
 P2K  H111  H  HCH2  0   0.204   3.5408   0.3765   1.9918
 P2K  H112  H  HCH2  0   0.206   4.7193   1.6899   2.0320
 P2K  H121  H  HCH2  0   0.207   2.6870   2.5263   1.1274
 P2K  H122  H  HCH2  0   0.205   3.9103   2.5379  -0.1450
 P2K  H141  H  HCH2  0   0.205   0.8942   2.3904  -0.4877
 P2K  H142  H  HCH2  0   0.206   2.1130   2.5094  -1.7588
 P2K  H151  H  HCH2  0   0.207   0.1755   1.4866  -2.6725
 P2K  H152  H  HCH2  0   0.205   1.4763   0.2942  -2.6425
 P2K  H171  H  HCH2  0   0.205  -1.4946  -0.2509  -2.6363
 P2K  H172  H  HCH2  0   0.207  -0.1944  -1.4435  -2.6827
 P2K  H181  H  HCH2  0   0.207  -2.1284  -2.4719  -1.7652
 P2K  H182  H  HCH2  0   0.205  -0.8996  -2.3652  -0.5029
 P2K  H201  H  HCH2  0   0.205  -3.9028  -2.5219  -0.1297
 P2K  H202  H  HCH2  0   0.207  -2.6712  -2.5050   1.1351
 P2K  H211  H  HCH2  0   0.206  -4.7002  -1.6830   2.0568
 P2K  H212  H  HCH2  0   0.204  -3.5341  -0.3592   2.0054
 P2K  H231  H  HCH2  0   0.202  -6.5460  -0.1124   2.0111
 P2K  H232  H  HCH2  0   0.204  -5.3664   1.2004   2.0304
 P2K  H241  H  HCH2  0   0.202  -7.3653   2.0422   1.1118
 P2K  H242  H  HCH2  0   0.200  -6.1578   1.9891  -0.1704
 P2K  HO25  H  HOH1  0   0.455  -8.1804   1.0806  -0.8548

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
 P2K  O7   C8    single  1.409  0.020  1.409
 P2K  O7   HO7   single  0.850  0.020  0.980
 P2K  C8   C9    single  1.507  0.020  1.507
 P2K  C8   H81   single  0.970  0.020  1.090
 P2K  C8   H82   single  0.970  0.020  1.090
 P2K  C9   O10   single  1.405  0.020  1.405
 P2K  C9   H91   single  0.970  0.020  1.090
 P2K  C9   H92   single  0.970  0.020  1.090
 P2K  O10  C11   single  1.404  0.020  1.404
 P2K  C11  C12   single  1.507  0.020  1.507
 P2K  C11  H111  single  0.970  0.020  1.090
 P2K  C11  H112  single  0.970  0.020  1.090
 P2K  C12  O13   single  1.405  0.020  1.405
 P2K  C12  H121  single  0.970  0.020  1.090
 P2K  C12  H122  single  0.970  0.020  1.090
 P2K  O13  C14   single  1.404  0.020  1.404
 P2K  C14  C15   single  1.507  0.020  1.507
 P2K  C14  H141  single  0.970  0.020  1.090
 P2K  C14  H142  single  0.970  0.020  1.090
 P2K  C15  O16   single  1.405  0.020  1.405
 P2K  C15  H151  single  0.970  0.020  1.090
 P2K  C15  H152  single  0.970  0.020  1.090
 P2K  O16  C17   single  1.405  0.020  1.405
 P2K  C17  C18   single  1.507  0.020  1.507
 P2K  C17  H171  single  0.970  0.020  1.090
 P2K  C17  H172  single  0.970  0.020  1.090
 P2K  C18  O19   single  1.404  0.020  1.404
 P2K  C18  H181  single  0.970  0.020  1.090
 P2K  C18  H182  single  0.970  0.020  1.090
 P2K  O19  C20   single  1.405  0.020  1.405
 P2K  C20  C21   single  1.507  0.020  1.507
 P2K  C20  H201  single  0.970  0.020  1.090
 P2K  C20  H202  single  0.970  0.020  1.090
 P2K  C21  O22   single  1.404  0.020  1.404
 P2K  C21  H211  single  0.970  0.020  1.090
 P2K  C21  H212  single  0.970  0.020  1.090
 P2K  O22  C23   single  1.405  0.020  1.405
 P2K  C23  C24   single  1.507  0.020  1.507
 P2K  C23  H231  single  0.970  0.020  1.090
 P2K  C23  H232  single  0.970  0.020  1.090
 P2K  C24  O25   single  1.409  0.020  1.409
 P2K  C24  H241  single  0.970  0.020  1.090
 P2K  C24  H242  single  0.970  0.020  1.090
 P2K  O25  HO25  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
 P2K  HO7   O7   C8    108.07  3.000
 P2K  H82   C8   H81   106.81  3.000
 P2K  H82   C8   C9    107.25  3.000
 P2K  H81   C8   C9    109.17  3.000
 P2K  H82   C8   O7    111.97  3.000
 P2K  H81   C8   O7    111.81  3.000
 P2K  C9    C8   O7    109.68  3.000
 P2K  H92   C9   H91   106.77  3.000
 P2K  H92   C9   O10   110.92  3.000
 P2K  H91   C9   O10   111.04  3.000
 P2K  H92   C9   C8    110.07  3.000
 P2K  H91   C9   C8    107.94  3.000
 P2K  O10   C9   C8    110.00  3.000
 P2K  C11   O10  C9    112.64  3.000
 P2K  H112  C11  H111  106.76  3.000
 P2K  H112  C11  C12   107.93  3.000
 P2K  H111  C11  C12   109.91  3.000
 P2K  H112  C11  O10   111.24  3.000
 P2K  H111  C11  O10   110.99  3.000
 P2K  C12   C11  O10   109.92  3.000
 P2K  H122  C12  H121  106.81  3.000
 P2K  H122  C12  O13   110.93  3.000
 P2K  H121  C12  O13   111.17  3.000
 P2K  H122  C12  C11   110.05  3.000
 P2K  H121  C12  C11   107.91  3.000
 P2K  O13   C12  C11   109.88  3.000
 P2K  C14   O13  C12   112.61  3.000
 P2K  H142  C14  H141  106.76  3.000
 P2K  H142  C14  C15   107.78  3.000
 P2K  H141  C14  C15   110.08  3.000
 P2K  H142  C14  O13   111.21  3.000
 P2K  H141  C14  O13   110.99  3.000
 P2K  C15   C14  O13   109.93  3.000
 P2K  H152  C15  H151  106.79  3.000
 P2K  H152  C15  O16   110.93  3.000
 P2K  H151  C15  O16   111.16  3.000
 P2K  H152  C15  C14   109.96  3.000
 P2K  H151  C15  C14   107.87  3.000
 P2K  O16   C15  C14   110.03  3.000
 P2K  C17   O16  C15   112.46  3.000
 P2K  H172  C17  H171  106.79  3.000
 P2K  H172  C17  C18   107.85  3.000
 P2K  H171  C17  C18   110.00  3.000
 P2K  H172  C17  O16   111.15  3.000
 P2K  H171  C17  O16   110.93  3.000
 P2K  C18   C17  O16   110.02  3.000
 P2K  H182  C18  H181  106.77  3.000
 P2K  H182  C18  O19   110.97  3.000
 P2K  H181  C18  O19   111.22  3.000
 P2K  H182  C18  C17   110.04  3.000
 P2K  H181  C18  C17   107.80  3.000
 P2K  O19   C18  C17   109.94  3.000
 P2K  C20   O19  C18   112.59  3.000
 P2K  H202  C20  H201  106.83  3.000
 P2K  H202  C20  C21   107.93  3.000
 P2K  H201  C20  C21   110.02  3.000
 P2K  H202  C20  O19   111.16  3.000
 P2K  H201  C20  O19   110.92  3.000
 P2K  C21   C20  O19   109.90  3.000
 P2K  H212  C21  H211  106.76  3.000
 P2K  H212  C21  O22   110.99  3.000
 P2K  H211  C21  O22   111.24  3.000
 P2K  H212  C21  C20   109.91  3.000
 P2K  H211  C21  C20   107.93  3.000
 P2K  O22   C21  C20   109.91  3.000
 P2K  C23   O22  C21   112.64  3.000
 P2K  H232  C23  H231  106.76  3.000
 P2K  H232  C23  C24   108.02  3.000
 P2K  H231  C23  C24   110.01  3.000
 P2K  H232  C23  O22   111.07  3.000
 P2K  H231  C23  O22   110.91  3.000
 P2K  C24   C23  O22   109.99  3.000
 P2K  H242  C24  H241  106.80  3.000
 P2K  H242  C24  O25   111.82  3.000
 P2K  H241  C24  O25   111.96  3.000
 P2K  H242  C24  C23   109.21  3.000
 P2K  H241  C24  C23   107.27  3.000
 P2K  O25   C24  C23   109.62  3.000
 P2K  HO25  O25  C24   108.09  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
 P2K  Var_01  O10  C9   C8   O7    64.89  30.0  3
 P2K  Var_02  C12  C11  O10  C9   178.29  30.0  3
 P2K  Var_03  O13  C12  C11  O10   63.79  30.0  3
 P2K  Var_04  C15  C14  O13  C12  176.56  30.0  3
 P2K  Var_05  O16  C15  C14  O13   63.88  30.0  3
 P2K  Var_06  C18  C17  O16  C15  177.31  30.0  3
 P2K  Var_07  O19  C18  C17  O16   63.73  30.0  3
 P2K  Var_08  C21  C20  O19  C18  177.16  30.0  3
 P2K  Var_09  O22  C21  C20  O19   64.04  30.0  3
 P2K  Var_10  C24  C23  O22  C21  176.99  30.0  3
 P2K  Var_11  O25  C24  C23  O22   65.38  30.0  3

