# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 17:48:49 2022
#   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
 P6G  P6G  3,6,9,12,15-pentaoxaheptadecane-1,17-diol  ligand  45  19  .  2020-10-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P6G
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
 P6G  O1    O  OH1   0  -0.672   7.5977  -0.5705  -0.3512
 P6G  C2    C  CH2   0  -0.185   6.7578  -1.3903   0.4289
 P6G  C3    C  CH2   0  -0.161   5.9095  -0.5331   1.3333
 P6G  O4    O  O2    0  -0.485   5.0379   0.2589   0.5663
 P6G  C5    C  CH2   0  -0.169   4.1648   1.0228   1.3571
 P6G  C6    C  CH2   0  -0.170   3.2893   1.8770   0.4768
 P6G  O7    O  O2    0  -0.485   2.4716   1.0593  -0.3212
 P6G  C8    C  CH2   0  -0.170   1.5778   1.7983  -1.1132
 P6G  C9    C  CH2   0  -0.169   0.7919   0.8703  -2.0032
 P6G  O10   O  O2    0  -0.485  -0.0051   0.0159  -1.2233
 P6G  C11   C  CH2   0  -0.169  -0.8069  -0.8322  -2.0053
 P6G  C12   C  CH2   0  -0.170  -1.5875  -1.7672  -1.1178
 P6G  O13   O  O2    0  -0.485  -2.4740  -1.0343  -0.3121
 P6G  C14   C  CH2   0  -0.170  -3.2817  -1.8584   0.4896
 P6G  C15   C  CH2   0  -0.169  -4.1575  -1.0115   1.3766
 P6G  O16   O  O2    0  -0.485  -5.0443  -0.2563   0.5925
 P6G  C17   C  CH2   0  -0.161  -5.9213   0.5230   1.3662
 P6G  C18   C  CH2   0  -0.185  -6.7938   1.3621   0.4679
 P6G  O19   O  OH1   0  -0.672  -7.6349   0.5245  -0.2919
 P6G  H1    H  HOH1  0   0.455   8.1230  -1.1388  -0.9213
 P6G  H21   H  HCH2  0   0.200   6.1038  -2.0141  -0.1940
 P6G  H22   H  HCH2  0   0.202   7.3303  -2.0722   1.0701
 P6G  H31   H  HCH2  0   0.203   5.3497  -1.1997   2.0042
 P6G  H32   H  HCH2  0   0.202   6.5511   0.0932   1.9709
 P6G  H51   H  HCH2  0   0.204   3.5408   0.3765   1.9918
 P6G  H52   H  HCH2  0   0.206   4.7193   1.6899   2.0320
 P6G  H61   H  HCH2  0   0.207   2.6870   2.5263   1.1274
 P6G  H62   H  HCH2  0   0.205   3.9103   2.5379  -0.1450
 P6G  H81   H  HCH2  0   0.205   0.8942   2.3904  -0.4877
 P6G  H82   H  HCH2  0   0.206   2.1130   2.5094  -1.7588
 P6G  H91   H  HCH2  0   0.207   0.1755   1.4866  -2.6725
 P6G  H92   H  HCH2  0   0.205   1.4763   0.2942  -2.6425
 P6G  H111  H  HCH2  0   0.205  -1.4946  -0.2509  -2.6363
 P6G  H112  H  HCH2  0   0.207  -0.1944  -1.4435  -2.6827
 P6G  H121  H  HCH2  0   0.207  -2.1284  -2.4719  -1.7652
 P6G  H122  H  HCH2  0   0.205  -0.8996  -2.3652  -0.5029
 P6G  H141  H  HCH2  0   0.205  -3.9028  -2.5219  -0.1297
 P6G  H142  H  HCH2  0   0.207  -2.6712  -2.5050   1.1351
 P6G  H151  H  HCH2  0   0.206  -4.7002  -1.6830   2.0568
 P6G  H152  H  HCH2  0   0.204  -3.5341  -0.3592   2.0054
 P6G  H171  H  HCH2  0   0.202  -6.5460  -0.1124   2.0111
 P6G  H172  H  HCH2  0   0.204  -5.3664   1.2004   2.0304
 P6G  H181  H  HCH2  0   0.202  -7.3653   2.0422   1.1118
 P6G  H182  H  HCH2  0   0.200  -6.1578   1.9891  -0.1704
 P6G  H19   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
 P6G  O1   C2    single  1.409  0.020  1.409
 P6G  O1   H1    single  0.850  0.020  0.980
 P6G  C2   C3    single  1.507  0.020  1.507
 P6G  C2   H21   single  0.970  0.020  1.090
 P6G  C2   H22   single  0.970  0.020  1.090
 P6G  C3   O4    single  1.405  0.020  1.405
 P6G  C3   H31   single  0.970  0.020  1.090
 P6G  C3   H32   single  0.970  0.020  1.090
 P6G  O4   C5    single  1.404  0.020  1.404
 P6G  C5   C6    single  1.507  0.020  1.507
 P6G  C5   H51   single  0.970  0.020  1.090
 P6G  C5   H52   single  0.970  0.020  1.090
 P6G  C6   O7    single  1.405  0.020  1.405
 P6G  C6   H61   single  0.970  0.020  1.090
 P6G  C6   H62   single  0.970  0.020  1.090
 P6G  O7   C8    single  1.404  0.020  1.404
 P6G  C8   C9    single  1.507  0.020  1.507
 P6G  C8   H81   single  0.970  0.020  1.090
 P6G  C8   H82   single  0.970  0.020  1.090
 P6G  C9   O10   single  1.405  0.020  1.405
 P6G  C9   H91   single  0.970  0.020  1.090
 P6G  C9   H92   single  0.970  0.020  1.090
 P6G  O10  C11   single  1.405  0.020  1.405
 P6G  C11  C12   single  1.507  0.020  1.507
 P6G  C11  H111  single  0.970  0.020  1.090
 P6G  C11  H112  single  0.970  0.020  1.090
 P6G  C12  O13   single  1.404  0.020  1.404
 P6G  C12  H121  single  0.970  0.020  1.090
 P6G  C12  H122  single  0.970  0.020  1.090
 P6G  O13  C14   single  1.405  0.020  1.405
 P6G  C14  C15   single  1.507  0.020  1.507
 P6G  C14  H141  single  0.970  0.020  1.090
 P6G  C14  H142  single  0.970  0.020  1.090
 P6G  C15  O16   single  1.404  0.020  1.404
 P6G  C15  H151  single  0.970  0.020  1.090
 P6G  C15  H152  single  0.970  0.020  1.090
 P6G  O16  C17   single  1.405  0.020  1.405
 P6G  C17  C18   single  1.507  0.020  1.507
 P6G  C17  H171  single  0.970  0.020  1.090
 P6G  C17  H172  single  0.970  0.020  1.090
 P6G  C18  O19   single  1.409  0.020  1.409
 P6G  C18  H181  single  0.970  0.020  1.090
 P6G  C18  H182  single  0.970  0.020  1.090
 P6G  O19  H19   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
 P6G  H1    O1   C2    108.07  3.000
 P6G  H22   C2   H21   106.81  3.000
 P6G  H22   C2   C3    107.25  3.000
 P6G  H21   C2   C3    109.17  3.000
 P6G  H22   C2   O1    111.97  3.000
 P6G  H21   C2   O1    111.81  3.000
 P6G  C3    C2   O1    109.68  3.000
 P6G  H32   C3   H31   106.77  3.000
 P6G  H32   C3   O4    110.92  3.000
 P6G  H31   C3   O4    111.04  3.000
 P6G  H32   C3   C2    110.07  3.000
 P6G  H31   C3   C2    107.94  3.000
 P6G  O4    C3   C2    110.00  3.000
 P6G  C5    O4   C3    112.64  3.000
 P6G  H52   C5   H51   106.76  3.000
 P6G  H52   C5   C6    107.93  3.000
 P6G  H51   C5   C6    109.91  3.000
 P6G  H52   C5   O4    111.24  3.000
 P6G  H51   C5   O4    110.99  3.000
 P6G  C6    C5   O4    109.92  3.000
 P6G  H62   C6   H61   106.81  3.000
 P6G  H62   C6   O7    110.93  3.000
 P6G  H61   C6   O7    111.17  3.000
 P6G  H62   C6   C5    110.05  3.000
 P6G  H61   C6   C5    107.91  3.000
 P6G  O7    C6   C5    109.88  3.000
 P6G  C8    O7   C6    112.61  3.000
 P6G  H82   C8   H81   106.76  3.000
 P6G  H82   C8   C9    107.78  3.000
 P6G  H81   C8   C9    110.08  3.000
 P6G  H82   C8   O7    111.21  3.000
 P6G  H81   C8   O7    110.99  3.000
 P6G  C9    C8   O7    109.93  3.000
 P6G  H92   C9   H91   106.79  3.000
 P6G  H92   C9   O10   110.93  3.000
 P6G  H91   C9   O10   111.16  3.000
 P6G  H92   C9   C8    109.96  3.000
 P6G  H91   C9   C8    107.87  3.000
 P6G  O10   C9   C8    110.03  3.000
 P6G  C11   O10  C9    112.46  3.000
 P6G  H112  C11  H111  106.79  3.000
 P6G  H112  C11  C12   107.85  3.000
 P6G  H111  C11  C12   110.00  3.000
 P6G  H112  C11  O10   111.15  3.000
 P6G  H111  C11  O10   110.93  3.000
 P6G  C12   C11  O10   110.02  3.000
 P6G  H122  C12  H121  106.77  3.000
 P6G  H122  C12  O13   110.97  3.000
 P6G  H121  C12  O13   111.22  3.000
 P6G  H122  C12  C11   110.04  3.000
 P6G  H121  C12  C11   107.80  3.000
 P6G  O13   C12  C11   109.94  3.000
 P6G  C14   O13  C12   112.59  3.000
 P6G  H142  C14  H141  106.83  3.000
 P6G  H142  C14  C15   107.93  3.000
 P6G  H141  C14  C15   110.02  3.000
 P6G  H142  C14  O13   111.16  3.000
 P6G  H141  C14  O13   110.92  3.000
 P6G  C15   C14  O13   109.90  3.000
 P6G  H152  C15  H151  106.76  3.000
 P6G  H152  C15  O16   110.99  3.000
 P6G  H151  C15  O16   111.24  3.000
 P6G  H152  C15  C14   109.91  3.000
 P6G  H151  C15  C14   107.93  3.000
 P6G  O16   C15  C14   109.91  3.000
 P6G  C17   O16  C15   112.64  3.000
 P6G  H172  C17  H171  106.76  3.000
 P6G  H172  C17  C18   108.02  3.000
 P6G  H171  C17  C18   110.01  3.000
 P6G  H172  C17  O16   111.07  3.000
 P6G  H171  C17  O16   110.91  3.000
 P6G  C18   C17  O16   109.99  3.000
 P6G  H182  C18  H181  106.80  3.000
 P6G  H182  C18  O19   111.82  3.000
 P6G  H181  C18  O19   111.96  3.000
 P6G  H182  C18  C17   109.21  3.000
 P6G  H181  C18  C17   107.27  3.000
 P6G  O19   C18  C17   109.62  3.000
 P6G  H19   O19  C18   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
 P6G  Var_01  O4   C3   C2   O1    64.89  30.0  3
 P6G  Var_02  C6   C5   O4   C3   178.29  30.0  3
 P6G  Var_03  O7   C6   C5   O4    63.79  30.0  3
 P6G  Var_04  C9   C8   O7   C6   176.56  30.0  3
 P6G  Var_05  O10  C9   C8   O7    63.88  30.0  3
 P6G  Var_06  C12  C11  O10  C9   177.31  30.0  3
 P6G  Var_07  O13  C12  C11  O10   63.73  30.0  3
 P6G  Var_08  C15  C14  O13  C12  177.16  30.0  3
 P6G  Var_09  O16  C15  C14  O13   64.04  30.0  3
 P6G  Var_10  C18  C17  O16  C15  176.99  30.0  3
 P6G  Var_11  O19  C18  C17  O16   65.38  30.0  3

