# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:08:02 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCCOCCCOCCO
#
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
 P03  P03  2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol  ligand  37  15  .  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_P03
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
 P03  C1    C  CH2   0  -0.185  -7.1262  -0.5084  -0.3140
 P03  O1    O  OH1   0  -0.672  -7.1832  -1.1935   0.9163
 P03  C2    C  CH2   0  -0.162  -5.9998   0.4925  -0.2833
 P03  O2    O  O2    0  -0.488  -4.7658  -0.1743  -0.1886
 P03  C3    C  CH2   0  -0.127  -3.6733   0.7101  -0.1661
 P03  O3    O  O2    0  -0.490  -0.0102   0.0581   0.0194
 P03  C4    C  CH2   0  -0.508  -2.3864  -0.0879  -0.0796
 P03  O4    O  O2    0  -0.488   4.7457  -0.1572   0.2339
 P03  C5    C  CH2   0  -0.130  -1.1821   0.8333  -0.0406
 P03  O5    O  OH1   0  -0.672   7.1737  -1.1537  -0.8717
 P03  C6    C  CH2   0  -0.130   1.1583   0.8375   0.0906
 P03  C7    C  CH2   0  -0.508   2.3664  -0.0790   0.1223
 P03  C8    C  CH2   0  -0.127   3.6496   0.7230   0.2231
 P03  C9    C  CH2   0  -0.162   5.9769   0.5129   0.3410
 P03  C10   C  CH2   0  -0.185   7.1069  -0.4840   0.3665
 P03  H1    H  HCH2  0   0.199  -6.9787  -1.1958  -1.1575
 P03  H1A   H  HCH2  0   0.203  -8.0506   0.0470  -0.5154
 P03  HO1   H  HOH1  0   0.455  -7.9511  -1.7711   0.9005
 P03  H2    H  HCH2  0   0.203  -6.0516   1.0958  -1.2006
 P03  H2A   H  HCH2  0   0.202  -6.1372   1.1856   0.5597
 P03  H3    H  HCH2  0   0.196  -3.6657   1.3379  -1.0698
 P03  H3A   H  HCH2  0   0.197  -3.7499   1.3956   0.6910
 P03  H4    H  HCH2  0   0.234  -2.4001  -0.7108   0.8191
 P03  H4A   H  HCH2  0   0.234  -2.3100  -0.7545  -0.9430
 P03  H5    H  HCH2  0   0.197  -1.2491   1.5010   0.8309
 P03  H5A   H  HCH2  0   0.197  -1.1720   1.4794  -0.9309
 P03  HO5   H  HOH1  0   0.455   7.9251  -1.7524  -0.8465
 P03  H6    H  HCH2  0   0.197   1.2244   1.5153  -0.7732
 P03  H6A   H  HCH2  0   0.197   1.1432   1.4734   0.9883
 P03  H7    H  HCH2  0   0.234   2.2896  -0.7566   0.9771
 P03  H7A   H  HCH2  0   0.234   2.3858  -0.6904  -0.7842
 P03  H8    H  HCH2  0   0.196   3.6380   1.3367   1.1364
 P03  H8A   H  HCH2  0   0.197   3.7250   1.4220  -0.6231
 P03  H9    H  HCH2  0   0.202   6.1149   1.2145  -0.4950
 P03  H9A   H  HCH2  0   0.203   6.0228   1.1079   1.2640
 P03  H10   H  HCH2  0   0.199   6.9565  -1.1820   1.2006
 P03  H10A  H  HCH2  0   0.203   8.0279   0.0730   0.5798

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
 P03  C1   O1    single  1.409  0.020  1.409
 P03  C1   C2    single  1.507  0.020  1.507
 P03  C2   O2    single  1.406  0.020  1.406
 P03  O2   C3    single  1.406  0.020  1.406
 P03  C3   C4    single  1.517  0.020  1.517
 P03  O3   C5    single  1.406  0.020  1.406
 P03  O3   C6    single  1.406  0.020  1.406
 P03  C4   C5    single  1.517  0.020  1.517
 P03  O4   C8    single  1.406  0.020  1.406
 P03  O4   C9    single  1.406  0.020  1.406
 P03  O5   C10   single  1.409  0.020  1.409
 P03  C6   C7    single  1.517  0.020  1.517
 P03  C7   C8    single  1.517  0.020  1.517
 P03  C9   C10   single  1.507  0.020  1.507
 P03  C1   H1    single  0.970  0.020  1.090
 P03  C1   H1A   single  0.970  0.020  1.090
 P03  O1   HO1   single  0.850  0.020  0.980
 P03  C2   H2    single  0.970  0.020  1.090
 P03  C2   H2A   single  0.970  0.020  1.090
 P03  C3   H3    single  0.970  0.020  1.090
 P03  C3   H3A   single  0.970  0.020  1.090
 P03  C4   H4    single  0.970  0.020  1.090
 P03  C4   H4A   single  0.970  0.020  1.090
 P03  C5   H5    single  0.970  0.020  1.090
 P03  C5   H5A   single  0.970  0.020  1.090
 P03  O5   HO5   single  0.850  0.020  0.980
 P03  C6   H6    single  0.970  0.020  1.090
 P03  C6   H6A   single  0.970  0.020  1.090
 P03  C7   H7    single  0.970  0.020  1.090
 P03  C7   H7A   single  0.970  0.020  1.090
 P03  C8   H8    single  0.970  0.020  1.090
 P03  C8   H8A   single  0.970  0.020  1.090
 P03  C9   H9    single  0.970  0.020  1.090
 P03  C9   H9A   single  0.970  0.020  1.090
 P03  C10  H10   single  0.970  0.020  1.090
 P03  C10  H10A  single  0.970  0.020  1.090

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
 P03  H1A   C1   H1   106.81  3.000
 P03  H1A   C1   C2   107.30  3.000
 P03  H1    C1   C2   109.33  3.000
 P03  H1A   C1   O1   111.86  3.000
 P03  H1    C1   O1   111.82  3.000
 P03  C2    C1   O1   109.59  3.000
 P03  HO1   O1   C1   108.07  3.000
 P03  H2A   C2   H2   106.73  3.000
 P03  H2A   C2   O2   110.91  3.000
 P03  H2    C2   O2   110.97  3.000
 P03  H2A   C2   C1   109.92  3.000
 P03  H2    C2   C1   108.20  3.000
 P03  O2    C2   C1   110.03  3.000
 P03  C3    O2   C2   112.64  3.000
 P03  H3A   C3   H3   106.54  3.000
 P03  H3A   C3   C4   110.03  3.000
 P03  H3    C3   C4   109.95  3.000
 P03  H3A   C3   O2   110.51  3.000
 P03  H3    C3   O2   110.56  3.000
 P03  C4    C3   O2   109.23  3.000
 P03  C6    O3   C5   112.89  3.000
 P03  H4A   C4   H4   107.61  3.000
 P03  H4A   C4   C5   109.57  3.000
 P03  H4    C4   C5   109.56  3.000
 P03  H4A   C4   C3   109.57  3.000
 P03  H4    C4   C3   109.63  3.000
 P03  C5    C4   C3   110.83  3.000
 P03  C9    O4   C8   112.64  3.000
 P03  H5A   C5   H5   106.58  3.000
 P03  H5A   C5   C4   110.07  3.000
 P03  H5    C5   C4   109.92  3.000
 P03  H5A   C5   O3   110.53  3.000
 P03  H5    C5   O3   110.58  3.000
 P03  C4    C5   O3   109.15  3.000
 P03  HO5   O5   C10  108.06  3.000
 P03  H6A   C6   H6   106.59  3.000
 P03  H6A   C6   C7   110.06  3.000
 P03  H6    C6   C7   109.93  3.000
 P03  H6A   C6   O3   110.50  3.000
 P03  H6    C6   O3   110.59  3.000
 P03  C7    C6   O3   109.14  3.000
 P03  H7A   C7   H7   107.62  3.000
 P03  H7A   C7   C8   109.62  3.000
 P03  H7    C7   C8   109.58  3.000
 P03  H7A   C7   C6   109.55  3.000
 P03  H7    C7   C6   109.57  3.000
 P03  C8    C7   C6   110.84  3.000
 P03  H8A   C8   H8   106.55  3.000
 P03  H8A   C8   C7   110.05  3.000
 P03  H8    C8   C7   109.95  3.000
 P03  H8A   C8   O4   110.50  3.000
 P03  H8    C8   O4   110.55  3.000
 P03  C7    C8   O4   109.21  3.000
 P03  H9A   C9   H9   106.71  3.000
 P03  H9A   C9   C10  108.21  3.000
 P03  H9    C9   C10  109.92  3.000
 P03  H9A   C9   O4   111.01  3.000
 P03  H9    C9   O4   110.86  3.000
 P03  C10   C9   O4   110.04  3.000
 P03  H10A  C10  H10  106.86  3.000
 P03  H10A  C10  C9   107.27  3.000
 P03  H10   C10  C9   109.31  3.000
 P03  H10A  C10  O5   111.85  3.000
 P03  H10   C10  O5   111.83  3.000
 P03  C9    C10  O5   109.57  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
 P03  Var_01  O2   C2   C1  O1    65.39  30.0  3
 P03  Var_02  C4   C3   O2  C2  -179.34  30.0  3
 P03  Var_03  C5   C4   C3  O2  -179.50  30.0  3
 P03  Var_04  O3   C5   C4  C3  -179.14  30.0  3
 P03  Var_05  C8   C7   C6  O3  -179.03  30.0  3
 P03  Var_06  C6   C7   C8  O4  -179.30  30.0  1
 P03  Var_07  O5   C10  C9  O4    65.53  30.0  3
 P03  Var_08  C7   C6   O3  C5  -178.83  30.0  3
 P03  Var_09  C10  C9   O4  C8   179.21  30.0  3

