# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:51:23 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 8-[(hydroxymethyl)amino]octan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCNCO
#
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
 HHO  HHO  8-[(hydroxymethyl)amino]octan-1-ol  ligand  33  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HHO
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
 HHO  N    N  NH1   0  -0.612   0.6064   0.1526  -4.4286
 HHO  C    C  CH2   0  -0.045   0.1984  -0.4211  -5.6614
 HHO  O    O  OH1   0  -0.685  -1.1002   0.0029  -6.0480
 HHO  C1   C  CH2   0  -0.253  -0.2135  -0.1596  -3.2702
 HHO  C2   C  CH2   0  -0.430   0.5253   0.1593  -1.9784
 HHO  C3   C  CH2   0  -0.418  -0.3169  -0.0959  -0.7350
 HHO  C4   C  CH2   0  -0.410   0.4522   0.1364   0.5595
 HHO  C5   C  CH2   0  -0.409  -0.3856  -0.0911   1.8113
 HHO  C6   C  CH2   0  -0.423   0.4014   0.1202   3.0984
 HHO  C7   C  CH2   0  -0.453  -0.4300  -0.1046   4.3551
 HHO  C8   C  CH2   0  -0.137   0.3811   0.1168   5.6162
 HHO  O8   O  OH1   0  -0.676  -0.4350  -0.1146   6.7459
 HHO  HN   H  HNH1  0   0.345   0.7301   1.1534  -4.5170
 HHO  H1   H  HCH2  0   0.204   0.9354  -0.1419  -6.4239
 HHO  H2   H  HCH2  0   0.194   0.2261  -1.5131  -5.5569
 HHO  HO   H  HOH1  0   0.448  -1.3539  -0.4890  -6.8351
 HHO  H11  H  HCH2  0   0.211  -0.4389  -1.2306  -3.2970
 HHO  H12  H  HCH2  0   0.197  -1.1814   0.3595  -3.2738
 HHO  H21  H  HCH2  0   0.211   0.8433   1.2077  -1.9888
 HHO  H22  H  HCH2  0   0.211   1.4396  -0.4404  -1.9387
 HHO  H31  H  HCH2  0   0.208  -0.6936  -1.1244  -0.7510
 HHO  H32  H  HCH2  0   0.209  -1.2003   0.5514  -0.7535
 HHO  H41  H  HCH2  0   0.208   0.8473   1.1582   0.5691
 HHO  H42  H  HCH2  0   0.207   1.3245  -0.5259   0.5829
 HHO  H51  H  HCH2  0   0.208  -0.7934  -1.1078   1.7976
 HHO  H52  H  HCH2  0   0.208  -1.2493   0.5827   1.7985
 HHO  H61  H  HCH2  0   0.211   0.8112   1.1359   3.1077
 HHO  H62  H  HCH2  0   0.211   1.2642  -0.5548   3.1068
 HHO  H71  H  HCH2  0   0.217  -0.8293  -1.1241   4.3535
 HHO  H72  H  HCH2  0   0.217  -1.2906   0.5721   4.3527
 HHO  H81  H  HCH2  0   0.186   0.7777   1.1415   5.6141
 HHO  H82  H  HCH2  0   0.186   1.2500  -0.5553   5.6091
 HHO  HO8  H  HOH1  0   0.451   0.1016   0.0161   7.5326

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
 HHO  N   C    single  1.420  0.020  1.420
 HHO  N   C1   single  1.453  0.020  1.453
 HHO  N   HN   single  0.890  0.020  1.040
 HHO  C   O    single  1.420  0.020  1.420
 HHO  C   H1   single  0.970  0.020  1.090
 HHO  C   H2   single  0.970  0.020  1.090
 HHO  O   HO   single  0.850  0.020  0.980
 HHO  C1  C2   single  1.522  0.020  1.522
 HHO  C1  H11  single  0.970  0.020  1.090
 HHO  C1  H12  single  0.970  0.020  1.090
 HHO  C2  C3   single  1.523  0.020  1.523
 HHO  C2  H21  single  0.970  0.020  1.090
 HHO  C2  H22  single  0.970  0.020  1.090
 HHO  C3  C4   single  1.524  0.020  1.524
 HHO  C3  H31  single  0.970  0.020  1.090
 HHO  C3  H32  single  0.970  0.020  1.090
 HHO  C4  C5   single  1.523  0.020  1.523
 HHO  C4  H41  single  0.970  0.020  1.090
 HHO  C4  H42  single  0.970  0.020  1.090
 HHO  C5  C6   single  1.523  0.020  1.523
 HHO  C5  H51  single  0.970  0.020  1.090
 HHO  C5  H52  single  0.970  0.020  1.090
 HHO  C6  C7   single  1.523  0.020  1.523
 HHO  C6  H61  single  0.970  0.020  1.090
 HHO  C6  H62  single  0.970  0.020  1.090
 HHO  C7  C8   single  1.516  0.020  1.516
 HHO  C7  H71  single  0.970  0.020  1.090
 HHO  C7  H72  single  0.970  0.020  1.090
 HHO  C8  O8   single  1.413  0.020  1.413
 HHO  C8  H81  single  0.970  0.020  1.090
 HHO  C8  H82  single  0.970  0.020  1.090
 HHO  O8  HO8  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
 HHO  HN   N   C1   110.55  3.000
 HHO  HN   N   C    111.02  3.000
 HHO  C1   N   C    116.31  3.000
 HHO  H2   C   H1   107.61  3.000
 HHO  H2   C   O    110.26  3.000
 HHO  H1   C   O    110.45  3.000
 HHO  H2   C   N    108.19  3.000
 HHO  H1   C   N    107.92  3.000
 HHO  O    C   N    112.25  3.000
 HHO  HO   O   C    108.13  3.000
 HHO  H12  C1  H11  106.31  3.000
 HHO  H12  C1  C2   109.36  3.000
 HHO  H11  C1  C2   109.01  3.000
 HHO  H12  C1  N    113.15  3.000
 HHO  H11  C1  N    107.87  3.000
 HHO  C2   C1  N    110.96  3.000
 HHO  H22  C2  H21  106.39  3.000
 HHO  H22  C2  C3   109.91  3.000
 HHO  H21  C2  C3   109.18  3.000
 HHO  H22  C2  C1   108.76  3.000
 HHO  H21  C2  C1   109.48  3.000
 HHO  C3   C2  C1   112.92  3.000
 HHO  H32  C3  H31  106.09  3.000
 HHO  H32  C3  C4   109.35  3.000
 HHO  H31  C3  C4   109.22  3.000
 HHO  H32  C3  C2   109.46  3.000
 HHO  H31  C3  C2   109.60  3.000
 HHO  C4   C3  C2   112.89  3.000
 HHO  H42  C4  H41  106.05  3.000
 HHO  H42  C4  C5   109.28  3.000
 HHO  H41  C4  C5   109.30  3.000
 HHO  H42  C4  C3   109.14  3.000
 HHO  H41  C4  C3   109.37  3.000
 HHO  C5   C4  C3   113.44  3.000
 HHO  H52  C5  H51  106.09  3.000
 HHO  H52  C5  C6   109.39  3.000
 HHO  H51  C5  C6   109.37  3.000
 HHO  H52  C5  C4   109.40  3.000
 HHO  H51  C5  C4   109.45  3.000
 HHO  C6   C5  C4   112.92  3.000
 HHO  H62  C6  H61  106.06  3.000
 HHO  H62  C6  C7   109.42  3.000
 HHO  H61  C6  C7   109.52  3.000
 HHO  H62  C6  C5   109.14  3.000
 HHO  H61  C6  C5   109.21  3.000
 HHO  C7   C6  C5   113.24  3.000
 HHO  H72  C7  H71  106.78  3.000
 HHO  H72  C7  C8   109.40  3.000
 HHO  H71  C7  C8   109.42  3.000
 HHO  H72  C7  C6   109.63  3.000
 HHO  H71  C7  C6   109.59  3.000
 HHO  C8   C7  C6   111.88  3.000
 HHO  H82  C8  H81  106.56  3.000
 HHO  H82  C8  O8   111.22  3.000
 HHO  H81  C8  O8   111.27  3.000
 HHO  H82  C8  C7   109.18  3.000
 HHO  H81  C8  C7   109.14  3.000
 HHO  O8   C8  C7   109.41  3.000
 HHO  HO8  O8  C8   108.04  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
 HHO  Var_01  C3  C2  C1  N    177.55  30.0  3
 HHO  Var_02  C2  C1  N   C    163.53  30.0  3
 HHO  Var_03  C1  N   C   O     60.96  30.0  1
 HHO  Var_04  C4  C3  C2  C1   176.25  30.0  3
 HHO  Var_05  C5  C4  C3  C2   178.96  30.0  3
 HHO  Var_06  C6  C5  C4  C3   178.97  30.0  3
 HHO  Var_07  C7  C6  C5  C4   179.96  30.0  3
 HHO  Var_08  C8  C7  C6  C5  -179.85  30.0  3
 HHO  Var_09  O8  C8  C7  C6  -179.56  30.0  3

