# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 10:30:30 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-aminohexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCO
#
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
 6AH  6AH  '6-aminohexan-1-ol        '  ligand  23  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6AH
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
 6AH  O    O  OH1   0  -0.676   4.2670  -0.3128  -0.0308
 6AH  C1   C  CH2   0  -0.137   3.1121   0.4982   0.0281
 6AH  C2   C  CH2   0  -0.453   1.8791  -0.3834   0.0019
 6AH  C3   C  CH2   0  -0.423   0.5938   0.4338   0.0456
 6AH  C4   C  CH2   0  -0.416  -0.6622  -0.4283   0.0208
 6AH  C5   C  CH2   0  -0.425  -1.9457   0.3913   0.0462
 6AH  C6   C  CH2   0  -0.272  -3.1978  -0.4718   0.0282
 6AH  N    N  NH2   0  -0.801  -4.4002   0.3502   0.0483
 6AH  H1   H  HOH1  0   0.451   5.0376   0.2615  -0.0143
 6AH  H2   H  HCH2  0   0.217   1.8910  -0.9988  -0.9039
 6AH  H3   H  HCH2  0   0.218   1.9050  -1.0723   0.8524
 6AH  H4   H  HCH2  0   0.212   0.5863   1.0572   0.9466
 6AH  H5   H  HCH2  0   0.212   0.5723   1.1263  -0.8030
 6AH  H6   H  HCH2  0   0.210  -0.6495  -1.0603  -0.8741
 6AH  H7   H  HCH2  0   0.210  -0.6490  -1.1129   0.8762
 6AH  H8   H  HCH2  0   0.212  -1.9626   1.0288   0.9361
 6AH  H9   H  HCH2  0   0.210  -1.9604   1.0663  -0.8176
 6AH  H10  H  HCH2  0   0.186  -3.1468  -1.1518  -0.8351
 6AH  H11  H  HCH2  0   0.210  -3.2040  -1.1089   0.9173
 6AH  H12  H  HNH2  0   0.336  -4.4639   0.8624  -0.8235
 6AH  H13  H  HNH2  0   0.344  -5.2173  -0.2466   0.0701
 6AH  H16  H  HCH2  0   0.186   3.0985   1.1088   0.9414
 6AH  H14  H  HCH2  0   0.186   3.0719   1.1976  -0.8179

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
 6AH  C2  C3   single  1.524  0.020  1.524
 6AH  C2  C1   single  1.516  0.020  1.516
 6AH  C4  C3   single  1.524  0.020  1.524
 6AH  C4  C5   single  1.523  0.020  1.523
 6AH  O   C1   single  1.412  0.020  1.412
 6AH  C6  C5   single  1.521  0.020  1.521
 6AH  C6  N    single  1.457  0.020  1.457
 6AH  O   H1   single  0.850  0.020  0.980
 6AH  C2  H2   single  0.970  0.020  1.090
 6AH  C2  H3   single  0.970  0.020  1.090
 6AH  C3  H4   single  0.970  0.020  1.090
 6AH  C3  H5   single  0.970  0.020  1.090
 6AH  C4  H6   single  0.970  0.020  1.090
 6AH  C4  H7   single  0.970  0.020  1.090
 6AH  C5  H8   single  0.970  0.020  1.090
 6AH  C5  H9   single  0.970  0.020  1.090
 6AH  C6  H10  single  0.970  0.020  1.090
 6AH  C6  H11  single  0.970  0.020  1.090
 6AH  N   H12  single  0.890  0.020  1.040
 6AH  N   H13  single  0.890  0.020  1.040
 6AH  C1  H16  single  0.970  0.020  1.090
 6AH  C1  H14  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
 6AH  H1   O   C1   108.16  3.000
 6AH  H14  C1  H16  106.61  3.000
 6AH  H14  C1  C2   109.10  3.000
 6AH  H16  C1  C2   109.11  3.000
 6AH  H14  C1  O    111.32  3.000
 6AH  H16  C1  O    111.34  3.000
 6AH  C2   C1  O    109.29  3.000
 6AH  H3   C2  H2   106.78  3.000
 6AH  H3   C2  C3   109.58  3.000
 6AH  H2   C2  C3   109.53  3.000
 6AH  H3   C2  C1   109.46  3.000
 6AH  H2   C2  C1   109.41  3.000
 6AH  C3   C2  C1   111.94  3.000
 6AH  H5   C3  H4   106.09  3.000
 6AH  H5   C3  C4   109.20  3.000
 6AH  H4   C3  C4   109.24  3.000
 6AH  H5   C3  C2   109.48  3.000
 6AH  H4   C3  C2   109.55  3.000
 6AH  C4   C3  C2   113.04  3.000
 6AH  H7   C4  H6   106.09  3.000
 6AH  H7   C4  C5   109.47  3.000
 6AH  H6   C4  C5   109.50  3.000
 6AH  H7   C4  C3   109.32  3.000
 6AH  H6   C4  C3   109.28  3.000
 6AH  C5   C4  C3   112.95  3.000
 6AH  H9   C5  H8   106.37  3.000
 6AH  H9   C5  C6   109.21  3.000
 6AH  H8   C5  C6   109.11  3.000
 6AH  H9   C5  C4   109.23  3.000
 6AH  H8   C5  C4   109.87  3.000
 6AH  C6   C5  C4   112.84  3.000
 6AH  H11  C6  H10  106.15  3.000
 6AH  H11  C6  N    108.23  3.000
 6AH  H10  C6  N    113.45  3.000
 6AH  H11  C6  C5   109.00  3.000
 6AH  H10  C6  C5   108.78  3.000
 6AH  N    C6  C5   111.04  3.000
 6AH  H13  N   H12  105.42  3.000
 6AH  H13  N   C6   109.50  3.000
 6AH  H12  N   C6   108.98  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
 6AH  Var_01  C3   C2  C1  O   -179.29  30.0  1
 6AH  Var_02  C4   C3  C2  C1  -179.98  30.0  3
 6AH  Var_03  C5   C4  C3  C2  -179.25  30.0  1
 6AH  Var_04  C6   C5  C4  C3  -179.72  30.0  3
 6AH  Var_05  N    C6  C5  C4  -179.79  30.0  1
 6AH  Var_06  H12  N   C6  C5    67.22  30.0  3

