# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 22:40:48 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-aminohexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCC(N)=O
#
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
 KQY  KQY  '6-aminohexanamide        '  ligand  23  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KQY
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
 KQY  O8   O  O     0  -0.500  -2.9801  -1.1868   0.7997
 KQY  C7   C  C     0   0.524  -2.8652  -0.1055   0.2379
 KQY  N9   N  NH2   0  -0.805  -3.8962   0.5114  -0.3603
 KQY  C6   C  CH2   0  -0.573  -1.5528   0.6478   0.1929
 KQY  C5   C  CH2   0  -0.414  -0.3315  -0.2571   0.1006
 KQY  C4   C  CH2   0  -0.420   0.9654   0.5423   0.1072
 KQY  C3   C  CH2   0  -0.426   2.2065  -0.3322  -0.0105
 KQY  C2   C  CH2   0  -0.271   3.4950   0.4758   0.0099
 KQY  N1   N  NH2   0  -0.801   4.6595  -0.3900  -0.1154
 KQY  H1   H  HNH2  0   0.396  -4.8202   0.1124  -0.3285
 KQY  H2   H  HNH2  0   0.405  -3.7910   1.3993  -0.8192
 KQY  H3   H  HCH2  0   0.247  -1.5528   1.3622  -0.6342
 KQY  H4   H  HCH2  0   0.266  -1.4951   1.2484   1.1079
 KQY  H5   H  HCH2  0   0.223  -0.3297  -0.9635   0.9338
 KQY  H6   H  HCH2  0   0.222  -0.3853  -0.8562  -0.8140
 KQY  H7   H  HCH2  0   0.212   0.9512   1.2661  -0.7150
 KQY  H8   H  HCH2  0   0.212   1.0211   1.1326   1.0289
 KQY  H9   H  HCH2  0   0.213   2.2276  -1.0622   0.8048
 KQY  H10  H  HCH2  0   0.211   2.1562  -0.9095  -0.9413
 KQY  H11  H  HCH2  0   0.186   3.4397   1.2503  -0.7694
 KQY  H12  H  HCH2  0   0.211   3.5648   1.0081   0.9630
 KQY  H13  H  HNH2  0   0.336   4.6607  -0.8110  -1.0369
 KQY  H14  H  HNH2  0   0.345   5.5016   0.1699  -0.0745

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
 KQY  O8  C7   double  1.224  0.020  1.224
 KQY  C7  C6   single  1.514  0.020  1.514
 KQY  C7  N9   single  1.342  0.020  1.342
 KQY  N1  C2   single  1.456  0.020  1.456
 KQY  C5  C6   single  1.523  0.020  1.523
 KQY  C5  C4   single  1.524  0.020  1.524
 KQY  C3  C2   single  1.521  0.020  1.521
 KQY  C3  C4   single  1.523  0.020  1.523
 KQY  N9  H1   single  0.860  0.020  1.020
 KQY  N9  H2   single  0.860  0.020  1.020
 KQY  C6  H3   single  0.970  0.020  1.090
 KQY  C6  H4   single  0.970  0.020  1.090
 KQY  C5  H5   single  0.970  0.020  1.090
 KQY  C5  H6   single  0.970  0.020  1.090
 KQY  C4  H7   single  0.970  0.020  1.090
 KQY  C4  H8   single  0.970  0.020  1.090
 KQY  C3  H9   single  0.970  0.020  1.090
 KQY  C3  H10  single  0.970  0.020  1.090
 KQY  C2  H11  single  0.970  0.020  1.090
 KQY  C2  H12  single  0.970  0.020  1.090
 KQY  N1  H13  single  0.890  0.020  1.040
 KQY  N1  H14  single  0.890  0.020  1.040

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
 KQY  C6   C7  N9   115.08  3.000
 KQY  N9   C7  O8   122.58  3.000
 KQY  C6   C7  O8   122.32  3.000
 KQY  H2   N9  H1   117.42  3.000
 KQY  H2   N9  C7   121.95  3.000
 KQY  H1   N9  C7   120.57  3.000
 KQY  H4   C6  H3   105.88  3.000
 KQY  H4   C6  C5   109.51  3.000
 KQY  H3   C6  C5   110.04  3.000
 KQY  H4   C6  C7   107.07  3.000
 KQY  H3   C6  C7   110.35  3.000
 KQY  C5   C6  C7   113.66  3.000
 KQY  H6   C5  H5   106.47  3.000
 KQY  H6   C5  C4   109.43  3.000
 KQY  H5   C5  C4   109.55  3.000
 KQY  H6   C5  C6   109.66  3.000
 KQY  H5   C5  C6   109.84  3.000
 KQY  C4   C5  C6   111.75  3.000
 KQY  H8   C4  H7   106.02  3.000
 KQY  H8   C4  C3   109.45  3.000
 KQY  H7   C4  C3   109.39  3.000
 KQY  H8   C4  C5   109.23  3.000
 KQY  H7   C4  C5   109.42  3.000
 KQY  C3   C4  C5   113.09  3.000
 KQY  H10  C3  H9   106.38  3.000
 KQY  H10  C3  C2   109.27  3.000
 KQY  H9   C3  C2   109.14  3.000
 KQY  H10  C3  C4   109.31  3.000
 KQY  H9   C3  C4   109.94  3.000
 KQY  C2   C3  C4   112.60  3.000
 KQY  H12  C2  H11  106.13  3.000
 KQY  H12  C2  N1   108.25  3.000
 KQY  H11  C2  N1   113.44  3.000
 KQY  H12  C2  C3   108.92  3.000
 KQY  H11  C2  C3   108.78  3.000
 KQY  N1   C2  C3   111.13  3.000
 KQY  H14  N1  H13  105.41  3.000
 KQY  H14  N1  C2   109.45  3.000
 KQY  H13  N1  C2   109.04  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
 KQY  CONST_01  H1   N9  C7  O8     0.00   0.0  0
 KQY  CONST_02  H2   N9  C7  O8   180.00   0.0  0
 KQY  Var_01    C5   C6  C7  O8    34.69  30.0  3
 KQY  Var_02    C4   C5  C6  C7  -178.01  30.0  1
 KQY  Var_03    C3   C4  C5  C6  -178.91  30.0  3
 KQY  Var_04    C2   C3  C4  C5  -179.47  30.0  1
 KQY  Var_05    N1   C2  C3  C4  -179.53  30.0  3
 KQY  Var_06    H13  N1  C2  C3    66.65  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 KQY  plan-1  O8  0.020
 KQY  plan-1  C7  0.020
 KQY  plan-1  N9  0.020
 KQY  plan-1  C6  0.020
 KQY  plan-1  H1  0.020
 KQY  plan-1  H2  0.020

