# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:01:03 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 6-aminohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCC(O)=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
 AHA  AHA  '6-aminohexanoic acid     '  ligand  21  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AHA
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
 AHA  C1   C  C      0   0.409  -0.0163  -0.0365  -2.8918
 AHA  C2   C  CH2    0  -0.579   0.6945  -0.0147  -1.5273
 AHA  C3   C  CH2    0  -0.401  -0.2073  -0.0276  -0.3034
 AHA  C4   C  CH2    0  -0.415   0.5752  -0.0079   1.0045
 AHA  C5   C  CH2    0  -0.423  -0.3179   0.0009   2.2387
 AHA  C6   C  CH2    0  -0.271   0.4711   0.0063   3.5389
 AHA  N    N  NH2    0  -0.801  -0.4179   0.0222   4.6931
 AHA  O1   O  O      0  -0.610  -1.2441  -0.2540  -2.9064
 AHA  O2   O  OC    -1  -0.634   0.7091   0.1552  -3.8915
 AHA  H21  H  HCH2   0   0.211   1.3529   0.8607  -1.4923
 AHA  H22  H  HCH2   0   0.218   1.3719  -0.8773  -1.4879
 AHA  H31  H  HCH2   0   0.201  -0.8504  -0.9121  -0.3260
 AHA  H32  H  HCH2   0   0.200  -0.8817   0.8343  -0.3314
 AHA  H41  H  HCH2   0   0.203   1.2309   0.8703   1.0248
 AHA  H42  H  HCH2   0   0.203   1.2397  -0.8790   1.0442
 AHA  H51  H  HCH2   0   0.209  -0.9793  -0.8715   2.2246
 AHA  H52  H  HCH2   0   0.207  -0.9692   0.8823   2.2071
 AHA  H61  H  HCH2   0   0.185   1.1785   0.8487   3.5206
 AHA  H62  H  HCH2   0   0.209   1.0802  -0.9011   3.5885
 AHA  HN1  H  HNH2   0   0.344   0.1315  -0.0010   5.5427
 AHA  HN2  H  HNH2   0   0.336  -0.9115   0.9066   4.7160

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
 AHA  C1  C2   single  1.539  0.020  1.539
 AHA  C1  O1   deloc   1.247  0.020  1.247
 AHA  C1  O2   deloc   1.250  0.020  1.250
 AHA  C2  C3   single  1.520  0.020  1.520
 AHA  C2  H21  single  0.970  0.020  1.090
 AHA  C2  H22  single  0.970  0.020  1.090
 AHA  C3  C4   single  1.524  0.020  1.524
 AHA  C3  H31  single  0.970  0.020  1.090
 AHA  C3  H32  single  0.970  0.020  1.090
 AHA  C4  C5   single  1.523  0.020  1.523
 AHA  C4  H41  single  0.970  0.020  1.090
 AHA  C4  H42  single  0.970  0.020  1.090
 AHA  C5  C6   single  1.521  0.020  1.521
 AHA  C5  H51  single  0.970  0.020  1.090
 AHA  C5  H52  single  0.970  0.020  1.090
 AHA  C6  N    single  1.457  0.020  1.457
 AHA  C6  H61  single  0.970  0.020  1.090
 AHA  C6  H62  single  0.970  0.020  1.090
 AHA  N   HN1  single  0.890  0.020  1.040
 AHA  N   HN2  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
 AHA  O2   C1  O1   126.07  3.000
 AHA  O2   C1  C2   116.04  3.000
 AHA  O1   C1  C2   117.89  3.000
 AHA  H22  C2  H21  104.82  3.000
 AHA  H22  C2  C3   109.30  3.000
 AHA  H21  C2  C3   109.72  3.000
 AHA  H22  C2  C1   107.80  3.000
 AHA  H21  C2  C1   108.49  3.000
 AHA  C3   C2  C1   116.09  3.000
 AHA  H32  C3  H31  105.90  3.000
 AHA  H32  C3  C4   109.15  3.000
 AHA  H31  C3  C4   109.27  3.000
 AHA  H32  C3  C2   109.76  3.000
 AHA  H31  C3  C2   109.81  3.000
 AHA  C4   C3  C2   112.71  3.000
 AHA  H42  C4  H41  105.87  3.000
 AHA  H42  C4  C5   109.30  3.000
 AHA  H41  C4  C5   109.33  3.000
 AHA  H42  C4  C3   109.39  3.000
 AHA  H41  C4  C3   109.47  3.000
 AHA  C5   C4  C3   113.22  3.000
 AHA  H52  C5  H51  106.33  3.000
 AHA  H52  C5  C6   109.27  3.000
 AHA  H51  C5  C6   109.10  3.000
 AHA  H52  C5  C4   109.24  3.000
 AHA  H51  C5  C4   109.82  3.000
 AHA  C6   C5  C4   112.86  3.000
 AHA  H62  C6  H61  106.13  3.000
 AHA  H62  C6  N    108.23  3.000
 AHA  H61  C6  N    113.40  3.000
 AHA  H62  C6  C5   108.94  3.000
 AHA  H61  C6  C5   108.79  3.000
 AHA  N    C6  C5   111.14  3.000
 AHA  HN2  N   HN1  105.40  3.000
 AHA  HN2  N   C6   108.95  3.000
 AHA  HN1  N   C6   109.48  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
 AHA  Var_01  C4   C3  C2  C1  179.86  30.0  3
 AHA  Var_02  C5   C4  C3  C2  179.12  30.0  3
 AHA  Var_03  O1   C1  C2  C3  -10.00  30.0  2
 AHA  Var_04  C6   C5  C4  C3  179.42  30.0  3
 AHA  Var_05  N    C6  C5  C4  179.68  30.0  3
 AHA  Var_06  HN1  N   C6  C5  178.40  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
 AHA  plan-1  C1  0.020
 AHA  plan-1  C2  0.020
 AHA  plan-1  O1  0.020
 AHA  plan-1  O2  0.020

