# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:08:45 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
 ACA  ACA  '6-aminohexanoic acid     '  peptide  22  9  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ACA
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
 ACA  C1    C  C     0   0.549  -0.1403  -0.0213  -2.8238
 ACA  O1    O  O     0  -0.446  -1.3412  -0.0514  -2.9307
 ACA  O2    O  OH1   0  -0.599   0.6774   0.0042  -3.8734
 ACA  C2    C  CH2   0  -0.579   0.6170  -0.0066  -1.5255
 ACA  C3    C  CH2   0  -0.416  -0.2701  -0.0367  -0.2918
 ACA  C4    C  CH2   0  -0.420   0.5490  -0.0130   0.9925
 ACA  C5    C  CH2   0  -0.426  -0.3168  -0.0307   2.2453
 ACA  C6    C  CH2   0  -0.272   0.5039  -0.0146   3.5257
 ACA  N6    N  NH2   0  -0.801  -0.3579  -0.0239   4.6998
 ACA  HO2   H  HOH1  0   0.478   0.1623  -0.0034  -4.6939
 ACA  H21   H  HCH2  0   0.275   1.2566   0.8821  -1.5162
 ACA  H22   H  HCH2  0   0.275   1.3054  -0.8582  -1.5240
 ACA  H31   H  HCH2  0   0.225  -0.8977  -0.9321  -0.3062
 ACA  H32   H  HCH2  0   0.225  -0.9510   0.8187  -0.3034
 ACA  H41   H  HCH2  0   0.214   1.1863   0.8782   1.0014
 ACA  H42   H  HCH2  0   0.214   1.2289  -0.8721   1.0078
 ACA  H51   H  HCH2  0   0.213  -0.9579  -0.9180   2.2412
 ACA  H52   H  HCH2  0   0.211  -0.9877   0.8363   2.2341
 ACA  H61   H  HCH2  0   0.186   1.1923   0.8429   3.4947
 ACA  H62   H  HCH2  0   0.211   1.1330  -0.9089   3.5557
 ACA  HN61  H  HNH2  0   0.345   0.2109  -0.0501   5.5359
 ACA  HN62  H  HNH2  0   0.336  -0.8631   0.8527   4.7447

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
 ACA  C1  O1    double  1.206  0.020  1.206
 ACA  C1  O2    single  1.331  0.020  1.331
 ACA  C1  C2    single  1.503  0.020  1.503
 ACA  O2  HO2   single  0.850  0.020  0.980
 ACA  C2  C3    single  1.520  0.020  1.520
 ACA  C2  H21   single  0.970  0.020  1.090
 ACA  C2  H22   single  0.970  0.020  1.090
 ACA  C3  C4    single  1.523  0.020  1.523
 ACA  C3  H31   single  0.970  0.020  1.090
 ACA  C3  H32   single  0.970  0.020  1.090
 ACA  C4  C5    single  1.523  0.020  1.523
 ACA  C4  H41   single  0.970  0.020  1.090
 ACA  C4  H42   single  0.970  0.020  1.090
 ACA  C5  C6    single  1.521  0.020  1.521
 ACA  C5  H51   single  0.970  0.020  1.090
 ACA  C5  H52   single  0.970  0.020  1.090
 ACA  C6  N6    single  1.456  0.020  1.456
 ACA  C6  H61   single  0.970  0.020  1.090
 ACA  C6  H62   single  0.970  0.020  1.090
 ACA  N6  HN61  single  0.890  0.020  1.040
 ACA  N6  HN62  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
 ACA  C2    C1  O2    111.80  3.000
 ACA  C2    C1  O1    125.35  3.000
 ACA  O2    C1  O1    122.85  3.000
 ACA  HO2   O2  C1    109.94  3.000
 ACA  H22   C2  H21   105.31  3.000
 ACA  H22   C2  C3    110.51  3.000
 ACA  H21   C2  C3    110.49  3.000
 ACA  H22   C2  C1    108.08  3.000
 ACA  H21   C2  C1    108.03  3.000
 ACA  C3    C2  C1    114.00  3.000
 ACA  H32   C3  H31   106.44  3.000
 ACA  H32   C3  C4    109.36  3.000
 ACA  H31   C3  C4    109.42  3.000
 ACA  H32   C3  C2    109.84  3.000
 ACA  H31   C3  C2    109.91  3.000
 ACA  C4    C3  C2    111.72  3.000
 ACA  H42   C4  H41   106.06  3.000
 ACA  H42   C4  C5    109.40  3.000
 ACA  H41   C4  C5    109.48  3.000
 ACA  H42   C4  C3    109.46  3.000
 ACA  H41   C4  C3    109.41  3.000
 ACA  C5    C4  C3    112.81  3.000
 ACA  H52   C5  H51   106.41  3.000
 ACA  H52   C5  C6    109.30  3.000
 ACA  H51   C5  C6    109.13  3.000
 ACA  H52   C5  C4    109.29  3.000
 ACA  H51   C5  C4    109.83  3.000
 ACA  C6    C5  C4    112.68  3.000
 ACA  H62   C6  H61   106.16  3.000
 ACA  H62   C6  N6    108.23  3.000
 ACA  H61   C6  N6    113.45  3.000
 ACA  H62   C6  C5    108.95  3.000
 ACA  H61   C6  C5    108.80  3.000
 ACA  N6    C6  C5    111.05  3.000
 ACA  HN62  N6  HN61  105.43  3.000
 ACA  HN62  N6  C6    108.99  3.000
 ACA  HN61  N6  C6    109.49  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
 ACA  CONST_01  HO2   O2  C1  O1     0.00   0.0  0
 ACA  Var_01    C4    C3  C2  C1  -179.70  30.0  3
 ACA  Var_02    C3    C2  C1  O1     0.13  30.0  3
 ACA  Var_03    C5    C4  C3  C2   179.52  30.0  3
 ACA  Var_04    C6    C5  C4  C3   179.69  30.0  3
 ACA  Var_05    N6    C6  C5  C4   179.65  30.0  3
 ACA  Var_06    HN61  N6  C6  C5   177.77  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
 ACA  plan-1  C1   0.020
 ACA  plan-1  O1   0.020
 ACA  plan-1  O2   0.020
 ACA  plan-1  C2   0.020
 ACA  plan-1  HO2  0.020

