# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:01:52 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 7-aminoheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCC(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
 011  011  '7-aminoheptanoic acid    '  peptide  25  10  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_011
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
 011  C5    C  CH2   0  -0.419  -1.6504   0.3967   0.0011
 011  C4    C  CH2   0  -0.413  -0.4193  -0.5003  -0.0178
 011  O     O  O     0  -0.446   3.5563   1.2801   0.0678
 011  C6    C  CH2   0  -0.425  -2.9574  -0.3849  -0.0157
 011  C3    C  CH2   0  -0.418   0.8863   0.2847   0.0090
 011  C7    C  CH2   0  -0.272  -4.1833   0.5154  -0.0004
 011  C2    C  CH2   0  -0.580   2.0953  -0.6364  -0.0091
 011  N     N  NH2   0  -0.801  -5.4097  -0.2706  -0.0109
 011  C1    C  C     0   0.550   3.4146   0.0834   0.0217
 011  HAA   H  HCH2  0   0.210  -1.6180   1.0367   0.8899
 011  HAAA  H  HCH2  0   0.211  -1.6186   1.0730  -0.8606
 011  HAB   H  HCH2  0   0.213  -0.4542  -1.1814   0.8396
 011  HABA  H  HCH2  0   0.213  -0.4464  -1.1350  -0.9106
 011  HAU   H  HCH2  0   0.212  -2.9957  -1.0269  -0.9017
 011  HAUA  H  HCH2  0   0.210  -2.9900  -1.0540   0.8520
 011  HAV   H  HCH2  0   0.225   0.9216   0.9613  -0.8491
 011  HAVA  H  HCH2  0   0.225   0.9128   0.9151   0.9021
 011  HAW   H  HCH2  0   0.186  -4.1094   1.1997   0.8577
 011  HAWA  H  HCH2  0   0.211  -4.1727   1.1456  -0.8943
 011  HAX   H  HCH2  0   0.275   2.0651  -1.3244   0.8424
 011  HAXA  H  HCH2  0   0.275   2.0775  -1.2751  -0.8983
 011  HNBA  H  HNH2  0   0.336  -5.4882  -0.7708   0.8666
 011  H2    H  HNH2  0   0.345  -6.2087   0.3498  -0.0396
 011  OXT   O  OH1   0  -0.599   4.4405  -0.7642  -0.0074
 011  HXT   H  HOH1  0   0.478   5.2753  -0.2730   0.0109

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
 011  C4   C5    single  1.523  0.020  1.523
 011  C5   C6    single  1.523  0.020  1.523
 011  C5   HAA   single  0.970  0.020  1.090
 011  C5   HAAA  single  0.970  0.020  1.090
 011  C3   C4    single  1.524  0.020  1.524
 011  C4   HAB   single  0.970  0.020  1.090
 011  C4   HABA  single  0.970  0.020  1.090
 011  C1   O     double  1.206  0.020  1.206
 011  C6   C7    single  1.521  0.020  1.521
 011  C6   HAU   single  0.970  0.020  1.090
 011  C6   HAUA  single  0.970  0.020  1.090
 011  C2   C3    single  1.520  0.020  1.520
 011  C3   HAV   single  0.970  0.020  1.090
 011  C3   HAVA  single  0.970  0.020  1.090
 011  C7   N     single  1.457  0.020  1.457
 011  C7   HAW   single  0.970  0.020  1.090
 011  C7   HAWA  single  0.970  0.020  1.090
 011  C2   C1    single  1.503  0.020  1.503
 011  C2   HAX   single  0.970  0.020  1.090
 011  C2   HAXA  single  0.970  0.020  1.090
 011  N    HNBA  single  0.890  0.020  1.040
 011  N    H2    single  0.890  0.020  1.040
 011  C1   OXT   single  1.331  0.020  1.331
 011  OXT  HXT   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
 011  HAAA  C5   HAA   106.05  3.000
 011  HAAA  C5   C6    109.45  3.000
 011  HAA   C5   C6    109.52  3.000
 011  HAAA  C5   C4    109.28  3.000
 011  HAA   C5   C4    109.27  3.000
 011  C6    C5   C4    113.03  3.000
 011  HABA  C4   HAB   106.07  3.000
 011  HABA  C4   C3    109.51  3.000
 011  HAB   C4   C3    109.50  3.000
 011  HABA  C4   C5    109.34  3.000
 011  HAB   C4   C5    109.30  3.000
 011  C3    C4   C5    112.89  3.000
 011  HAUA  C6   HAU   106.36  3.000
 011  HAUA  C6   C7    109.22  3.000
 011  HAU   C6   C7    109.09  3.000
 011  HAUA  C6   C5    109.27  3.000
 011  HAU   C6   C5    109.87  3.000
 011  C7    C6   C5    112.82  3.000
 011  HAVA  C3   HAV   106.46  3.000
 011  HAVA  C3   C2    109.87  3.000
 011  HAV   C3   C2    109.88  3.000
 011  HAVA  C3   C4    109.40  3.000
 011  HAV   C3   C4    109.43  3.000
 011  C2    C3   C4    111.66  3.000
 011  HAWA  C7   HAW   106.16  3.000
 011  HAWA  C7   N     108.25  3.000
 011  HAW   C7   N     113.45  3.000
 011  HAWA  C7   C6    108.96  3.000
 011  HAW   C7   C6    108.78  3.000
 011  N     C7   C6    111.04  3.000
 011  HAXA  C2   HAX   105.34  3.000
 011  HAXA  C2   C1    108.07  3.000
 011  HAX   C2   C1    108.01  3.000
 011  HAXA  C2   C3    110.50  3.000
 011  HAX   C2   C3    110.46  3.000
 011  C1    C2   C3    114.06  3.000
 011  H2    N    HNBA  105.43  3.000
 011  H2    N    C7    109.52  3.000
 011  HNBA  N    C7    108.99  3.000
 011  OXT   C1   C2    111.78  3.000
 011  OXT   C1   O     122.83  3.000
 011  C2    C1   O     125.39  3.000
 011  HXT   OXT  C1    109.93  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
 011  CONST_01  HXT   OXT  C1  O      0.00   0.0  0
 011  Var_01    C2    C3   C4  C5   179.94  30.0  1
 011  Var_02    N     C7   C6  C5  -179.74  30.0  3
 011  Var_03    C7    C6   C5  C4  -179.85  30.0  3
 011  Var_04    C1    C2   C3  C4  -179.77  30.0  1
 011  Var_05    C3    C2   C1  O      0.58  30.0  2
 011  Var_06    C3    C4   C5  C6  -179.59  30.0  1
 011  Var_07    HNBA  N    C7  C6    67.49  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
 011  plan-1  O    0.020
 011  plan-1  C2   0.020
 011  plan-1  C1   0.020
 011  plan-1  OXT  0.020
 011  plan-1  HXT  0.020

