# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:34:54 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  24  10  .  2022-03-07  2022-03-07
;
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  -0.416  -1.6188   0.3928  -0.0335
 011  C4    C  CH2    0  -0.408  -0.3953  -0.5156  -0.0515
 011  O     O  O      0  -0.610   3.5453   1.2616   0.0135
 011  C6    C  CH2    0  -0.424  -2.9351  -0.3737  -0.0318
 011  C3    C  CH2    0  -0.402   0.9231   0.2489  -0.0286
 011  C7    C  CH2    0  -0.272  -4.1518   0.5392  -0.0203
 011  C2    C  CH2    0  -0.581   2.1340  -0.6699  -0.0431
 011  N     N  NH2    0  -0.801  -5.3869  -0.2332  -0.0009
 011  C1    C  C      0   0.409   3.5116   0.0153  -0.0082
 011  HAA   H  HCH2   0   0.206  -1.5728   1.0420   0.8482
 011  HAAA  H  HCH2   0   0.206  -1.5862   1.0604  -0.9021
 011  HAB   H  HCH2   0   0.202  -0.4386  -1.1948   0.8080
 011  HABA  H  HCH2   0   0.202  -0.4333  -1.1554  -0.9408
 011  HAU   H  HCH2   0   0.210  -2.9860  -1.0270  -0.9091
 011  HAUA  H  HCH2   0   0.208  -2.9691  -1.0316   0.8446
 011  HAV   H  HCH2   0   0.200   0.9614   0.9279  -0.8857
 011  HAVA  H  HCH2   0   0.200   0.9528   0.8869   0.8601
 011  HAW   H  HCH2   0   0.185  -4.0609   1.2396   0.8231
 011  HAWA  H  HCH2   0   0.210  -4.1452   1.1515  -0.9266
 011  HAX   H  HCH2   0   0.215   2.0772  -1.3626   0.8052
 011  HAXA  H  HCH2   0   0.216   2.0960  -1.3126  -0.9309
 011  HNBA  H  HNH2   0   0.336  -5.4623  -0.7114   0.8891
 011  H2    H  HNH2   0   0.344  -6.1796   0.3949  -0.0374
 011  OXT   O  OC    -1  -0.635   4.5007  -0.7488  -0.0063

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  1.524  0.020  1.524
 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     deloc   1.247  0.020  1.247
 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  1.539  0.020  1.539
 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   deloc   1.250  0.020  1.250

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   105.99  3.000
 011  HAAA  C5  C6    109.46  3.000
 011  HAA   C5  C6    109.48  3.000
 011  HAAA  C5  C4    109.26  3.000
 011  HAA   C5  C4    109.20  3.000
 011  C6    C5  C4    113.19  3.000
 011  HABA  C4  HAB   105.85  3.000
 011  HABA  C4  C3    109.57  3.000
 011  HAB   C4  C3    109.46  3.000
 011  HABA  C4  C5    109.25  3.000
 011  HAB   C4  C5    109.17  3.000
 011  C3    C4  C5    113.28  3.000
 011  HAUA  C6  HAU   106.32  3.000
 011  HAUA  C6  C7    109.22  3.000
 011  HAU   C6  C7    109.09  3.000
 011  HAUA  C6  C5    109.25  3.000
 011  HAU   C6  C5    109.84  3.000
 011  C7    C6  C5    112.91  3.000
 011  HAVA  C3  HAV   105.87  3.000
 011  HAVA  C3  C2    109.78  3.000
 011  HAV   C3  C2    109.86  3.000
 011  HAVA  C3  C4    109.16  3.000
 011  HAV   C3  C4    109.26  3.000
 011  C2    C3  C4    112.68  3.000
 011  HAWA  C7  HAW   106.16  3.000
 011  HAWA  C7  N     108.24  3.000
 011  HAW   C7  N     113.41  3.000
 011  HAWA  C7  C6    108.96  3.000
 011  HAW   C7  C6    108.77  3.000
 011  N     C7  C6    111.10  3.000
 011  HAXA  C2  HAX   104.73  3.000
 011  HAXA  C2  C1    108.08  3.000
 011  HAX   C2  C1    108.06  3.000
 011  HAXA  C2  C3    109.54  3.000
 011  HAX   C2  C3    109.46  3.000
 011  C1    C2  C3    116.34  3.000
 011  H2    N   HNBA  105.45  3.000
 011  H2    N   C7    109.54  3.000
 011  HNBA  N   C7    108.97  3.000
 011  OXT   C1  C2    115.86  3.000
 011  OXT   C1  O     126.12  3.000
 011  C2    C1  O     118.01  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  Var_01  C2    C3  C4  C5   179.85  30.0  1
 011  Var_02  N     C7  C6  C5  -179.24  30.0  3
 011  Var_03  C7    C6  C5  C4  -179.74  30.0  3
 011  Var_04  C1    C2  C3  C4  -179.44  30.0  1
 011  Var_05  C3    C2  C1  O     -0.82  30.0  2
 011  Var_06  C3    C4  C5  C6  -178.99  30.0  1
 011  Var_07  HNBA  N   C7  C6    67.75  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

