# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 18:34:55 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-aminocycloheptanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CCCCCC1)C(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
 03E  03E  '1-aminocycloheptanecarboxylic acid'  peptide  25  11  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_03E
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
 03E  O     O  O      0  -0.611  -5.9849  7.1411  -4.9845
 03E  CAO   C  CH2    0  -0.436  -8.2126  3.4478  -3.2270
 03E  CAP   C  CH2    0  -0.422  -7.2691  3.3041  -2.0312
 03E  CAQ   C  CH2    0  -0.426  -9.0942  4.6978  -3.2250
 03E  CAR   C  CH2    0  -0.434  -6.6704  4.6053  -1.4970
 03E  CAS   C  CH2    0  -0.410  -8.4165  5.9121  -3.8545
 03E  CAT   C  CH2    0  -0.434  -6.2169  5.6112  -2.5567
 03E  N     N  NH2    0  -0.792  -7.9119  7.2280  -1.8887
 03E  C     C  C      0   0.400  -6.6099  7.6207  -4.0143
 03E  CA    C  CT     0  -0.021  -7.2962  6.5938  -3.0523
 03E  HAO   H  HCH2   0   0.207  -7.6319  3.4449  -4.1550
 03E  HAOA  H  HCH2   0   0.219  -8.8385  2.5527  -3.2762
 03E  HAP   H  HCH2   0   0.209  -7.8005  2.8148  -1.2096
 03E  HAQ   H  HCH2   0   0.215  -9.9955  4.4853  -3.8075
 03E  HAQA  H  HCH2   0   0.208  -9.4414  4.9290  -2.2139
 03E  HAR   H  HCH2   0   0.217  -7.3845  5.0935  -0.8323
 03E  HAS   H  HCH2   0   0.207  -8.0184  5.6130  -4.8271
 03E  HASA  H  HCH2   0   0.206  -9.1769  6.6748  -4.0620
 03E  HAT   H  HCH2   0   0.211  -5.4037  6.2115  -2.1314
 03E  HATA  H  HCH2   0   0.216  -5.7812  5.0897  -3.4112
 03E  HN    H  HNH2   0   0.321  -7.1793  7.6203  -1.3064
 03E  OXT   O  OC    -1  -0.597  -6.7493  8.8337  -3.7570
 03E  H12   H  HCH2   0   0.208  -6.4626  2.6196  -2.3107
 03E  H13   H  HCH2   0   0.214  -5.8151  4.3435  -0.8675
 03E  H2    H  HNH2   0   0.325  -8.4241  8.0385  -2.2178

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
 03E  O    C     deloc   1.231  0.020  1.231
 03E  CAO  CAP   single  1.530  0.020  1.530
 03E  CAO  HAO   single  0.970  0.020  1.090
 03E  CAO  HAOA  single  0.970  0.020  1.090
 03E  CAP  CAR   single  1.529  0.020  1.529
 03E  CAP  HAP   single  0.970  0.020  1.090
 03E  CAQ  CAO   single  1.530  0.020  1.530
 03E  CAQ  HAQ   single  0.970  0.020  1.090
 03E  CAQ  HAQA  single  0.970  0.020  1.090
 03E  CAR  HAR   single  0.970  0.020  1.090
 03E  CAS  CAQ   single  1.526  0.020  1.526
 03E  CAS  CA    single  1.537  0.020  1.537
 03E  CAS  HAS   single  0.970  0.020  1.090
 03E  CAS  HASA  single  0.970  0.020  1.090
 03E  CAT  CAR   single  1.530  0.020  1.530
 03E  CAT  HAT   single  0.970  0.020  1.090
 03E  CAT  HATA  single  0.970  0.020  1.090
 03E  N    HN    single  0.890  0.020  1.040
 03E  C    CA    single  1.525  0.021  1.525
 03E  CA   CAT   single  1.541  0.020  1.541
 03E  CA   N     single  1.458  0.019  1.458
 03E  C    OXT   deloc   1.248  0.020  1.248
 03E  CAP  H12   single  0.970  0.020  1.090
 03E  CAR  H13   single  0.970  0.020  1.090
 03E  N    H2    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
 03E  HAOA  CAO  HAO  105.27  3.000
 03E  HAOA  CAO  CAQ  109.82  3.000
 03E  HAO   CAO  CAQ  108.00  3.000
 03E  CAQ   CAO  CAP  115.54  3.000
 03E  HAOA  CAO  CAP  108.14  3.000
 03E  HAO   CAO  CAP  109.58  3.000
 03E  H12   CAP  HAP  105.67  3.000
 03E  H12   CAP  CAR  109.45  3.000
 03E  HAP   CAP  CAR  107.97  3.000
 03E  H12   CAP  CAO  108.28  3.000
 03E  HAP   CAP  CAO  109.24  3.000
 03E  CAR   CAP  CAO  115.77  3.000
 03E  HAQA  CAQ  HAQ  105.76  3.000
 03E  HAQA  CAQ  CAS  110.73  3.000
 03E  HAQ   CAQ  CAS  107.50  3.000
 03E  CAS   CAQ  CAO  113.18  3.000
 03E  HAQA  CAQ  CAO  110.91  3.000
 03E  HAQ   CAQ  CAO  108.39  3.000
 03E  H13   CAR  HAR  105.56  3.000
 03E  H13   CAR  CAT  108.92  3.000
 03E  HAR   CAR  CAT  108.77  3.000
 03E  H13   CAR  CAP  107.68  3.000
 03E  CAT   CAR  CAP  115.70  3.000
 03E  HAR   CAR  CAP  109.72  3.000
 03E  HASA  CAS  HAS  105.94  3.000
 03E  HASA  CAS  CA   107.19  3.000
 03E  HAS   CAS  CA   108.68  3.000
 03E  HASA  CAS  CAQ  108.87  3.000
 03E  HAS   CAS  CAQ  108.12  3.000
 03E  CA    CAS  CAQ  117.46  3.000
 03E  HATA  CAT  HAT  105.61  3.000
 03E  HATA  CAT  CA   109.40  3.000
 03E  HAT   CAT  CA   107.16  3.000
 03E  CA    CAT  CAR  115.74  3.000
 03E  HATA  CAT  CAR  110.27  3.000
 03E  HAT   CAT  CAR  108.12  3.000
 03E  H2    N    HN   104.01  3.000
 03E  H2    N    CA   107.54  3.000
 03E  HN    N    CA   108.69  3.000
 03E  OXT   C    CA   120.80  1.700
 03E  OXT   C    O    126.09  3.000
 03E  CA    C    O    120.80  1.700
 03E  C     CA   N    111.00  2.800
 03E  N     CA   CAT  108.40  3.000
 03E  C     CA   CAT  107.99  3.000
 03E  N     CA   CAS  107.51  3.000
 03E  CAT   CA   CAS  113.29  3.000
 03E  C     CA   CAS  106.84  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 03E  chir_01  CA  CAS  CAT  N  positiv

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
 03E  plan-1  O    0.020
 03E  plan-1  C    0.020
 03E  plan-1  CA   0.020
 03E  plan-1  OXT  0.020

