# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 04:06:43 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: (2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)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
 HAQ  HAQ  '(2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid'  peptide  31  18  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HAQ
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
 HAQ  N     N  NH2    0  -0.775  42.1065  60.7046  19.9717
 HAQ  CA    C  CH1    0  -0.193  42.5137  61.2114  18.6799
 HAQ  CB    C  CH2    0  -0.473  44.0302  61.4311  18.6310
 HAQ  CG    C  CH2    0  -0.496  44.3941  62.6846  17.8636
 HAQ  C     C  C      0   0.480  42.0958  60.3183  17.5186
 HAQ  O     O  O      0  -0.477  41.5168  59.2595  17.7109
 HAQ  N2    N  NT     0  -0.576  42.3744  60.7369  16.2620
 HAQ  CA2   C  CH1    0  -0.233  41.9564  59.9152  15.1242
 HAQ  CB2   C  CH2    0  -0.479  41.8502  60.9304  13.9786
 HAQ  CG2   C  CR6    0  -0.008  42.7564  62.0318  14.4330
 HAQ  CD1   C  CR6    0   0.358  43.0478  61.8804  15.7966
 HAQ  CD2   C  CR16   0  -0.349  43.2669  63.0774  13.6987
 HAQ  CE1   C  CR6    0   0.100  43.9127  62.7652  16.4386
 HAQ  CE2   C  CR16   0  -0.249  44.0984  63.9979  14.3329
 HAQ  CZ    C  CR16   0  -0.314  44.4071  63.8273  15.6687
 HAQ  C2    C  C      0   0.418  42.9722  58.7887  14.8045
 HAQ  O2    O  O      0  -0.583  44.0631  58.8007  15.3978
 HAQ  OXT   O  OC    -1  -0.606  42.5738  57.9813  13.9432
 HAQ  H     H  HNH2   0   0.345  41.1085  60.5328  19.9738
 HAQ  H2    H  HNH2   0   0.340  42.5342  59.7994  20.1322
 HAQ  HA1   H  HCH1   0   0.259  42.0222  62.1830  18.5409
 HAQ  HB2   H  HCH2   0   0.255  44.3923  61.5376  19.6546
 HAQ  HB3   H  HCH2   0   0.241  44.5368  60.5574  18.2102
 HAQ  HG2   H  HCH2   0   0.250  44.0077  63.5501  18.4119
 HAQ  HG3   H  HCH2   0   0.257  45.4808  62.8010  17.8622
 HAQ  HA2   H  HCH1   0   0.255  40.9879  59.4653  15.3372
 HAQ  HB23  H  HCH2   0   0.257  42.1425  60.5019  13.0201
 HAQ  HB22  H  HCH2   0   0.257  40.8258  61.2977  13.8653
 HAQ  HD2   H  HCR6   0   0.246  43.0283  63.1771  12.6470
 HAQ  HE2   H  HCR6   0   0.246  44.5148  64.8314  13.7826
 HAQ  HZ    H  HCR6   0   0.246  45.0777  64.5305  16.1497

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
 HAQ  N    CA    single    1.458  0.019  1.458
 HAQ  N    H     single    0.860  0.020  0.860
 HAQ  N    H2    single    0.890  0.020  1.040
 HAQ  CA   CB    single    1.521  0.033  1.521
 HAQ  CA   C     single    1.525  0.021  1.525
 HAQ  CA   HA1   single    0.970  0.020  1.090
 HAQ  CB   CG    single    1.514  0.020  1.514
 HAQ  CB   HB2   single    0.970  0.020  1.090
 HAQ  CB   HB3   single    0.970  0.020  1.090
 HAQ  CG   CE1   single    1.506  0.020  1.506
 HAQ  CG   HG2   single    0.970  0.020  1.090
 HAQ  CG   HG3   single    0.970  0.020  1.090
 HAQ  C    O     double    1.231  0.020  1.231
 HAQ  C    N2    single    1.354  0.020  1.354
 HAQ  N2   CA2   single    1.464  0.020  1.464
 HAQ  N2   CD1   single    1.406  0.020  1.406
 HAQ  CA2  CB2   single    1.534  0.020  1.534
 HAQ  CA2  C2    single    1.550  0.020  1.550
 HAQ  CA2  HA2   single    0.970  0.020  1.090
 HAQ  CB2  CG2   single    1.497  0.020  1.497
 HAQ  CB2  HB23  single    0.970  0.020  1.090
 HAQ  CB2  HB22  single    0.970  0.020  1.090
 HAQ  CG2  CD1   aromatic  1.403  0.020  1.403
 HAQ  CG2  CD2   aromatic  1.376  0.020  1.376
 HAQ  CD1  CE1   aromatic  1.394  0.020  1.394
 HAQ  CD2  CE2   aromatic  1.393  0.020  1.393
 HAQ  CD2  HD2   single    0.930  0.020  1.080
 HAQ  CE1  CZ    aromatic  1.402  0.020  1.402
 HAQ  CE2  CZ    aromatic  1.382  0.020  1.382
 HAQ  CE2  HE2   single    0.930  0.020  1.080
 HAQ  CZ   HZ    single    0.930  0.020  1.080
 HAQ  C2   O2    deloc     1.242  0.020  1.242
 HAQ  C2   OXT   deloc     1.246  0.020  1.246

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
 HAQ  H2    N    H     105.30  3.000
 HAQ  H2    N    CA    109.61  3.000
 HAQ  H     N    CA    114.00  3.000
 HAQ  HA1   CA   C     107.43  3.000
 HAQ  HA1   CA   CB    108.18  3.000
 HAQ  C     CA   CB    110.50  1.500
 HAQ  HA1   CA   N     107.29  3.000
 HAQ  C     CA   N     111.00  2.800
 HAQ  CB    CA   N     110.40  1.500
 HAQ  HB3   CB   HB2   106.56  3.000
 HAQ  HB3   CB   CG    110.79  3.000
 HAQ  HB2   CB   CG    108.36  3.000
 HAQ  HB3   CB   CA    110.85  3.000
 HAQ  HB2   CB   CA    108.20  3.000
 HAQ  CG    CB   CA    111.88  3.000
 HAQ  HG3   CG   HG2   105.51  3.000
 HAQ  HG3   CG   CE1   108.11  3.000
 HAQ  HG2   CG   CE1   108.58  3.000
 HAQ  HG3   CG   CB    109.13  3.000
 HAQ  HG2   CG   CB    108.41  3.000
 HAQ  CE1   CG   CB    116.55  3.000
 HAQ  N2    C    O     120.77  3.000
 HAQ  N2    C    CA    118.03  3.000
 HAQ  O     C    CA    120.80  1.700
 HAQ  CD1   N2   CA2   109.62  3.000
 HAQ  CD1   N2   C     131.09  3.000
 HAQ  CA2   N2   C     119.28  3.000
 HAQ  HA2   CA2  C2    108.83  3.000
 HAQ  HA2   CA2  CB2   110.97  3.000
 HAQ  C2    CA2  CB2   111.85  3.000
 HAQ  HA2   CA2  N2    109.50  3.000
 HAQ  C2    CA2  N2    112.39  3.000
 HAQ  CB2   CA2  N2    103.22  3.000
 HAQ  HB22  CB2  HB23  106.98  3.000
 HAQ  HB22  CB2  CG2   110.56  3.000
 HAQ  HB23  CB2  CG2   113.20  3.000
 HAQ  HB22  CB2  CA2   111.36  3.000
 HAQ  HB23  CB2  CA2   112.21  3.000
 HAQ  CG2   CB2  CA2   102.61  3.000
 HAQ  CD2   CG2  CD1   121.59  3.000
 HAQ  CD2   CG2  CB2   128.44  3.000
 HAQ  CD1   CG2  CB2   109.97  3.000
 HAQ  CE1   CD1  CG2   120.54  3.000
 HAQ  CE1   CD1  N2    131.36  3.000
 HAQ  CG2   CD1  N2    108.06  3.000
 HAQ  HD2   CD2  CE2   120.85  3.000
 HAQ  HD2   CD2  CG2   120.43  3.000
 HAQ  CE2   CD2  CG2   118.72  3.000
 HAQ  CZ    CE1  CD1   116.53  3.000
 HAQ  CZ    CE1  CG    116.58  3.000
 HAQ  CD1   CE1  CG    126.88  3.000
 HAQ  HE2   CE2  CZ    120.05  3.000
 HAQ  HE2   CE2  CD2   120.47  3.000
 HAQ  CZ    CE2  CD2   119.47  3.000
 HAQ  HZ    CZ   CE2   119.15  3.000
 HAQ  HZ    CZ   CE1   117.77  3.000
 HAQ  CE2   CZ   CE1   123.07  3.000
 HAQ  OXT   C2   O2    128.12  3.000
 HAQ  OXT   C2   CA2   113.83  3.000
 HAQ  O2    C2   CA2   118.04  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
 HAQ  CONST_01  CZ   CE2  CD2  CG2    0.00   0.0  0
 HAQ  CONST_02  CE2  CD2  CG2  CD1    0.00   0.0  0
 HAQ  CONST_03  CE1  CZ   CE2  CD2    0.00   0.0  0
 HAQ  CONST_04  HD2  CD2  CG2  CB2    0.00   0.0  0
 HAQ  CONST_05  HE2  CE2  CD2  CG2  180.00   0.0  0
 HAQ  CONST_06  HZ   CZ   CE2  CD2  180.00   0.0  0
 HAQ  Var_01    CD1  CG2  CB2  CA2  -14.94  30.0  1

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
 HAQ  chir_01  CA   N   CB  C    negativ
 HAQ  chir_02  CA2  N2  C2  CB2  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
 HAQ  plan-1  CA   0.020
 HAQ  plan-1  C    0.020
 HAQ  plan-1  O    0.020
 HAQ  plan-1  N2   0.020
 HAQ  plan-1  CA2  0.020
 HAQ  plan-1  CD1  0.020
 HAQ  plan-2  CG   0.020
 HAQ  plan-2  N2   0.020
 HAQ  plan-2  CB2  0.020
 HAQ  plan-2  CG2  0.020
 HAQ  plan-2  CD1  0.020
 HAQ  plan-2  CD2  0.020
 HAQ  plan-2  CE1  0.020
 HAQ  plan-2  CE2  0.020
 HAQ  plan-2  CZ   0.020
 HAQ  plan-2  HD2  0.020
 HAQ  plan-2  HE2  0.020
 HAQ  plan-2  HZ   0.020
 HAQ  plan-3  CA2  0.020
 HAQ  plan-3  C2   0.020
 HAQ  plan-3  O2   0.020
 HAQ  plan-3  OXT  0.020

