# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:19:49 2020
#   Inital geometry file: a 60 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1NCCc2c(O)noc12
#
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
 HA7  HA7  'None                     '  ligand  20  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HA7
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
 HA7  C1   C  CR5    0   0.411  63.2765  66.4789  50.8172
 HA7  N1   N  N      0  -0.240  62.0982  66.1443  51.2631
 HA7  O1   O  O      0  -0.352  61.8642  66.9780  52.3358
 HA7  C2   C  CR5    0  -0.187  63.8598  67.5277  51.5692
 HA7  N2   N  NH1    0  -0.572  64.0284  69.8054  53.1401
 HA7  C3   C  CH2    0  -0.510  65.1325  68.2918  51.4567
 HA7  C4   C  CH2    0  -0.330  65.2675  69.1798  52.7053
 HA7  O4   O  OH1    0  -0.610  63.8532  65.8933  49.7744
 HA7  C5   C  CH1    0  -0.350  63.0056  68.8526  53.5351
 HA7  C6   C  CR5    0   0.428  62.9125  67.7838  52.5004
 HA7  C7   C  C      0   0.426  63.2303  68.2348  54.9529
 HA7  HN2  H  HNH1   0   0.345  63.6668  70.3890  52.3953
 HA7  H3   H  HCH2   0   0.245  65.9976  67.6284  51.3807
 HA7  H3A  H  HCH2   0   0.240  65.1286  68.9032  50.5488
 HA7  H4   H  HCH2   0   0.234  65.6483  68.5828  53.5363
 HA7  H4A  H  HCH2   0   0.239  66.0058  69.9616  52.5198
 HA7  H5   H  HCH1   0   0.280  62.0510  69.3901  53.5875
 HA7  H8   H  HOH1   0   0.481  63.2801  65.2043  49.4134
 HA7  O2   O  O      0  -0.597  62.5198  67.2444  55.1996
 HA7  O3   O  OC    -1  -0.582  64.0538  68.7884  55.6938

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
 HA7  C1  N1   double  1.304  0.020  1.304
 HA7  C1  C2   single  1.416  0.020  1.416
 HA7  N1  O1   single  1.379  0.020  1.379
 HA7  O1  C6   single  1.332  0.020  1.332
 HA7  C2  C6   double  1.353  0.020  1.353
 HA7  N2  C5   single  1.453  0.020  1.453
 HA7  N2  HN2  single  0.890  0.020  1.040
 HA7  C3  C2   single  1.489  0.020  1.489
 HA7  C3  C4   single  1.538  0.020  1.538
 HA7  C3  H3   single  0.970  0.020  1.090
 HA7  C3  H3A  single  0.970  0.020  1.090
 HA7  C4  N2   single  1.455  0.020  1.455
 HA7  C4  H4   single  0.970  0.020  1.090
 HA7  C4  H4A  single  0.970  0.020  1.090
 HA7  O4  C1   single  1.328  0.020  1.328
 HA7  C5  C7   single  1.563  0.020  1.563
 HA7  C5  H5   single  0.970  0.020  1.090
 HA7  C6  C5   single  1.491  0.020  1.491
 HA7  C7  O2   deloc   1.244  0.020  1.244
 HA7  C7  O3   deloc   1.238  0.020  1.238
 HA7  O4  H8   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
 HA7  O4   C1  C2  124.39  3.000
 HA7  O4   C1  N1  123.23  3.000
 HA7  C2   C1  N1  112.38  3.000
 HA7  O1   N1  C1  105.33  3.000
 HA7  C6   O1  N1  109.17  3.000
 HA7  C6   C2  C3  123.61  3.000
 HA7  C3   C2  C1  133.80  3.000
 HA7  C6   C2  C1  102.55  3.000
 HA7  HN2  N2  C5  109.06  3.000
 HA7  HN2  N2  C4  109.40  3.000
 HA7  C5   N2  C4  113.52  3.000
 HA7  H3A  C3  H3  106.51  3.000
 HA7  H3A  C3  C4  110.56  3.000
 HA7  H3   C3  C4  109.72  3.000
 HA7  H3A  C3  C2  110.26  3.000
 HA7  H3   C3  C2  111.74  3.000
 HA7  C4   C3  C2  108.06  3.000
 HA7  H4A  C4  H4  106.56  3.000
 HA7  H4A  C4  C3  109.58  3.000
 HA7  H4   C4  C3  109.44  3.000
 HA7  H4A  C4  N2  108.60  3.000
 HA7  H4   C4  N2  107.74  3.000
 HA7  C3   C4  N2  114.60  3.000
 HA7  H8   O4  C1  110.51  3.000
 HA7  H5   C5  C7  105.99  3.000
 HA7  H5   C5  C6  109.28  3.000
 HA7  C7   C5  C6  110.81  3.000
 HA7  C6   C5  N2  109.00  3.000
 HA7  H5   C5  N2  107.72  3.000
 HA7  C7   C5  N2  113.88  3.000
 HA7  C5   C6  C2  124.74  3.000
 HA7  C5   C6  O1  124.65  3.000
 HA7  C2   C6  O1  110.58  3.000
 HA7  C5   C7  O3  117.49  3.000
 HA7  O3   C7  O2  128.12  3.000
 HA7  C5   C7  O2  114.37  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
 HA7  Var_01  C4  C3  C2  C1  -172.37  30.0  1
 HA7  Var_02  N2  C4  C3  C2   -40.32  30.0  1
 HA7  Var_03  C5  N2  C4  C3    62.43  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
 HA7  chir_01  C5  N2  C7  C6  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
 HA7  plan-1  C5  0.020
 HA7  plan-1  C7  0.020
 HA7  plan-1  O2  0.020
 HA7  plan-1  O3  0.020
 HA7  plan-2  C1  0.020
 HA7  plan-2  N1  0.020
 HA7  plan-2  O1  0.020
 HA7  plan-2  C2  0.020
 HA7  plan-2  C3  0.020
 HA7  plan-2  O4  0.020
 HA7  plan-2  C5  0.020
 HA7  plan-2  C6  0.020

