# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:38:24 2020
#   Inital geometry file: a 60 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1Cc2c(O)noc2CN1
#
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
 HA5  HA5  'None                     '  ligand  21  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 PERFECT
;

data_comp_HA5
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
 HA5  N1    N  N     0  -0.228  57.2401  27.3282  47.0797
 HA5  O2    O  O     0  -0.354  58.3735  27.7937  46.4486
 HA5  C3    C  CR5   0   0.409  58.3570  27.3862  45.1825
 HA5  C4    C  CH2   0  -0.366  59.4196  27.7065  44.1991
 HA5  N5    N  NH1   0  -0.617  59.2364  26.7892  43.0850
 HA5  C6    C  CH1   0  -0.207  57.8790  26.7884  42.5702
 HA5  C7    C  C     0   0.538  57.8441  26.0850  41.2312
 HA5  O8    O  OH1   0  -0.590  56.6083  25.9935  40.7636
 HA5  O9    O  O     0  -0.430  58.8125  25.6704  40.6475
 HA5  C10   C  CH2   0  -0.482  56.9366  26.1034  43.5782
 HA5  C11   C  CR5   0  -0.166  57.2520  26.6629  44.9198
 HA5  C12   C  CR5   0   0.415  56.5850  26.6605  46.1718
 HA5  O13   O  OH1   0  -0.603  55.4303  26.0536  46.4007
 HA5  H4    H  HCH2  0   0.250  59.3464  28.7667  43.9133
 HA5  H4A   H  HCH2  0   0.280  60.4120  27.5568  44.6295
 HA5  HN5   H  HNH1  0   0.372  59.8901  27.0282  42.3517
 HA5  H6    H  HCH1  0   0.272  57.4956  27.8098  42.3986
 HA5  HO8   H  HOH1  0   0.488  56.6081  25.5419  39.9058
 HA5  H10   H  HCH2  0   0.268  55.8973  26.2944  43.3096
 HA5  H10A  H  HCH2  0   0.265  57.0843  25.0198  43.5638
 HA5  H8    H  HOH1  0   0.486  55.1584  26.1710  47.3205

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
 HA5  O2   N1    single  1.378  0.020  1.378
 HA5  C3   O2    single  1.330  0.020  1.330
 HA5  C4   C3    single  1.483  0.020  1.483
 HA5  C4   H4    single  0.970  0.020  1.090
 HA5  C4   H4A   single  0.970  0.020  1.090
 HA5  N5   C4    single  1.455  0.020  1.455
 HA5  N5   HN5   single  0.890  0.020  1.040
 HA5  C6   N5    single  1.452  0.020  1.452
 HA5  C6   C10   single  1.541  0.020  1.541
 HA5  C6   H6    single  0.970  0.020  1.090
 HA5  C7   C6    single  1.513  0.020  1.513
 HA5  O8   C7    single  1.325  0.020  1.325
 HA5  O8   HO8   single  0.850  0.020  0.980
 HA5  O9   C7    double  1.204  0.020  1.204
 HA5  C10  C11   single  1.487  0.020  1.487
 HA5  C10  H10   single  0.970  0.020  1.090
 HA5  C10  H10A  single  0.970  0.020  1.090
 HA5  C11  C3    double  1.347  0.020  1.347
 HA5  C11  C12   single  1.419  0.020  1.419
 HA5  C12  N1    double  1.303  0.020  1.303
 HA5  C12  O13   single  1.324  0.020  1.324
 HA5  O13  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
 HA5  C12   N1   O2   105.51  3.000
 HA5  C3    O2   N1   108.79  3.000
 HA5  C11   C3   C4   125.08  3.000
 HA5  C11   C3   O2   111.13  3.000
 HA5  C4    C3   O2   123.79  3.000
 HA5  H4A   C4   H4   107.15  3.000
 HA5  H4A   C4   N5   109.26  3.000
 HA5  H4    C4   N5   113.59  3.000
 HA5  N5    C4   C3   106.35  3.000
 HA5  H4A   C4   C3   111.12  3.000
 HA5  H4    C4   C3   109.43  3.000
 HA5  HN5   N5   C6   110.34  3.000
 HA5  C6    N5   C4   112.94  3.000
 HA5  HN5   N5   C4   108.97  3.000
 HA5  H6    C6   C10  107.49  3.000
 HA5  H6    C6   C7   106.53  3.000
 HA5  C10   C6   C7   110.99  3.000
 HA5  C7    C6   N5   109.61  3.000
 HA5  H6    C6   N5   112.28  3.000
 HA5  C10   C6   N5   109.89  3.000
 HA5  O9    C7   O8   123.73  3.000
 HA5  O9    C7   C6   124.79  3.000
 HA5  O8    C7   C6   111.48  3.000
 HA5  HO8   O8   C7   110.17  3.000
 HA5  H10A  C10  H10  107.40  3.000
 HA5  H10A  C10  C11  110.85  3.000
 HA5  H10   C10  C11  111.01  3.000
 HA5  H10A  C10  C6   110.45  3.000
 HA5  H10   C10  C6   110.12  3.000
 HA5  C11   C10  C6   107.05  3.000
 HA5  C12   C11  C10  134.09  3.000
 HA5  C12   C11  C3   102.39  3.000
 HA5  C10   C11  C3   123.50  3.000
 HA5  O13   C12  C11  124.28  3.000
 HA5  O13   C12  N1   123.54  3.000
 HA5  C11   C12  N1   112.18  3.000
 HA5  H8    O13  C12  110.74  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
 HA5  CONST_01  HO8  O8   C7   C6  180.00   0.0  0
 HA5  Var_01    N5   C4   C3   O2  164.16  30.0  1
 HA5  Var_02    C6   N5   C4   C3   51.95  30.0  1
 HA5  Var_03    C6   C10  C11  C3  -13.54  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
 HA5  chir_01  C6  N5  C10  C7  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
 HA5  plan-1  C6   0.020
 HA5  plan-1  C7   0.020
 HA5  plan-1  O8   0.020
 HA5  plan-1  O9   0.020
 HA5  plan-1  HO8  0.020
 HA5  plan-2  N1   0.020
 HA5  plan-2  O2   0.020
 HA5  plan-2  C3   0.020
 HA5  plan-2  C4   0.020
 HA5  plan-2  C10  0.020
 HA5  plan-2  C11  0.020
 HA5  plan-2  C12  0.020
 HA5  plan-2  O13  0.020

