# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:43:23 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  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_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  -0.234  57.2045  27.2764  47.0657
 HA5  O2    O  O      0  -0.358  58.3508  27.7164  46.4393
 HA5  C3    C  CR5    0   0.399  58.3205  27.3258  45.1661
 HA5  C4    C  CH2    0  -0.360  59.3961  27.6212  44.1859
 HA5  N5    N  NH1    0  -0.615  59.1841  26.7101  43.0769
 HA5  C6    C  CH1    0  -0.241  57.8300  26.7606  42.5439
 HA5  C7    C  C      0   0.423  57.7645  26.1194  41.1412
 HA5  O8    O  OC    -1  -0.603  56.6419  25.7349  40.7644
 HA5  O9    O  O      0  -0.602  58.8273  26.0784  40.4911
 HA5  C10   C  CH2    0  -0.473  56.8673  26.1068  43.5403
 HA5  C11   C  CR5    0  -0.162  57.1932  26.6384  44.8938
 HA5  C12   C  CR5    0   0.406  56.5307  26.6403  46.1482
 HA5  O13   O  OH1    0  -0.606  55.3576  26.0648  46.3750
 HA5  H4    H  HCH2   0   0.233  59.3467  28.6858  43.9043
 HA5  H4A   H  HCH2   0   0.265  60.3829  27.4525  44.6247
 HA5  HN5   H  HNH1   0   0.353  59.8332  26.9084  42.3278
 HA5  H6    H  HCH1   0   0.213  57.4965  27.8094  42.4160
 HA5  H10   H  HCH2   0   0.242  55.8364  26.3333  43.2669
 HA5  H10A  H  HCH2   0   0.238  56.9717  25.0181  43.5160
 HA5  H8    H  HOH1   0   0.483  55.0963  26.1770  47.2984

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  1.332  0.020  1.332
 HA5  C4   C3    single  1.485  0.020  1.485
 HA5  C4   H4    single  0.970  0.020  1.090
 HA5  C4   H4A   single  0.970  0.020  1.090
 HA5  N5   C4    single  1.451  0.020  1.451
 HA5  N5   HN5   single  0.890  0.020  1.040
 HA5  C6   N5    single  1.456  0.020  1.456
 HA5  C6   C10   single  1.532  0.020  1.532
 HA5  C6   H6    single  0.970  0.020  1.090
 HA5  C7   C6    single  1.544  0.020  1.544
 HA5  O8   C7    deloc   1.245  0.020  1.245
 HA5  O9   C7    deloc   1.247  0.020  1.247
 HA5  C10  C11   single  1.490  0.020  1.490
 HA5  C10  H10   single  0.970  0.020  1.090
 HA5  C10  H10A  single  0.970  0.020  1.090
 HA5  C11  C3    double  1.348  0.020  1.348
 HA5  C11  C12   single  1.419  0.020  1.419
 HA5  C12  N1    double  1.304  0.020  1.304
 HA5  C12  O13   single  1.326  0.020  1.326
 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   105.41  3.000
 HA5  C3    O2   N1   108.77  3.000
 HA5  C11   C3   C4   125.02  3.000
 HA5  C11   C3   O2   111.20  3.000
 HA5  C4    C3   O2   123.78  3.000
 HA5  H4A   C4   H4   106.98  3.000
 HA5  H4A   C4   N5   109.99  3.000
 HA5  H4    C4   N5   113.87  3.000
 HA5  N5    C4   C3   105.89  3.000
 HA5  H4A   C4   C3   110.99  3.000
 HA5  H4    C4   C3   109.17  3.000
 HA5  HN5   N5   C6   108.61  3.000
 HA5  C6    N5   C4   113.20  3.000
 HA5  HN5   N5   C4   110.45  3.000
 HA5  H6    C6   C10  106.85  3.000
 HA5  H6    C6   C7   105.99  3.000
 HA5  C10   C6   C7   112.78  3.000
 HA5  C7    C6   N5   110.96  3.000
 HA5  H6    C6   N5   110.79  3.000
 HA5  C10   C6   N5   109.36  3.000
 HA5  O9    C7   O8   126.93  3.000
 HA5  O9    C7   C6   116.83  3.000
 HA5  O8    C7   C6   116.20  3.000
 HA5  H10A  C10  H10  106.94  3.000
 HA5  H10A  C10  C11  110.75  3.000
 HA5  H10   C10  C11  111.13  3.000
 HA5  H10A  C10  C6   110.50  3.000
 HA5  H10   C10  C6   110.02  3.000
 HA5  C11   C10  C6   107.53  3.000
 HA5  C12   C11  C10  134.55  3.000
 HA5  C12   C11  C3   102.20  3.000
 HA5  C10   C11  C3   123.24  3.000
 HA5  O13   C12  C11  124.32  3.000
 HA5  O13   C12  N1   123.26  3.000
 HA5  C11   C12  N1   112.42  3.000
 HA5  H8    O13  C12  110.63  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  Var_01  N5  C4   C3   O2  163.33  30.0  1
 HA5  Var_02  C6  N5   C4   C3   52.93  30.0  1
 HA5  Var_03  C6  C10  C11  C3  -13.12  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-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

