# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 03:32:07 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(nc2C(=O)N1)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
 HHS  HHS  '2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid'  ligand  19  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HHS
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
 HHS  N1    N  N      0  -0.505  -2.0629  -1.3367  -0.0204
 HHS  C2    C  CR6    0   0.695  -2.9647  -0.3938  -0.0038
 HHS  N2    N  NH2    0  -0.821  -4.2597  -0.7075   0.0216
 HHS  N3    N  NR16   0  -0.714  -2.6561   0.9389   0.0073
 HHS  C4    C  CR6    0   0.534  -1.3717   1.4409   0.0049
 HHS  O4    O  O      0  -0.439  -1.1575   2.6347   0.0173
 HHS  N5    N  N      0  -0.351   0.9228   0.7495  -0.0255
 HHS  C6A   C  C      0  -0.026   1.8306  -0.2044  -0.0451
 HHS  O6A   O  OC    -1  -0.585   3.5792   1.3757  -0.0912
 HHS  O6B   O  O      0  -0.588   4.1001  -0.7966  -0.0429
 HHS  C6    C  C      0   0.389   3.3094   0.1662  -0.0608
 HHS  C7    C  C1     0  -0.079   1.4195  -1.5514  -0.0534
 HHS  N8    N  N      0  -0.389   0.1603  -1.9249  -0.0457
 HHS  C9    C  CR6    0   0.390  -0.7668  -0.9544  -0.0260
 HHS  C10   C  CR6    0  -0.052  -0.3543   0.3897  -0.0149
 HHS  HN2   H  HNH2   0   0.418  -4.5222  -1.6745  -0.0637
 HHS  HN2A  H  HNH2   0   0.420  -4.9837  -0.0166  -0.0740
 HHS  HN3   H  HNR6   0   0.431  -3.4067   1.6182   0.0226
 HHS  H7    H  H      0   0.272   2.1637  -2.3378  -0.0687

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
 HHS  C9   N1    single    1.351  0.020  1.351
 HHS  N1   C2    double    1.305  0.020  1.305
 HHS  C2   N3    single    1.368  0.020  1.368
 HHS  C2   N2    single    1.333  0.020  1.333
 HHS  N2   HN2   single    0.860  0.020  1.020
 HHS  N2   HN2A  single    0.860  0.020  1.020
 HHS  C4   N3    single    1.379  0.020  1.379
 HHS  N3   HN3   single    0.860  0.020  1.020
 HHS  C10  C4    single    1.463  0.020  1.463
 HHS  C4   O4    double    1.213  0.020  1.213
 HHS  C6A  N5    aromatic  1.317  0.020  1.317
 HHS  N5   C10   aromatic  1.327  0.020  1.327
 HHS  C6   C6A   single    1.525  0.020  1.525
 HHS  C7   C6A   aromatic  1.408  0.020  1.408
 HHS  C6   O6A   deloc     1.240  0.020  1.240
 HHS  O6B  C6    deloc     1.246  0.020  1.246
 HHS  C7   N8    aromatic  1.314  0.020  1.314
 HHS  C7   H7    single    0.930  0.020  1.080
 HHS  N8   C9    aromatic  1.342  0.020  1.342
 HHS  C9   C10   aromatic  1.406  0.020  1.406

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
 HHS  C9    N1   C2   117.29  3.000
 HHS  N3    C2   N2   116.63  3.000
 HHS  N2    C2   N1   120.12  3.000
 HHS  N3    C2   N1   123.24  3.000
 HHS  HN2A  N2   HN2  117.70  3.000
 HHS  HN2A  N2   C2   122.43  3.000
 HHS  HN2   N2   C2   118.57  3.000
 HHS  HN3   N3   C4   116.50  3.000
 HHS  HN3   N3   C2   119.12  3.000
 HHS  C4    N3   C2   124.38  3.000
 HHS  C10   C4   O4   125.77  3.000
 HHS  O4    C4   N3   121.52  3.000
 HHS  C10   C4   N3   112.71  3.000
 HHS  C10   N5   C6A  117.85  3.000
 HHS  C7    C6A  C6   121.03  3.000
 HHS  C7    C6A  N5   119.45  3.000
 HHS  C6    C6A  N5   119.52  3.000
 HHS  O6B   C6   O6A  128.04  3.000
 HHS  O6B   C6   C6A  115.31  3.000
 HHS  O6A   C6   C6A  116.65  3.000
 HHS  H7    C7   N8   116.90  3.000
 HHS  H7    C7   C6A  119.61  3.000
 HHS  N8    C7   C6A  123.48  3.000
 HHS  C9    N8   C7   117.17  3.000
 HHS  C10   C9   N8   119.25  3.000
 HHS  C10   C9   N1   123.49  3.000
 HHS  N8    C9   N1   117.25  3.000
 HHS  C9    C10  N5   122.79  3.000
 HHS  C9    C10  C4   118.88  3.000
 HHS  N5    C10  C4   118.33  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
 HHS  CONST_01  N8    C7   C6A  N5     0.00   0.0  0
 HHS  CONST_02  N8    C9   C10  N5     0.00   0.0  0
 HHS  CONST_03  C9    C10  N5   C6A    0.00   0.0  0
 HHS  CONST_04  C9    N8   C7   C6A    0.00   0.0  0
 HHS  CONST_05  C10   N5   C6A  C7     0.00   0.0  0
 HHS  CONST_06  C10   C9   N8   C7     0.00   0.0  0
 HHS  CONST_07  C4    N3   C2   N1     0.00   0.0  0
 HHS  CONST_08  C10   C4   N3   C2     0.00   0.0  0
 HHS  CONST_09  C9    N1   C2   N3     0.00   0.0  0
 HHS  CONST_10  C10   N5   C6A  C6   180.00   0.0  0
 HHS  CONST_11  N8    C7   C6A  C6   180.00   0.0  0
 HHS  CONST_12  O4    C4   N3   C2   180.00   0.0  0
 HHS  CONST_13  C9    N1   C2   N2   180.00   0.0  0
 HHS  CONST_14  C4    N3   C2   N2   180.00   0.0  0
 HHS  CONST_15  H7    C7   C6A  N5   180.00   0.0  0
 HHS  CONST_16  HN3   N3   C2   N1   180.00   0.0  0
 HHS  CONST_17  HN2   N2   C2   N1     0.00   0.0  0
 HHS  CONST_18  HN2A  N2   C2   N1   180.00   0.0  0
 HHS  Var_01    O6A   C6   C6A  N5    -1.93  30.0  2

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
 HHS  plan-1  N1    0.020
 HHS  plan-1  C2    0.020
 HHS  plan-1  N2    0.020
 HHS  plan-1  N3    0.020
 HHS  plan-1  C4    0.020
 HHS  plan-1  O4    0.020
 HHS  plan-1  N5    0.020
 HHS  plan-1  C6A   0.020
 HHS  plan-1  C6    0.020
 HHS  plan-1  C7    0.020
 HHS  plan-1  N8    0.020
 HHS  plan-1  C9    0.020
 HHS  plan-1  C10   0.020
 HHS  plan-1  HN2   0.020
 HHS  plan-1  HN2A  0.020
 HHS  plan-1  HN3   0.020
 HHS  plan-1  H7    0.020
 HHS  plan-2  C6A   0.020
 HHS  plan-2  O6A   0.020
 HHS  plan-2  O6B   0.020
 HHS  plan-2  C6    0.020

