# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:53:38 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-amino-6-(hydroxymethyl)pteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(CO)nc2C(=O)N1
#
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
 HHR  HHR  2-amino-6-(hydroxymethyl)pteridin-4(3H)-one  ligand  21  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HHR
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
 HHR  C7    C  CR16  0  -0.095   1.2828  -0.0095  -1.8544
 HHR  N8    N  N     0  -0.384   1.7888  -0.0106  -0.6416
 HHR  C9    C  CR66  0   0.388   0.9346   0.0015   0.3915
 HHR  N1    N  N     0  -0.505   1.4642  -0.0022   1.6354
 HHR  C2    C  CR6   0   0.697   0.6314   0.0106   2.6387
 HHR  N2    N  NH2   0  -0.822   1.0893   0.0216   3.8896
 HHR  C10   C  CR66  0  -0.043  -0.4468   0.0156   0.1365
 HHR  C4    C  CR6   0   0.537  -1.3757   0.0313   1.2678
 HHR  N3    N  NR16  0  -0.715  -0.7292   0.0275   2.4846
 HHR  O4    O  OC    0  -0.437  -2.5856   0.0475   1.1890
 HHR  N5    N  N     0  -0.370  -0.9464   0.0160  -1.0918
 HHR  C6    C  CR6   0   0.125  -0.1016   0.0032  -2.1007
 HHR  C6A   C  CH2   0  -0.189  -0.6942   0.0067  -3.4804
 HHR  O6A   O  OH1   0  -0.665   0.3315  -0.0325  -4.4352
 HHR  H71   H  HCR6  0   0.280   1.9902  -0.0192  -2.6737
 HHR  HN21  H  HNH2  0   0.418   2.0809  -0.0445   4.0423
 HHR  HN22  H  HNH2  0   0.421   0.4849  -0.0601   4.6887
 HHR  HN3   H  HNR6  0   0.432  -1.3183   0.0439   3.3081
 HHR  H6A1  H  HCH2  0   0.229  -1.3712  -0.8533  -3.5644
 HHR  H6A2  H  HCH2  0   0.230  -1.3192   0.9037  -3.5824
 HHR  HO6   H  HOH1  0   0.468  -0.0703  -0.0243  -5.3084

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
 HHR  C7   N8    aromatic  1.314  0.020  1.314
 HHR  C7   C6    aromatic  1.406  0.020  1.406
 HHR  C7   H71   single    0.930  0.020  1.080
 HHR  N8   C9    aromatic  1.341  0.020  1.341
 HHR  C9   N1    aromatic  1.352  0.020  1.352
 HHR  C9   C10   aromatic  1.405  0.020  1.405
 HHR  N1   C2    aromatic  1.304  0.020  1.304
 HHR  C2   N2    single    1.332  0.020  1.332
 HHR  C2   N3    aromatic  1.369  0.020  1.369
 HHR  N2   HN21  single    0.860  0.020  1.020
 HHR  N2   HN22  single    0.860  0.020  1.020
 HHR  C10  C4    aromatic  1.464  0.020  1.464
 HHR  C10  N5    aromatic  1.326  0.020  1.326
 HHR  C4   N3    aromatic  1.378  0.020  1.378
 HHR  C4   O4    double    1.213  0.020  1.213
 HHR  N3   HN3   single    0.860  0.020  1.020
 HHR  N5   C6    aromatic  1.316  0.020  1.316
 HHR  C6   C6A   single    1.502  0.020  1.502
 HHR  C6A  O6A   single    1.402  0.020  1.402
 HHR  C6A  H6A1  single    0.970  0.020  1.090
 HHR  C6A  H6A2  single    0.970  0.020  1.090
 HHR  O6A  HO6   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
 HHR  H71   C7   C6    120.73  3.000
 HHR  H71   C7   N8    116.54  3.000
 HHR  C6    C7   N8    122.74  3.000
 HHR  C9    N8   C7    117.77  3.000
 HHR  C10   C9   N1    123.52  3.000
 HHR  C10   C9   N8    119.13  3.000
 HHR  N1    C9   N8    117.35  3.000
 HHR  C2    N1   C9    117.24  3.000
 HHR  N3    C2   N2    116.55  3.000
 HHR  N3    C2   N1    123.24  3.000
 HHR  N2    C2   N1    120.21  3.000
 HHR  HN22  N2   HN21  117.83  3.000
 HHR  HN22  N2   C2    122.63  3.000
 HHR  HN21  N2   C2    118.75  3.000
 HHR  N5    C10  C4    118.48  3.000
 HHR  N5    C10  C9    122.59  3.000
 HHR  C4    C10  C9    118.93  3.000
 HHR  O4    C4   N3    121.70  3.000
 HHR  O4    C4   C10   125.67  3.000
 HHR  N3    C4   C10   112.63  3.000
 HHR  HN3   N3   C4    116.43  3.000
 HHR  HN3   N3   C2    119.13  3.000
 HHR  C4    N3   C2    124.44  3.000
 HHR  C6    N5   C10   117.92  3.000
 HHR  C6A   C6   N5    116.81  3.000
 HHR  C6A   C6   C7    123.33  3.000
 HHR  N5    C6   C7    119.86  3.000
 HHR  H6A2  C6A  H6A1  106.37  3.000
 HHR  H6A2  C6A  O6A   112.09  3.000
 HHR  H6A1  C6A  O6A   112.16  3.000
 HHR  H6A2  C6A  C6    108.17  3.000
 HHR  H6A1  C6A  C6    108.17  3.000
 HHR  O6A   C6A  C6    109.69  3.000
 HHR  HO6   O6A  C6A   108.22  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
 HHR  CONST_01  N1    C9   N8   C7   180.00   0.0  0
 HHR  CONST_02  C10   C9   N8   C7     0.00   0.0  0
 HHR  CONST_03  C10   N5   C6   C7     0.00   0.0  0
 HHR  CONST_04  N5    C6   C7   N8     0.00   0.0  0
 HHR  CONST_05  C2    N1   C9   N8   180.00   0.0  0
 HHR  CONST_06  C4    C10  C9   N8   180.00   0.0  0
 HHR  CONST_07  N5    C10  C9   N8     0.00   0.0  0
 HHR  CONST_08  C6    C7   N8   C9     0.00   0.0  0
 HHR  CONST_09  N3    C2   N1   C9     0.00   0.0  0
 HHR  CONST_10  N3    C4   C10  C9     0.00   0.0  0
 HHR  CONST_11  C6    N5   C10  C9     0.00   0.0  0
 HHR  CONST_12  C4    C10  C9   N1     0.00   0.0  0
 HHR  CONST_13  N5    C10  C9   N1   180.00   0.0  0
 HHR  CONST_14  C4    N3   C2   N1     0.00   0.0  0
 HHR  CONST_15  C10   C9   N1   C2     0.00   0.0  0
 HHR  CONST_16  C10   C4   N3   C2     0.00   0.0  0
 HHR  CONST_17  C6    N5   C10  C4   180.00   0.0  0
 HHR  CONST_18  N5    C10  C4   N3   180.00   0.0  0
 HHR  CONST_19  C6A   C6   C7   N8   180.00   0.0  0
 HHR  CONST_20  N2    C2   N1   C9   180.00   0.0  0
 HHR  CONST_21  O4    C4   C10  C9   180.00   0.0  0
 HHR  CONST_22  O4    C4   N3   C2   180.00   0.0  0
 HHR  CONST_23  C4    N3   C2   N2   180.00   0.0  0
 HHR  CONST_24  C6A   C6   N5   C10  180.00   0.0  0
 HHR  CONST_25  N5    C10  C4   O4     0.00   0.0  0
 HHR  CONST_26  H71   C7   N8   C9   180.00   0.0  0
 HHR  CONST_27  HN3   N3   C2   N1   180.00   0.0  0
 HHR  CONST_28  HN21  N2   C2   N1     0.00   0.0  0
 HHR  CONST_29  HN22  N2   C2   N1   180.00   0.0  0
 HHR  Var_01    O6A   C6A  C6   C7     1.22  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
 HHR  plan-1  C7    0.020
 HHR  plan-1  N8    0.020
 HHR  plan-1  C9    0.020
 HHR  plan-1  N1    0.020
 HHR  plan-1  C2    0.020
 HHR  plan-1  N2    0.020
 HHR  plan-1  C10   0.020
 HHR  plan-1  C4    0.020
 HHR  plan-1  N3    0.020
 HHR  plan-1  O4    0.020
 HHR  plan-1  N5    0.020
 HHR  plan-1  C6    0.020
 HHR  plan-1  C6A   0.020
 HHR  plan-1  H71   0.020
 HHR  plan-1  HN3   0.020
 HHR  plan-2  C2    0.020
 HHR  plan-2  N2    0.020
 HHR  plan-2  HN21  0.020
 HHR  plan-2  HN22  0.020

