# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:34:27 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=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
 HBI  HBI  2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one  ligand  30  17  .  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_HBI
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
 HBI  N1    N  N     0  -0.526  -1.1147   0.3924  -2.8279
 HBI  N2    N  NH2   0  -0.825  -0.1490   0.2787  -4.8965
 HBI  C2    C  CR6   0   0.701  -0.0710   0.1179  -3.5748
 HBI  N3    N  NR16  0  -0.716   1.1024  -0.3175  -3.0603
 HBI  C4    C  CR6   0   0.487   1.3514  -0.4682  -1.6896
 HBI  O4    O  OC    0  -0.498   2.4665  -0.8166  -1.3210
 HBI  C4A   C  CR66  0  -0.122   0.2168  -0.1868  -0.8827
 HBI  C8A   C  CR66  0   0.511  -0.9673   0.2183  -1.5035
 HBI  N8    N  NR16  0  -0.650  -2.0164   0.5070  -0.7198
 HBI  C7    C  C     0  -0.311  -2.0774  -0.0121   0.6280
 HBI  C6    C  CR6   0   0.171  -0.6828  -0.0022   1.2158
 HBI  N5    N  N     0  -0.372   0.3531  -0.1449   0.4954
 HBI  C9    C  CH1   0  -0.041  -0.5974   0.0606   2.7196
 HBI  O9    O  OH1   0  -0.662  -1.2796  -1.0573   3.2590
 HBI  C10   C  CH1   0   0.007   0.8299   0.2083   3.2586
 HBI  O10   O  OH1   0  -0.665   1.3782   1.4378   2.8297
 HBI  C11   C  CH3   0  -0.685   0.8805   0.0753   4.7734
 HBI  HN21  H  HNH2  0   0.415  -1.0349   0.5228  -5.3040
 HBI  HN22  H  HNH2  0   0.418   0.5862  -0.0147  -5.5159
 HBI  H3    H  HNR6  0   0.419   1.8748  -0.5162  -3.6825
 HBI  H8    H  HNR6  0   0.398  -2.8779   0.7708  -1.1715
 HBI  H71   H  H     0   0.248  -2.4810  -1.0340   0.6482
 HBI  H72   H  H     0   0.263  -2.7540   0.6076   1.2172
 HBI  H9    H  HCH1  0   0.235  -1.1729   0.9317   3.0610
 HBI  HO9   H  HOH1  0   0.449  -0.8190  -1.8572   2.9810
 HBI  H10   H  HCH1  0   0.223   1.4569  -0.5673   2.8093
 HBI  HO1   H  HOH1  0   0.440   0.9446   2.1460   3.3179
 HBI  H111  H  HCH3  0   0.237   1.8970   0.2475   5.1293
 HBI  H112  H  HCH3  0   0.219   0.2249   0.8045   5.2573
 HBI  H113  H  HCH3  0   0.232   0.5783  -0.9161   5.1062

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
 HBI  N1   C2    aromatic  1.312  0.020  1.312
 HBI  N1   C8A   aromatic  1.344  0.020  1.344
 HBI  N2   C2    single    1.334  0.020  1.334
 HBI  N2   HN21  single    0.860  0.020  1.020
 HBI  N2   HN22  single    0.860  0.020  1.020
 HBI  C2   N3    aromatic  1.353  0.020  1.353
 HBI  N3   C4    aromatic  1.401  0.020  1.401
 HBI  N3   H3    single    0.860  0.020  1.020
 HBI  C4   O4    double    1.225  0.020  1.225
 HBI  C4   C4A   aromatic  1.420  0.020  1.420
 HBI  C4A  C8A   aromatic  1.397  0.020  1.397
 HBI  C4A  N5    single    1.386  0.020  1.386
 HBI  C8A  N8    single    1.341  0.020  1.341
 HBI  N8   C7    single    1.446  0.020  1.446
 HBI  N8   H8    single    0.890  0.020  1.040
 HBI  C7   C6    single    1.513  0.020  1.513
 HBI  C7   H71   single    0.970  0.020  1.090
 HBI  C7   H72   single    0.970  0.020  1.090
 HBI  C6   N5    double    1.270  0.020  1.270
 HBI  C6   C9    single    1.508  0.020  1.508
 HBI  C9   O9    single    1.416  0.020  1.416
 HBI  C9   C10   single    1.533  0.020  1.533
 HBI  C9   H9    single    0.970  0.020  1.090
 HBI  O9   HO9   single    0.850  0.020  0.980
 HBI  C10  O10   single    1.413  0.020  1.413
 HBI  C10  C11   single    1.521  0.020  1.521
 HBI  C10  H10   single    0.970  0.020  1.090
 HBI  O10  HO1   single    0.850  0.020  0.980
 HBI  C11  H111  single    0.970  0.020  1.090
 HBI  C11  H112  single    0.970  0.020  1.090
 HBI  C11  H113  single    0.970  0.020  1.090

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
 HBI  C8A   N1   C2    116.52  3.000
 HBI  HN22  N2   HN21  117.76  3.000
 HBI  HN22  N2   C2    122.19  3.000
 HBI  HN21  N2   C2    118.85  3.000
 HBI  N3    C2   N2    117.79  3.000
 HBI  N3    C2   N1    122.72  3.000
 HBI  N2    C2   N1    119.49  3.000
 HBI  H3    N3   C4    116.41  3.000
 HBI  H3    N3   C2    119.44  3.000
 HBI  C4    N3   C2    124.09  3.000
 HBI  C4A   C4   O4    127.77  3.000
 HBI  C4A   C4   N3    113.11  3.000
 HBI  O4    C4   N3    119.12  3.000
 HBI  N5    C4A  C8A   121.11  3.000
 HBI  N5    C4A  C4    119.50  3.000
 HBI  C8A   C4A  C4    118.82  3.000
 HBI  N8    C8A  C4A   117.77  3.000
 HBI  N8    C8A  N1    117.54  3.000
 HBI  C4A   C8A  N1    124.64  3.000
 HBI  H8    N8   C7    118.41  3.000
 HBI  H8    N8   C8A   117.59  3.000
 HBI  C7    N8   C8A   120.04  3.000
 HBI  H72   C7   H71   106.90  3.000
 HBI  H72   C7   C6    110.99  3.000
 HBI  H71   C7   C6    109.72  3.000
 HBI  H72   C7   N8    109.02  3.000
 HBI  H71   C7   N8    111.50  3.000
 HBI  C6    C7   N8    108.71  3.000
 HBI  C9    C6   N5    121.62  3.000
 HBI  C9    C6   C7    116.10  3.000
 HBI  N5    C6   C7    122.05  3.000
 HBI  C6    N5   C4A   119.17  3.000
 HBI  H9    C9   C10   107.59  3.000
 HBI  H9    C9   O9    104.78  3.000
 HBI  C10   C9   O9    112.99  3.000
 HBI  H9    C9   C6    108.26  3.000
 HBI  C10   C9   C6    114.05  3.000
 HBI  O9    C9   C6    108.64  3.000
 HBI  HO9   O9   C9    108.36  3.000
 HBI  H10   C10  C11   109.14  3.000
 HBI  H10   C10  O10   105.65  3.000
 HBI  C11   C10  O10   111.43  3.000
 HBI  H10   C10  C9    108.72  3.000
 HBI  C11   C10  C9    111.88  3.000
 HBI  O10   C10  C9    109.78  3.000
 HBI  HO1   O10  C10   108.14  3.000
 HBI  H113  C11  H112  107.80  3.000
 HBI  H113  C11  H111  107.62  3.000
 HBI  H112  C11  H111  108.01  3.000
 HBI  H113  C11  C10   112.01  3.000
 HBI  H112  C11  C10   111.24  3.000
 HBI  H111  C11  C10   110.00  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
 HBI  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 HBI  CONST_02  C4    C4A  C8A  N1     0.00   0.0  0
 HBI  CONST_03  C4A   C8A  N1   C2     0.00   0.0  0
 HBI  CONST_04  C4A   C4   N3   C2     0.00   0.0  0
 HBI  CONST_05  C8A   N1   C2   N3     0.00   0.0  0
 HBI  CONST_06  C8A   C4A  C4   N3     0.00   0.0  0
 HBI  CONST_07  C8A   N1   C2   N2   180.00   0.0  0
 HBI  CONST_08  C4    N3   C2   N2   180.00   0.0  0
 HBI  CONST_09  O4    C4   N3   C2   180.00   0.0  0
 HBI  CONST_10  C8A   C4A  C4   O4   180.00   0.0  0
 HBI  CONST_11  N5    C4A  C4   O4     0.00   0.0  0
 HBI  CONST_12  H3    N3   C2   N1   180.00   0.0  0
 HBI  CONST_13  HN21  N2   C2   N1     0.00   0.0  0
 HBI  CONST_14  HN22  N2   C2   N1   180.00   0.0  0
 HBI  Var_01    C7    N8   C8A  N1   161.82  30.0  1
 HBI  Var_02    C7    C6   N5   C4A    6.13  30.0  1
 HBI  Var_03    C6    C7   N8   C8A   37.19  30.0  1
 HBI  Var_04    N5    C6   C7   N8   -30.28  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
 HBI  chir_01  C9   C6   O9  C10  negativ
 HBI  chir_02  C10  O10  C9  C11  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
 HBI  plan-1  N2    0.020
 HBI  plan-1  C2    0.020
 HBI  plan-1  HN21  0.020
 HBI  plan-1  HN22  0.020
 HBI  plan-2  N1    0.020
 HBI  plan-2  N2    0.020
 HBI  plan-2  C2    0.020
 HBI  plan-2  N3    0.020
 HBI  plan-2  C4    0.020
 HBI  plan-2  O4    0.020
 HBI  plan-2  C4A   0.020
 HBI  plan-2  C8A   0.020
 HBI  plan-2  N8    0.020
 HBI  plan-2  N5    0.020
 HBI  plan-2  H3    0.020

