# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:05:13 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2NC(=O)N=C(N)n2n1
#
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
 BTY  BTY  4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one  ligand  19  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTY
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
 BTY  C1    C  CR6   0   0.704  -0.7686  -1.2513  -0.0469
 BTY  C3    C  CR6   0   0.541  -2.1540   0.6113   0.0425
 BTY  C5    C  CR56  0   0.719   0.2281   0.9068   0.0563
 BTY  C8    C  CR5   0   0.328   2.3246   0.2490   0.0237
 BTY  O12   O  O     0  -0.491  -3.2606   1.1202   0.0683
 BTY  N2    N  N     0  -0.531  -1.9659  -0.7362  -0.0221
 BTY  N4    N  NR16  0  -0.740  -1.0259   1.4203   0.0787
 BTY  C9    C  CR15  0  -0.570   1.5022   1.4050   0.0794
 BTY  C10   C  CH3   0  -0.733   3.8111   0.2202   0.0203
 BTY  N7    N  N     0  -0.330   1.6237  -0.8617  -0.0288
 BTY  N6    N  N     0  -0.422   0.3385  -0.4461  -0.0084
 BTY  N11   N  NH2   0  -0.807  -0.5575  -2.5535  -0.1086
 BTY  HN4   H  HNR6  0   0.429  -1.1503   2.4209   0.1310
 BTY  H9    H  HCR5  0   0.280   1.8098   2.4358   0.1264
 BTY  H101  H  HCH3  0   0.257   4.2089   0.6814   0.9245
 BTY  H102  H  HCH3  0   0.255   4.1815  -0.8013  -0.0381
 BTY  H103  H  HCH3  0   0.257   4.2053   0.7792  -0.8287
 BTY  H111  H  HNH2  0   0.425  -1.3433  -3.1796  -0.1541
 BTY  H112  H  HNH2  0   0.429   0.3743  -2.9336  -0.1370

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
 BTY  C1   N2    double    1.304  0.020  1.304
 BTY  C1   N6    single    1.369  0.020  1.369
 BTY  C1   N11   single    1.321  0.020  1.321
 BTY  C3   O12   double    1.218  0.020  1.218
 BTY  C3   N2    single    1.362  0.020  1.362
 BTY  C3   N4    single    1.389  0.020  1.389
 BTY  C5   N4    single    1.355  0.020  1.355
 BTY  C5   C9    aromatic  1.368  0.020  1.368
 BTY  C5   N6    aromatic  1.359  0.020  1.359
 BTY  C8   C9    aromatic  1.420  0.020  1.420
 BTY  C8   C10   single    1.487  0.020  1.487
 BTY  C8   N7    aromatic  1.314  0.020  1.314
 BTY  N7   N6    aromatic  1.351  0.020  1.351
 BTY  N4   HN4   single    0.860  0.020  1.020
 BTY  C9   H9    single    0.930  0.020  1.080
 BTY  C10  H101  single    0.970  0.020  1.090
 BTY  C10  H102  single    0.970  0.020  1.090
 BTY  C10  H103  single    0.970  0.020  1.090
 BTY  N11  H111  single    0.860  0.020  1.020
 BTY  N11  H112  single    0.860  0.020  1.020

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
 BTY  N11   C1   N6    116.86  3.000
 BTY  N11   C1   N2    122.50  3.000
 BTY  N6    C1   N2    120.64  3.000
 BTY  N4    C3   N2    117.74  3.000
 BTY  N4    C3   O12   119.60  3.000
 BTY  N2    C3   O12   122.66  3.000
 BTY  N6    C5   C9    106.72  3.000
 BTY  N6    C5   N4    116.95  3.000
 BTY  C9    C5   N4    136.33  3.000
 BTY  N7    C8   C10   121.11  3.000
 BTY  N7    C8   C9    112.38  3.000
 BTY  C10   C8   C9    126.52  3.000
 BTY  C3    N2   C1    121.24  3.000
 BTY  HN4   N4   C5    119.36  3.000
 BTY  HN4   N4   C3    118.60  3.000
 BTY  C5    N4   C3    122.04  3.000
 BTY  H9    C9   C8    128.00  3.000
 BTY  H9    C9   C5    127.98  3.000
 BTY  C8    C9   C5    104.02  3.000
 BTY  H103  C10  H102  108.45  3.000
 BTY  H103  C10  H101  107.28  3.000
 BTY  H102  C10  H101  108.51  3.000
 BTY  H103  C10  C8    110.69  3.000
 BTY  H102  C10  C8    111.02  3.000
 BTY  H101  C10  C8    110.78  3.000
 BTY  N6    N7   C8    104.29  3.000
 BTY  N7    N6   C5    112.60  3.000
 BTY  N7    N6   C1    126.00  3.000
 BTY  C5    N6   C1    121.40  3.000
 BTY  H112  N11  H111  119.14  3.000
 BTY  H112  N11  C1    121.43  3.000
 BTY  H111  N11  C1    119.41  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
 BTY  CONST_01  N7    C8   C9  C5     0.00   0.0  0
 BTY  CONST_02  C8    N7   N6  C5     0.00   0.0  0
 BTY  CONST_03  N6    C5   C9  C8     0.00   0.0  0
 BTY  CONST_04  N7    N6   C5  C9     0.00   0.0  0
 BTY  CONST_05  N6    N7   C8  C9     0.00   0.0  0
 BTY  CONST_06  N4    C3   N2  C1     0.00   0.0  0
 BTY  CONST_07  N6    C1   N2  C3     0.00   0.0  0
 BTY  CONST_08  N2    C3   N4  C5     0.00   0.0  0
 BTY  CONST_09  N2    C1   N6  C5     0.00   0.0  0
 BTY  CONST_10  N7    N6   C1  N2   180.00   0.0  0
 BTY  CONST_11  C10   C8   C9  C5   180.00   0.0  0
 BTY  CONST_12  N6    N7   C8  C10  180.00   0.0  0
 BTY  CONST_13  O12   C3   N2  C1   180.00   0.0  0
 BTY  CONST_14  N11   C1   N2  C3   180.00   0.0  0
 BTY  CONST_15  O12   C3   N4  C5   180.00   0.0  0
 BTY  CONST_16  N11   C1   N6  C5   180.00   0.0  0
 BTY  CONST_17  N11   C1   N6  N7     0.00   0.0  0
 BTY  CONST_18  H9    C9   C5  N4     0.00   0.0  0
 BTY  CONST_19  HN4   N4   C3  N2   180.00   0.0  0
 BTY  CONST_20  H111  N11  C1  N2     0.00   0.0  0
 BTY  CONST_21  H112  N11  C1  N2   180.00   0.0  0
 BTY  Var_01    H101  C10  C8  C9    59.92  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
 BTY  plan-1  C1    0.020
 BTY  plan-1  C3    0.020
 BTY  plan-1  C5    0.020
 BTY  plan-1  C8    0.020
 BTY  plan-1  O12   0.020
 BTY  plan-1  N2    0.020
 BTY  plan-1  N4    0.020
 BTY  plan-1  C9    0.020
 BTY  plan-1  C10   0.020
 BTY  plan-1  N7    0.020
 BTY  plan-1  N6    0.020
 BTY  plan-1  N11   0.020
 BTY  plan-1  HN4   0.020
 BTY  plan-1  H9    0.020
 BTY  plan-1  H111  0.020
 BTY  plan-1  H112  0.020

