# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 13:55:38 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
#
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
 A1H  A1H  2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one  ligand  37  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1H
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
 A1H  O01   O  O     0  -0.458   2.5342   1.5112  -0.1629
 A1H  C02   C  CR5   0   0.582   2.2571   0.3306  -0.2220
 A1H  C03   C  CR5   0  -0.056   3.0805  -0.8326   0.0185
 A1H  N04   N  NR5   0  -0.347   4.4337  -0.7621   0.3555
 A1H  C05   C  CR15  0  -0.069   5.4752  -0.4955  -0.4578
 A1H  C06   C  CR15  0  -0.178   6.5558  -0.5055   0.3777
 A1H  N07   N  N     0  -0.290   6.1171  -0.7686   1.6300
 A1H  N08   N  N     0  -0.102   4.8429  -0.9153   1.6142
 A1H  C09   C  CR15  0   0.144   2.3151  -1.9420  -0.1028
 A1H  N10   N  NR15  0  -0.448   1.0393  -1.5825  -0.3324
 A1H  N11   N  NR5   0  -0.440   1.0038  -0.2203  -0.5104
 A1H  C12   C  CR6   0   0.532  -0.2286   0.4360  -0.5412
 A1H  N13   N  N     0  -0.452  -0.2207   1.6477  -1.0868
 A1H  C14   C  CR16  0   0.068  -1.3978   2.2488  -1.1057
 A1H  N15   N  N     0  -0.479  -2.5521   1.7742  -0.6914
 A1H  C16   C  CR6   0   0.602  -2.5664   0.5383  -0.1671
 A1H  N17   N  NT    0  -0.509  -3.7558   0.0428   0.2244
 A1H  C18   C  CH2   0  -0.324  -4.9456   0.8757   0.3094
 A1H  C19   C  CH2   0  -0.189  -6.1532   0.1126  -0.2011
 A1H  O20   O  O2    0  -0.481  -6.3167  -1.1135   0.4752
 A1H  C21   C  CH2   0  -0.180  -5.1800  -1.9262   0.3083
 A1H  C22   C  CH2   0  -0.323  -3.9211  -1.2604   0.8406
 A1H  C23   C  CR16  0  -0.492  -1.3580  -0.1791  -0.0448
 A1H  H051  H  HCR5  0   0.314   5.3639  -0.3397  -1.5168
 A1H  H061  H  HCR5  0   0.282   7.5963  -0.3467   0.1496
 A1H  H091  H  HCR5  0   0.338   2.5843  -2.9845  -0.0450
 A1H  H101  H  HNR5  0   0.445   0.4428  -2.1334  -0.9376
 A1H  H141  H  HCR6  0   0.260  -1.4156   3.2496  -1.5249
 A1H  H182  H  HCH2  0   0.243  -5.1056   1.1751   1.3519
 A1H  H181  H  HCH2  0   0.279  -4.8068   1.7778  -0.2790
 A1H  H191  H  HCH2  0   0.246  -7.0546   0.7041  -0.0353
 A1H  H192  H  HCH2  0   0.211  -6.0492  -0.0542  -1.2824
 A1H  H212  H  HCH2  0   0.249  -5.3548  -2.8568   0.8493
 A1H  H211  H  HCH2  0   0.211  -5.0334  -2.1720  -0.7527
 A1H  H221  H  HCH2  0   0.268  -3.0812  -1.9120   0.6136
 A1H  H222  H  HCH2  0   0.250  -3.9770  -1.1557   1.9299
 A1H  H231  H  HCR6  0   0.295  -1.2996  -1.1410   0.4389

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
 A1H  C06  C05   aromatic  1.366  0.020  1.366
 A1H  C06  N07   aromatic  1.353  0.020  1.353
 A1H  C05  N04   aromatic  1.348  0.020  1.348
 A1H  N07  N08   aromatic  1.283  0.020  1.283
 A1H  C09  C03   double    1.353  0.020  1.353
 A1H  C09  N10   single    1.345  0.020  1.345
 A1H  N04  N08   aromatic  1.332  0.020  1.332
 A1H  N04  C03   single    1.396  0.020  1.396
 A1H  C03  C02   single    1.445  0.020  1.445
 A1H  N10  N11   single    1.374  0.020  1.374
 A1H  C02  N11   single    1.399  0.020  1.399
 A1H  C02  O01   double    1.214  0.020  1.214
 A1H  N11  C12   single    1.397  0.020  1.397
 A1H  N13  C12   aromatic  1.329  0.020  1.329
 A1H  N13  C14   aromatic  1.322  0.020  1.322
 A1H  C12  C23   aromatic  1.378  0.020  1.378
 A1H  C14  N15   aromatic  1.315  0.020  1.315
 A1H  C23  C16   aromatic  1.411  0.020  1.411
 A1H  N15  C16   aromatic  1.343  0.020  1.343
 A1H  C16  N17   single    1.347  0.020  1.347
 A1H  N17  C18   single    1.455  0.020  1.455
 A1H  N17  C22   single    1.451  0.020  1.451
 A1H  C18  C19   single    1.517  0.020  1.517
 A1H  C22  C21   single    1.520  0.020  1.520
 A1H  C19  O20   single    1.410  0.020  1.410
 A1H  C21  O20   single    1.407  0.020  1.407
 A1H  C05  H051  single    0.930  0.020  1.080
 A1H  C06  H061  single    0.930  0.020  1.080
 A1H  C09  H091  single    0.930  0.020  1.080
 A1H  N10  H101  single    0.890  0.020  1.040
 A1H  C14  H141  single    0.930  0.020  1.080
 A1H  C18  H182  single    0.970  0.020  1.090
 A1H  C18  H181  single    0.970  0.020  1.090
 A1H  C19  H191  single    0.970  0.020  1.090
 A1H  C19  H192  single    0.970  0.020  1.090
 A1H  C21  H212  single    0.970  0.020  1.090
 A1H  C21  H211  single    0.970  0.020  1.090
 A1H  C22  H221  single    0.970  0.020  1.090
 A1H  C22  H222  single    0.970  0.020  1.090
 A1H  C23  H231  single    0.930  0.020  1.080

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
 A1H  N11   C02  C03   103.17  3.000
 A1H  N11   C02  O01   126.68  3.000
 A1H  C03   C02  O01   130.12  3.000
 A1H  C09   C03  N04   127.67  3.000
 A1H  N04   C03  C02   123.48  3.000
 A1H  C09   C03  C02   108.82  3.000
 A1H  N08   N04  C05   110.82  3.000
 A1H  N08   N04  C03   121.32  3.000
 A1H  C05   N04  C03   127.81  3.000
 A1H  H051  C05  C06   133.22  3.000
 A1H  H051  C05  N04   122.85  3.000
 A1H  C06   C05  N04   103.93  3.000
 A1H  H061  C06  N07   122.55  3.000
 A1H  H061  C06  C05   129.32  3.000
 A1H  N07   C06  C05   108.13  3.000
 A1H  N08   N07  C06   109.45  3.000
 A1H  N07   N08  N04   107.67  3.000
 A1H  H091  C09  N10   120.29  3.000
 A1H  H091  C09  C03   130.28  3.000
 A1H  N10   C09  C03   109.43  3.000
 A1H  H101  N10  N11   116.53  3.000
 A1H  H101  N10  C09   121.01  3.000
 A1H  N11   N10  C09   108.15  3.000
 A1H  C12   N11  N10   119.44  3.000
 A1H  C12   N11  C02   127.59  3.000
 A1H  N10   N11  C02   109.90  3.000
 A1H  C23   C12  N13   124.03  3.000
 A1H  C23   C12  N11   120.35  3.000
 A1H  N13   C12  N11   115.61  3.000
 A1H  C14   N13  C12   114.53  3.000
 A1H  H141  C14  N15   116.12  3.000
 A1H  H141  C14  N13   116.07  3.000
 A1H  N15   C14  N13   127.81  3.000
 A1H  C16   N15  C14   117.69  3.000
 A1H  C23   C16  N17   122.98  3.000
 A1H  N17   C16  N15   117.49  3.000
 A1H  C23   C16  N15   119.53  3.000
 A1H  C22   N17  C18   113.34  3.000
 A1H  C22   N17  C16   123.68  3.000
 A1H  C18   N17  C16   121.92  3.000
 A1H  H181  C18  H182  107.88  3.000
 A1H  H181  C18  C19   109.71  3.000
 A1H  H182  C18  C19   109.95  3.000
 A1H  H181  C18  N17   109.84  3.000
 A1H  H182  C18  N17   109.35  3.000
 A1H  C19   C18  N17   110.08  3.000
 A1H  H192  C19  H191  108.06  3.000
 A1H  H192  C19  O20   110.55  3.000
 A1H  H191  C19  O20   107.63  3.000
 A1H  H192  C19  C18   109.40  3.000
 A1H  H191  C19  C18   109.51  3.000
 A1H  O20   C19  C18   111.62  3.000
 A1H  C21   O20  C19   110.59  3.000
 A1H  H211  C21  H212  108.03  3.000
 A1H  H211  C21  C22   109.00  3.000
 A1H  H212  C21  C22   109.44  3.000
 A1H  H211  C21  O20   110.57  3.000
 A1H  H212  C21  O20   107.73  3.000
 A1H  C22   C21  O20   111.99  3.000
 A1H  H222  C22  H221  107.71  3.000
 A1H  H222  C22  C21   110.35  3.000
 A1H  H221  C22  C21   107.71  3.000
 A1H  H222  C22  N17   110.01  3.000
 A1H  H221  C22  N17   111.20  3.000
 A1H  C21   C22  N17   109.82  3.000
 A1H  H231  C23  C16   122.61  3.000
 A1H  H231  C23  C12   121.01  3.000
 A1H  C16   C23  C12   116.34  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
 A1H  CONST_01  N07   C06  C05  N04     0.00   0.0  0
 A1H  CONST_02  C06   N07  N08  N04     0.00   0.0  0
 A1H  CONST_03  N08   N07  C06  C05     0.00   0.0  0
 A1H  CONST_04  N07   N08  N04  C05     0.00   0.0  0
 A1H  CONST_05  N08   N04  C05  C06     0.00   0.0  0
 A1H  CONST_06  N15   C14  N13  C12     0.00   0.0  0
 A1H  CONST_07  N15   C16  C23  C12     0.00   0.0  0
 A1H  CONST_08  C16   C23  C12  N13     0.00   0.0  0
 A1H  CONST_09  C16   N15  C14  N13     0.00   0.0  0
 A1H  CONST_10  C23   C12  N13  C14     0.00   0.0  0
 A1H  CONST_11  C23   C16  N15  C14     0.00   0.0  0
 A1H  CONST_12  C06   C05  N04  C03   180.00   0.0  0
 A1H  CONST_13  N07   N08  N04  C03   180.00   0.0  0
 A1H  CONST_14  C14   N13  C12  N11   180.00   0.0  0
 A1H  CONST_15  C16   C23  C12  N11   180.00   0.0  0
 A1H  CONST_16  N17   C16  C23  C12   180.00   0.0  0
 A1H  CONST_17  N17   C16  N15  C14   180.00   0.0  0
 A1H  CONST_18  N10   N11  C02  C03     0.00   0.0  0
 A1H  CONST_19  C12   N11  C02  C03   180.00   0.0  0
 A1H  CONST_20  N10   N11  C02  O01   180.00   0.0  0
 A1H  CONST_21  C12   N11  C02  O01     0.00   0.0  0
 A1H  CONST_22  H051  C05  N04  C03     0.00   0.0  0
 A1H  CONST_23  H061  C06  C05  N04   180.00   0.0  0
 A1H  CONST_24  H231  C23  C12  N11     0.00   0.0  0
 A1H  CONST_25  H141  C14  N13  C12   180.00   0.0  0
 A1H  Var_01    C05   N04  C03  C02   -76.16  30.0  1
 A1H  Var_02    N13   C12  N11  C02    40.49  30.0  2
 A1H  Var_03    C18   N17  C16  N15   -10.85  30.0  2
 A1H  Var_04    C19   C18  N17  C16   139.79  30.0  1
 A1H  Var_05    C21   C22  N17  C16  -140.34  30.0  1
 A1H  Var_06    O20   C19  C18  N17    54.94  30.0  1
 A1H  Var_07    O20   C21  C22  N17   -54.77  30.0  1
 A1H  Var_08    C22   C21  O20  C19    59.49  30.0  1

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
 A1H  plan-1  C03   0.020
 A1H  plan-1  N04   0.020
 A1H  plan-1  C05   0.020
 A1H  plan-1  C06   0.020
 A1H  plan-1  N07   0.020
 A1H  plan-1  N08   0.020
 A1H  plan-1  H051  0.020
 A1H  plan-1  H061  0.020
 A1H  plan-2  O01   0.020
 A1H  plan-2  C02   0.020
 A1H  plan-2  C03   0.020
 A1H  plan-2  N04   0.020
 A1H  plan-2  C09   0.020
 A1H  plan-2  N10   0.020
 A1H  plan-2  N11   0.020
 A1H  plan-2  C12   0.020
 A1H  plan-2  H091  0.020
 A1H  plan-2  H101  0.020
 A1H  plan-3  N11   0.020
 A1H  plan-3  C12   0.020
 A1H  plan-3  N13   0.020
 A1H  plan-3  C14   0.020
 A1H  plan-3  N15   0.020
 A1H  plan-3  C16   0.020
 A1H  plan-3  N17   0.020
 A1H  plan-3  C23   0.020
 A1H  plan-3  H141  0.020
 A1H  plan-3  H231  0.020

