# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 23:02:03 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
#
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
 CQU  CQU  N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  35  22  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQU
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
 CQU  N3    N  NH1   0  -0.816   0.4148  -0.4283  -0.1227
 CQU  C7    C  CR6   0   0.352  -0.5191  -1.4504  -0.1034
 CQU  C6    C  CR15  0  -0.444   2.1367   2.1646  -0.2118
 CQU  C13   C  CR16  0  -0.313  -0.1751  -2.8074  -0.1089
 CQU  C21   C  CR5   0   0.395  -3.5986   2.0500   0.0440
 CQU  C8    C  CR16  0   0.049   3.7881  -1.5122   0.1828
 CQU  C16   C  CR16  0  -0.249  -1.1505  -3.7885  -0.1017
 CQU  C19   C  CR16  0  -0.261  -2.4968  -3.4541  -0.0904
 CQU  C22   C  CH3   0  -0.746  -4.7980   2.9070   0.1812
 CQU  N18   N  NR15  0  -0.658  -3.6223   0.6969   0.0920
 CQU  N20   N  N     0  -0.302  -2.3715   2.4520  -0.1357
 CQU  N17   N  N     0  -0.422  -1.5888   1.3527  -0.2062
 CQU  C14   C  CR5   0   0.534  -2.3396   0.2873  -0.0694
 CQU  C12   C  CR6   0  -0.074  -1.8940  -1.1029  -0.0862
 CQU  C15   C  CR16  0  -0.311  -2.8508  -2.1189  -0.0849
 CQU  C1    C  CR6   0   0.523   1.7715  -0.4454  -0.0352
 CQU  C2    C  CR56  0  -0.114   2.4624   0.7814  -0.0838
 CQU  C5    C  CR56  0   0.483   3.8561   0.6883   0.0189
 CQU  N9    N  NR15  0  -0.657   4.3570   1.9435  -0.0425
 CQU  C11   C  CR15  0  -0.007   3.3246   2.8353  -0.1820
 CQU  N10   N  N     0  -0.444   4.5526  -0.4428   0.1527
 CQU  N4    N  N     0  -0.493   2.4565  -1.5741   0.0980
 CQU  HN3   H  HNH1  0   0.456   0.0006   0.5035  -0.1943
 CQU  H6    H  HCR5  0   0.256   1.1607   2.6120  -0.3135
 CQU  H13   H  HCR6  0   0.295   0.8657  -3.0850  -0.1179
 CQU  H8    H  HCR6  0   0.249   4.2923  -2.4664   0.2908
 CQU  H16   H  HCR6  0   0.262  -0.8484  -4.8278  -0.1094
 CQU  H19   H  HCR6  0   0.262  -3.2608  -4.2187  -0.0898
 CQU  H22   H  HCH3  0   0.268  -5.2823   2.7543   1.1458
 CQU  H22A  H  HCH3  0   0.268  -4.5118   3.9525   0.1012
 CQU  H22B  H  HCH3  0   0.268  -5.5295   2.6874  -0.5966
 CQU  HN18  H  HNR5  0   0.438  -4.4404   0.1266   0.2405
 CQU  H15   H  HCR6  0   0.247  -3.9042  -1.8716  -0.0854
 CQU  HN9   H  HNR5  0   0.416   5.3344   2.1834   0.0029
 CQU  H11   H  HCR5  0   0.290   3.5215   3.8923  -0.2506

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
 CQU  N3   C7    single    1.385  0.020  1.385
 CQU  N3   C1    single    1.360  0.020  1.360
 CQU  C7   C13   aromatic  1.400  0.020  1.400
 CQU  C7   C12   aromatic  1.418  0.020  1.418
 CQU  C6   C2    aromatic  1.427  0.020  1.427
 CQU  C6   C11   aromatic  1.364  0.020  1.364
 CQU  C13  C16   aromatic  1.383  0.020  1.383
 CQU  C21  C22   single    1.481  0.020  1.481
 CQU  C21  N18   aromatic  1.354  0.020  1.354
 CQU  C21  N20   aromatic  1.304  0.020  1.304
 CQU  C8   N10   aromatic  1.315  0.020  1.315
 CQU  C8   N4    aromatic  1.336  0.020  1.336
 CQU  C16  C19   aromatic  1.387  0.020  1.387
 CQU  C19  C15   aromatic  1.381  0.020  1.381
 CQU  N18  C14   aromatic  1.356  0.020  1.356
 CQU  N20  N17   aromatic  1.351  0.020  1.351
 CQU  N17  C14   aromatic  1.310  0.020  1.310
 CQU  C14  C12   single    1.460  0.020  1.460
 CQU  C12  C15   aromatic  1.396  0.020  1.396
 CQU  C1   C2    aromatic  1.409  0.020  1.409
 CQU  C1   N4    aromatic  1.327  0.020  1.327
 CQU  C2   C5    aromatic  1.401  0.020  1.401
 CQU  C5   N9    aromatic  1.353  0.020  1.353
 CQU  C5   N10   aromatic  1.335  0.020  1.335
 CQU  N9   C11   aromatic  1.371  0.020  1.371
 CQU  N3   HN3   single    0.860  0.020  1.020
 CQU  C6   H6    single    0.930  0.020  1.080
 CQU  C13  H13   single    0.930  0.020  1.080
 CQU  C8   H8    single    0.930  0.020  1.080
 CQU  C16  H16   single    0.930  0.020  1.080
 CQU  C19  H19   single    0.930  0.020  1.080
 CQU  C22  H22   single    0.970  0.020  1.090
 CQU  C22  H22A  single    0.970  0.020  1.090
 CQU  C22  H22B  single    0.970  0.020  1.090
 CQU  N18  HN18  single    0.860  0.020  1.020
 CQU  C15  H15   single    0.930  0.020  1.080
 CQU  N9   HN9   single    0.860  0.020  1.020
 CQU  C11  H11   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
 CQU  HN3   N3   C1    114.85  3.000
 CQU  HN3   N3   C7    113.62  3.000
 CQU  C1    N3   C7    131.52  3.000
 CQU  C12   C7   C13   118.41  3.000
 CQU  C12   C7   N3    118.24  3.000
 CQU  C13   C7   N3    123.35  3.000
 CQU  H6    C6   C11   125.87  3.000
 CQU  H6    C6   C2    128.12  3.000
 CQU  C11   C6   C2    106.01  3.000
 CQU  H13   C13  C16   119.90  3.000
 CQU  H13   C13  C7    119.16  3.000
 CQU  C16   C13  C7    120.94  3.000
 CQU  N20   C21  N18   109.24  3.000
 CQU  N20   C21  C22   126.64  3.000
 CQU  N18   C21  C22   124.12  3.000
 CQU  H8    C8   N4    115.39  3.000
 CQU  H8    C8   N10   116.59  3.000
 CQU  N4    C8   N10   128.02  3.000
 CQU  H16   C16  C19   120.16  3.000
 CQU  H16   C16  C13   118.96  3.000
 CQU  C19   C16  C13   120.89  3.000
 CQU  H19   C19  C15   120.17  3.000
 CQU  H19   C19  C16   121.03  3.000
 CQU  C15   C19  C16   118.79  3.000
 CQU  H22B  C22  H22A  108.54  3.000
 CQU  H22B  C22  H22   107.76  3.000
 CQU  H22A  C22  H22   108.47  3.000
 CQU  H22B  C22  C21   111.16  3.000
 CQU  H22A  C22  C21   109.67  3.000
 CQU  H22   C22  C21   111.15  3.000
 CQU  HN18  N18  C14   127.89  3.000
 CQU  HN18  N18  C21   125.77  3.000
 CQU  C14   N18  C21   106.32  3.000
 CQU  N17   N20  C21   107.55  3.000
 CQU  C14   N17  N20   108.91  3.000
 CQU  C12   C14  N17   126.73  3.000
 CQU  C12   C14  N18   125.29  3.000
 CQU  N17   C14  N18   107.98  3.000
 CQU  C15   C12  C14   118.94  3.000
 CQU  C15   C12  C7    119.10  3.000
 CQU  C14   C12  C7    121.96  3.000
 CQU  H15   C15  C12   120.07  3.000
 CQU  H15   C15  C19   118.06  3.000
 CQU  C12   C15  C19   121.87  3.000
 CQU  N4    C1   C2    119.40  3.000
 CQU  N4    C1   N3    122.16  3.000
 CQU  C2    C1   N3    118.44  3.000
 CQU  C5    C2   C1    115.32  3.000
 CQU  C5    C2   C6    107.35  3.000
 CQU  C1    C2   C6    137.33  3.000
 CQU  N10   C5   N9    126.69  3.000
 CQU  N10   C5   C2    125.65  3.000
 CQU  N9    C5   C2    107.66  3.000
 CQU  HN9   N9   C11   125.46  3.000
 CQU  HN9   N9   C5    125.32  3.000
 CQU  C11   N9   C5    109.22  3.000
 CQU  H11   C11  N9    120.46  3.000
 CQU  H11   C11  C6    129.79  3.000
 CQU  N9    C11  C6    109.75  3.000
 CQU  C5    N10  C8    112.83  3.000
 CQU  C1    N4   C8    118.78  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
 CQU  CONST_01  C19   C16  C13  C7      0.00   0.0  0
 CQU  CONST_02  N18   C14  C12  C7    180.00   0.0  0
 CQU  CONST_03  N17   C14  C12  C7      0.00   0.0  0
 CQU  CONST_04  C19   C15  C12  C7      0.00   0.0  0
 CQU  CONST_05  N4    C1   C2   C6    180.00   0.0  0
 CQU  CONST_06  N9    C5   C2   C6      0.00   0.0  0
 CQU  CONST_07  N10   C5   C2   C6    180.00   0.0  0
 CQU  CONST_08  C5    N9   C11  C6      0.00   0.0  0
 CQU  CONST_09  C14   C12  C7   C13   180.00   0.0  0
 CQU  CONST_10  C15   C12  C7   C13     0.00   0.0  0
 CQU  CONST_11  C15   C19  C16  C13     0.00   0.0  0
 CQU  CONST_12  N17   C14  N18  C21     0.00   0.0  0
 CQU  CONST_13  C12   C14  N18  C21   180.00   0.0  0
 CQU  CONST_14  C14   N17  N20  C21     0.00   0.0  0
 CQU  CONST_15  C2    C5   N10  C8      0.00   0.0  0
 CQU  CONST_16  N9    C5   N10  C8    180.00   0.0  0
 CQU  CONST_17  C2    C1   N4   C8      0.00   0.0  0
 CQU  CONST_18  C12   C7   C13  C16     0.00   0.0  0
 CQU  CONST_19  C12   C15  C19  C16     0.00   0.0  0
 CQU  CONST_20  C14   C12  C15  C19   180.00   0.0  0
 CQU  CONST_21  N17   N20  C21  N18     0.00   0.0  0
 CQU  CONST_22  N20   N17  C14  N18     0.00   0.0  0
 CQU  CONST_23  C15   C12  C14  N18     0.00   0.0  0
 CQU  CONST_24  C14   N18  C21  N20     0.00   0.0  0
 CQU  CONST_25  C12   C14  N17  N20   180.00   0.0  0
 CQU  CONST_26  C15   C12  C14  N17   180.00   0.0  0
 CQU  CONST_27  C11   C6   C2   C1    180.00   0.0  0
 CQU  CONST_28  N9    C5   C2   C1    180.00   0.0  0
 CQU  CONST_29  N10   C5   C2   C1      0.00   0.0  0
 CQU  CONST_30  N10   C8   N4   C1      0.00   0.0  0
 CQU  CONST_31  N9    C11  C6   C2      0.00   0.0  0
 CQU  CONST_32  C11   N9   C5   C2      0.00   0.0  0
 CQU  CONST_33  C11   C6   C2   C5      0.00   0.0  0
 CQU  CONST_34  N4    C1   C2   C5      0.00   0.0  0
 CQU  CONST_35  N4    C8   N10  C5      0.00   0.0  0
 CQU  CONST_36  N10   C5   N9   C11   180.00   0.0  0
 CQU  CONST_37  C16   C13  C7   N3    180.00   0.0  0
 CQU  CONST_38  C14   C12  C7   N3      0.00   0.0  0
 CQU  CONST_39  C15   C12  C7   N3    180.00   0.0  0
 CQU  CONST_40  C6    C2   C1   N3      0.00   0.0  0
 CQU  CONST_41  C5    C2   C1   N3    180.00   0.0  0
 CQU  CONST_42  C8    N4   C1   N3    180.00   0.0  0
 CQU  CONST_43  C14   N18  C21  C22   180.00   0.0  0
 CQU  CONST_44  N17   N20  C21  C22   180.00   0.0  0
 CQU  CONST_45  H16   C16  C13  C7    180.00   0.0  0
 CQU  CONST_46  H15   C15  C12  C7    180.00   0.0  0
 CQU  CONST_47  HN9   N9   C11  C6    180.00   0.0  0
 CQU  CONST_48  H19   C19  C16  C13   180.00   0.0  0
 CQU  CONST_49  H13   C13  C16  C19   180.00   0.0  0
 CQU  CONST_50  HN18  N18  C21  N20   180.00   0.0  0
 CQU  CONST_51  H6    C6   C2   C1      0.00   0.0  0
 CQU  CONST_52  H8    C8   N4   C1    180.00   0.0  0
 CQU  CONST_53  H11   C11  C6   C2    180.00   0.0  0
 CQU  Var_01    C2    C1   N3   C7   -179.91  30.0  2
 CQU  Var_02    C1    N3   C7   C13    -6.44  30.0  2
 CQU  Var_03    H22   C22  C21  N18    60.38  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
 CQU  plan-1  C21   0.020
 CQU  plan-1  C22   0.020
 CQU  plan-1  N18   0.020
 CQU  plan-1  N20   0.020
 CQU  plan-1  N17   0.020
 CQU  plan-1  C14   0.020
 CQU  plan-1  C12   0.020
 CQU  plan-1  HN18  0.020
 CQU  plan-2  N3    0.020
 CQU  plan-2  C7    0.020
 CQU  plan-2  C13   0.020
 CQU  plan-2  C16   0.020
 CQU  plan-2  C19   0.020
 CQU  plan-2  C14   0.020
 CQU  plan-2  C12   0.020
 CQU  plan-2  C15   0.020
 CQU  plan-2  H13   0.020
 CQU  plan-2  H16   0.020
 CQU  plan-2  H19   0.020
 CQU  plan-2  H15   0.020
 CQU  plan-3  N3    0.020
 CQU  plan-3  C6    0.020
 CQU  plan-3  C8    0.020
 CQU  plan-3  C1    0.020
 CQU  plan-3  C2    0.020
 CQU  plan-3  C5    0.020
 CQU  plan-3  N9    0.020
 CQU  plan-3  C11   0.020
 CQU  plan-3  N10   0.020
 CQU  plan-3  N4    0.020
 CQU  plan-3  H6    0.020
 CQU  plan-3  H8    0.020
 CQU  plan-3  HN9   0.020
 CQU  plan-3  H11   0.020

