# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:29:12 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13
#
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
 TW2  TW2  4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile  ligand  35  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TW2
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
 TW2  C1   C  CH3   0  -0.572  2.1784  -5.8528  19.1342
 TW2  N1   N  NR5   0  -0.589  3.4150  -5.1892  18.7889
 TW2  C2   C  CR5   0   0.684  4.4422  -5.7469  18.0826
 TW2  N2   N  NH1   0  -0.700  4.3616  -7.0210  17.6686
 TW2  C3   C  CH2   0  -0.353  5.3367  -7.6470  16.8140
 TW2  N3   N  NS    0  -0.283  7.7186  -5.0029  16.7590
 TW2  C4   C  CR6   0  -0.132  5.3243  -7.1428  15.3874
 TW2  C5   C  CR16  0  -0.270  4.2470  -6.4524  14.8439
 TW2  N5   N  N     0  -0.462  4.7054  -1.4733  19.5726
 TW2  C6   C  CR16  0  -0.252  4.2629  -6.0161  13.5255
 TW2  N6   N  N     0  -0.457  2.9635  -3.0720  19.8097
 TW2  C7   C  CR16  0  -0.249  5.3654  -6.2701  12.7232
 TW2  C8   C  CR16  0  -0.404  6.4536  -6.9609  13.2397
 TW2  C9   C  CR6   0   0.537  6.4068  -7.3793  14.5533
 TW2  C10  C  CR5   0  -0.153  5.4613  -4.7997  17.9416
 TW2  C11  C  CSP   0  -0.062  6.6870  -4.9437  17.2827
 TW2  C12  C  CR56  0  -0.034  5.0009  -3.6137  18.6183
 TW2  C13  C  CR6   0   0.415  5.4770  -2.3197  18.8787
 TW2  C14  C  CR16  0   0.038  3.5170  -1.8844  19.9903
 TW2  C15  C  CR56  0   0.504  3.7390  -3.8981  19.1216
 TW2  F1   F  F     0  -0.314  7.4631  -8.0467  15.0525
 TW2  H1   H  HCH3  0   0.285  1.5474  -5.1441  19.6613
 TW2  H2   H  HCH3  0   0.267  1.6515  -6.1847  18.2396
 TW2  H3   H  HCH3  0   0.269  2.3610  -6.7067  19.7862
 TW2  H4   H  HNH1  0   0.427  3.4836  -7.5015  17.7824
 TW2  H5   H  HCH2  0   0.303  5.1223  -8.7165  16.8279
 TW2  H6   H  HCH2  0   0.275  6.3297  -7.5404  17.2525
 TW2  H7   H  HNH2  0   0.397  6.9947  -0.9825  18.7919
 TW2  H8   H  HNH2  0   0.407  7.3653  -2.4964  18.0900
 TW2  H9   H  HCR6  0   0.264  3.3786  -6.2496  15.4579
 TW2  H10  H  HCR6  0   0.259  3.4124  -5.4787  13.1280
 TW2  H11  H  HCR6  0   0.265  5.3849  -5.9323  11.6956
 TW2  H12  H  HCR6  0   0.277  7.3252  -7.1712  12.6333
 TW2  H13  H  HCR6  0   0.247  2.9329  -1.1598  20.5477
 TW2  N4   N  NH2   0  -0.835  6.6657  -1.8663  18.4412

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
 TW2  C7   C8   aromatic  1.389  0.020  1.389
 TW2  C7   C6   aromatic  1.387  0.020  1.387
 TW2  C8   C9   aromatic  1.379  0.020  1.379
 TW2  C6   C5   aromatic  1.389  0.020  1.389
 TW2  C9   F1   single    1.346  0.020  1.346
 TW2  C9   C4   aromatic  1.387  0.020  1.387
 TW2  C5   C4   aromatic  1.390  0.020  1.390
 TW2  C4   C3   single    1.513  0.020  1.513
 TW2  C3   N2   single    1.440  0.020  1.440
 TW2  N3   C11  triple    1.158  0.020  1.158
 TW2  N2   C2   single    1.342  0.020  1.342
 TW2  C11  C10  single    1.399  0.020  1.399
 TW2  C2   C10  aromatic  1.398  0.020  1.398
 TW2  C2   N1   aromatic  1.366  0.020  1.366
 TW2  C10  C12  aromatic  1.441  0.020  1.441
 TW2  N1   C1   single    1.445  0.020  1.445
 TW2  N1   C15  aromatic  1.372  0.020  1.372
 TW2  C12  C15  aromatic  1.388  0.020  1.388
 TW2  C12  C13  aromatic  1.403  0.020  1.403
 TW2  N4   C13  single    1.345  0.020  1.345
 TW2  C15  N6   aromatic  1.326  0.020  1.326
 TW2  C13  N5   aromatic  1.339  0.020  1.339
 TW2  N6   C14  aromatic  1.323  0.020  1.323
 TW2  N5   C14  aromatic  1.325  0.020  1.325
 TW2  C1   H1   single    0.970  0.020  1.090
 TW2  C1   H2   single    0.970  0.020  1.090
 TW2  C1   H3   single    0.970  0.020  1.090
 TW2  N2   H4   single    0.860  0.020  1.020
 TW2  C3   H5   single    0.970  0.020  1.090
 TW2  C3   H6   single    0.970  0.020  1.090
 TW2  N4   H7   single    0.890  0.020  1.040
 TW2  N4   H8   single    0.890  0.020  1.040
 TW2  C5   H9   single    0.930  0.020  1.080
 TW2  C6   H10  single    0.930  0.020  1.080
 TW2  C7   H11  single    0.930  0.020  1.080
 TW2  C8   H12  single    0.930  0.020  1.080
 TW2  C14  H13  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
 TW2  H3   C1   H2   109.48  3.000
 TW2  H3   C1   H1   108.57  3.000
 TW2  H2   C1   H1   108.44  3.000
 TW2  H3   C1   N1   111.06  3.000
 TW2  H2   C1   N1   110.94  3.000
 TW2  H1   C1   N1   108.28  3.000
 TW2  C15  N1   C2   109.40  3.000
 TW2  C15  N1   C1   125.18  3.000
 TW2  C2   N1   C1   125.42  3.000
 TW2  C10  C2   N2   130.97  3.000
 TW2  C10  C2   N1   108.88  3.000
 TW2  N2   C2   N1   120.14  3.000
 TW2  H4   N2   C3   116.74  3.000
 TW2  H4   N2   C2   118.05  3.000
 TW2  C3   N2   C2   123.72  3.000
 TW2  H6   C3   H5   105.64  3.000
 TW2  H6   C3   C4   110.73  3.000
 TW2  H5   C3   C4   109.70  3.000
 TW2  H6   C3   N2   109.60  3.000
 TW2  H5   C3   N2   106.59  3.000
 TW2  C4   C3   N2   114.16  3.000
 TW2  C9   C4   C5   117.02  3.000
 TW2  C5   C4   C3   122.71  3.000
 TW2  C9   C4   C3   120.26  3.000
 TW2  H9   C5   C6   119.26  3.000
 TW2  H9   C5   C4   119.52  3.000
 TW2  C6   C5   C4   121.22  3.000
 TW2  C14  N5   C13  118.95  3.000
 TW2  H10  C6   C7   120.23  3.000
 TW2  H10  C6   C5   119.73  3.000
 TW2  C7   C6   C5   120.05  3.000
 TW2  C15  N6   C14  112.68  3.000
 TW2  H11  C7   C8   119.64  3.000
 TW2  H11  C7   C6   120.43  3.000
 TW2  C8   C7   C6   119.93  3.000
 TW2  H12  C8   C9   120.13  3.000
 TW2  H12  C8   C7   121.29  3.000
 TW2  C9   C8   C7   118.58  3.000
 TW2  F1   C9   C8   118.49  3.000
 TW2  F1   C9   C4   118.31  3.000
 TW2  C8   C9   C4   123.20  3.000
 TW2  C12  C10  C11  125.86  3.000
 TW2  C12  C10  C2   106.10  3.000
 TW2  C11  C10  C2   128.04  3.000
 TW2  C10  C11  N3   180.00  3.000
 TW2  C15  C12  C13  115.47  3.000
 TW2  C13  C12  C10  137.54  3.000
 TW2  C15  C12  C10  106.99  3.000
 TW2  C12  C13  N5   118.92  3.000
 TW2  N5   C13  N4   117.69  3.000
 TW2  C12  C13  N4   123.38  3.000
 TW2  H13  C14  N6   116.39  3.000
 TW2  H13  C14  N5   115.96  3.000
 TW2  N6   C14  N5   127.65  3.000
 TW2  C12  C15  N6   126.33  3.000
 TW2  N6   C15  N1   125.04  3.000
 TW2  C12  C15  N1   108.63  3.000
 TW2  H8   N4   H7   116.42  3.000
 TW2  H8   N4   C13  121.16  3.000
 TW2  H7   N4   C13  118.13  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
 TW2  CONST_01  C12  C10  C2   N1      0.00   0.0  0
 TW2  CONST_02  C10  C12  C15  N1      0.00   0.0  0
 TW2  CONST_03  C13  C12  C15  N1    180.00   0.0  0
 TW2  CONST_04  C14  N6   C15  N1    180.00   0.0  0
 TW2  CONST_05  C15  C12  C10  C2      0.00   0.0  0
 TW2  CONST_06  C13  C12  C10  C2    180.00   0.0  0
 TW2  CONST_07  C12  C15  N1   C2      0.00   0.0  0
 TW2  CONST_08  N6   C15  N1   C2    180.00   0.0  0
 TW2  CONST_09  C7   C8   C9   C4      0.00   0.0  0
 TW2  CONST_10  C7   C6   C5   C4      0.00   0.0  0
 TW2  CONST_11  C8   C7   C6   C5      0.00   0.0  0
 TW2  CONST_12  C8   C9   C4   C5      0.00   0.0  0
 TW2  CONST_13  C10  C12  C13  N5    180.00   0.0  0
 TW2  CONST_14  C15  C12  C13  N5      0.00   0.0  0
 TW2  CONST_15  C15  N6   C14  N5      0.00   0.0  0
 TW2  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 TW2  CONST_17  C9   C4   C5   C6      0.00   0.0  0
 TW2  CONST_18  C10  C12  C15  N6    180.00   0.0  0
 TW2  CONST_19  C13  C12  C15  N6      0.00   0.0  0
 TW2  CONST_20  C13  N5   C14  N6      0.00   0.0  0
 TW2  CONST_21  C15  N1   C2   C10     0.00   0.0  0
 TW2  CONST_22  C14  N6   C15  C12     0.00   0.0  0
 TW2  CONST_23  C14  N5   C13  C12     0.00   0.0  0
 TW2  CONST_24  C10  C2   N1   C1    180.00   0.0  0
 TW2  CONST_25  C12  C15  N1   C1    180.00   0.0  0
 TW2  CONST_26  N6   C15  N1   C1      0.00   0.0  0
 TW2  CONST_27  C11  C10  C2   N1    180.00   0.0  0
 TW2  CONST_28  C12  C10  C2   N2    180.00   0.0  0
 TW2  CONST_29  C15  N1   C2   N2    180.00   0.0  0
 TW2  CONST_30  C8   C9   C4   C3    180.00   0.0  0
 TW2  CONST_31  C6   C5   C4   C3    180.00   0.0  0
 TW2  CONST_32  C10  C12  C13  N4      0.00   0.0  0
 TW2  CONST_33  C15  C12  C13  N4    180.00   0.0  0
 TW2  CONST_34  C14  N5   C13  N4    180.00   0.0  0
 TW2  CONST_35  F1   C9   C4   C5    180.00   0.0  0
 TW2  CONST_36  F1   C9   C8   C7    180.00   0.0  0
 TW2  CONST_37  C15  C12  C10  C11   180.00   0.0  0
 TW2  CONST_38  C13  C12  C10  C11     0.00   0.0  0
 TW2  CONST_39  H12  C8   C9   C4    180.00   0.0  0
 TW2  CONST_40  H10  C6   C5   C4    180.00   0.0  0
 TW2  CONST_41  H11  C7   C6   C5    180.00   0.0  0
 TW2  CONST_42  H9   C5   C6   C7    180.00   0.0  0
 TW2  CONST_43  H13  C14  N5   C13   180.00   0.0  0
 TW2  CONST_44  C3   N2   C2   N1    180.00   0.0  0
 TW2  CONST_45  C10  C2   N2   C3      0.00   0.0  0
 TW2  CONST_46  H4   N2   C2   N1      0.00   0.0  0
 TW2  CONST_47  H7   N4   C13  N5      0.00   0.0  0
 TW2  CONST_48  H8   N4   C13  N5    180.00   0.0  0
 TW2  Var_01    C4   C3   N2   C2    -70.59  30.0  1
 TW2  Var_02    C9   C4   C3   N2    162.96  30.0  2
 TW2  Var_03    H1   C1   N1   C2   -177.86  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
 TW2  plan-1  C3   0.020
 TW2  plan-1  C4   0.020
 TW2  plan-1  C5   0.020
 TW2  plan-1  C6   0.020
 TW2  plan-1  C7   0.020
 TW2  plan-1  C8   0.020
 TW2  plan-1  C9   0.020
 TW2  plan-1  F1   0.020
 TW2  plan-1  H9   0.020
 TW2  plan-1  H10  0.020
 TW2  plan-1  H11  0.020
 TW2  plan-1  H12  0.020
 TW2  plan-2  C1   0.020
 TW2  plan-2  N1   0.020
 TW2  plan-2  C2   0.020
 TW2  plan-2  N2   0.020
 TW2  plan-2  N3   0.020
 TW2  plan-2  N5   0.020
 TW2  plan-2  N6   0.020
 TW2  plan-2  C10  0.020
 TW2  plan-2  C11  0.020
 TW2  plan-2  C12  0.020
 TW2  plan-2  C13  0.020
 TW2  plan-2  C14  0.020
 TW2  plan-2  C15  0.020
 TW2  plan-2  H13  0.020
 TW2  plan-2  N4   0.020
 TW2  plan-3  C2   0.020
 TW2  plan-3  N2   0.020
 TW2  plan-3  C3   0.020
 TW2  plan-3  H4   0.020
 TW2  plan-4  C13  0.020
 TW2  plan-4  H7   0.020
 TW2  plan-4  H8   0.020
 TW2  plan-4  N4   0.020

