# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 09:21:46 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@H]1C[C@H](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23
#
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
 6TE  6TE  ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide  ligand  37  20  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6TE
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
 6TE  N3   N  N     0  -0.489   1.7648  -1.2944  -0.7153
 6TE  C4   C  C     0  -0.091  -2.2236   0.3416  -0.9558
 6TE  N2   N  NC1   0  -0.743  -3.3624   0.6261  -0.1063
 6TE  C7   C  CR6   0   0.495   2.0759  -0.0273  -0.4198
 6TE  C6   C  CH3   0  -0.799  -3.8862  -1.9018   0.8760
 6TE  C9   C  CR56  0   0.467   4.1423  -0.8884   0.3816
 6TE  C8   C  CR16  0   0.033   2.6339  -2.2629  -0.4497
 6TE  N5   N  NR15  0  -0.656   5.2945  -0.4817   0.9599
 6TE  C1   C  CH3   0  -0.557   1.5050   2.3178  -0.6953
 6TE  N1   N  NT    0  -0.495   1.1515   0.9133  -0.7034
 6TE  C2   C  C     0  -0.046  -0.1277   0.4988  -1.2462
 6TE  C3   C  C     0  -0.448  -1.0164  -0.4589  -0.4344
 6TE  C5   C  C     0  -0.492  -1.2785   1.5211  -1.2110
 6TE  S1   S  S     0   1.334  -4.5721  -0.4800   0.0538
 6TE  O1   O  OS    0  -0.672  -5.5623   0.1180   0.9363
 6TE  O2   O  OS    0  -0.674  -4.9639  -0.8852  -1.2885
 6TE  N4   N  N     0  -0.454   3.8306  -2.1533   0.0867
 6TE  C10  C  CR56  0  -0.071   3.3370   0.2452   0.1687
 6TE  C11  C  CR15  0  -0.439   4.0786   1.3669   0.6674
 6TE  C12  C  CR15  0  -0.018   5.2602   0.8768   1.1361
 6TE  H2   H  H     0   0.282  -2.5863  -0.0679  -1.8982
 6TE  H11  H  HNC1  0   0.410  -3.1241   1.0578   0.7816
 6TE  H12  H  HCH3  0   0.292  -3.5015  -1.6019   1.8480
 6TE  H13  H  HCH3  0   0.307  -4.6825  -2.6341   1.0009
 6TE  H14  H  HCH3  0   0.288  -3.0900  -2.3263   0.2691
 6TE  H15  H  HCR6  0   0.241   2.3121  -3.2656  -0.7136
 6TE  H3   H  HNR5  0   0.411   6.0512  -1.0890   1.2299
 6TE  H4   H  HCH3  0   0.282   0.7442   2.8896  -1.2172
 6TE  H5   H  HCH3  0   0.245   1.5852   2.7194   0.3165
 6TE  H6   H  HCH3  0   0.251   2.4480   2.4917  -1.2141
 6TE  H1   H  H     0   0.250  -0.0066   0.1127  -2.2636
 6TE  H7   H  H     0   0.240  -0.8760  -0.3023   0.6379
 6TE  H8   H  H     0   0.255  -0.9570  -1.5210  -0.6589
 6TE  H9   H  H     0   0.264  -1.4506   2.1455  -2.0865
 6TE  H10  H  H     0   0.253  -1.2196   2.1517  -0.3212
 6TE  H16  H  HCR5  0   0.257   3.7930   2.4039   0.6895
 6TE  H17  H  HCR5  0   0.285   6.0911   1.3936   1.5867

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
 6TE  N3   C7   aromatic  1.338  0.020  1.338
 6TE  N3   C8   aromatic  1.328  0.020  1.328
 6TE  C4   N2   single    1.449  0.020  1.449
 6TE  C4   C3   single    1.540  0.020  1.540
 6TE  C4   C5   single    1.533  0.020  1.533
 6TE  N2   S1   single    1.647  0.020  1.647
 6TE  C7   N1   single    1.349  0.020  1.349
 6TE  C7   C10  aromatic  1.418  0.020  1.418
 6TE  C6   S1   single    1.780  0.020  1.780
 6TE  C9   N5   aromatic  1.352  0.020  1.352
 6TE  C9   N4   aromatic  1.336  0.020  1.336
 6TE  C9   C10  aromatic  1.407  0.020  1.407
 6TE  C8   N4   aromatic  1.316  0.020  1.316
 6TE  N5   C12  aromatic  1.370  0.020  1.370
 6TE  C1   N1   single    1.448  0.020  1.448
 6TE  N1   C2   single    1.450  0.020  1.450
 6TE  C2   C3   single    1.538  0.020  1.538
 6TE  C2   C5   single    1.540  0.020  1.540
 6TE  S1   O1   double    1.455  0.020  1.455
 6TE  S1   O2   double    1.456  0.020  1.456
 6TE  C10  C11  aromatic  1.434  0.020  1.434
 6TE  C11  C12  aromatic  1.362  0.020  1.362
 6TE  C4   H2   single    0.970  0.020  1.090
 6TE  N2   H11  single    0.890  0.020  1.040
 6TE  C6   H12  single    0.970  0.020  1.090
 6TE  C6   H13  single    0.970  0.020  1.090
 6TE  C6   H14  single    0.970  0.020  1.090
 6TE  C8   H15  single    0.930  0.020  1.080
 6TE  N5   H3   single    0.860  0.020  1.020
 6TE  C1   H4   single    0.970  0.020  1.090
 6TE  C1   H5   single    0.970  0.020  1.090
 6TE  C1   H6   single    0.970  0.020  1.090
 6TE  C2   H1   single    0.970  0.020  1.090
 6TE  C3   H7   single    0.970  0.020  1.090
 6TE  C3   H8   single    0.970  0.020  1.090
 6TE  C5   H9   single    0.970  0.020  1.090
 6TE  C5   H10  single    0.970  0.020  1.090
 6TE  C11  H16  single    0.930  0.020  1.080
 6TE  C12  H17  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
 6TE  C8   N3   C7   119.62  3.000
 6TE  H2   C4   C5   110.51  3.000
 6TE  H2   C4   C3   111.01  3.000
 6TE  C5   C4   C3    88.45  3.000
 6TE  H2   C4   N2   108.62  3.000
 6TE  C5   C4   N2   115.54  3.000
 6TE  C3   C4   N2   121.32  3.000
 6TE  H11  N2   S1   111.89  3.000
 6TE  H11  N2   C4   114.31  3.000
 6TE  S1   N2   C4   120.16  3.000
 6TE  C10  C7   N1   124.24  3.000
 6TE  C10  C7   N3   118.72  3.000
 6TE  N1   C7   N3   117.05  3.000
 6TE  H14  C6   H13  109.69  3.000
 6TE  H14  C6   H12  110.33  3.000
 6TE  H13  C6   H12  109.97  3.000
 6TE  H14  C6   S1   109.64  3.000
 6TE  H13  C6   S1   107.96  3.000
 6TE  H12  C6   S1   109.20  3.000
 6TE  C10  C9   N4   126.59  3.000
 6TE  C10  C9   N5   108.07  3.000
 6TE  N4   C9   N5   125.33  3.000
 6TE  H15  C8   N4   116.46  3.000
 6TE  H15  C8   N3   115.53  3.000
 6TE  N4   C8   N3   128.02  3.000
 6TE  H3   N5   C12  125.60  3.000
 6TE  H3   N5   C9   125.00  3.000
 6TE  C12  N5   C9   109.39  3.000
 6TE  H6   C1   H5   108.59  3.000
 6TE  H6   C1   H4   107.06  3.000
 6TE  H5   C1   H4   107.66  3.000
 6TE  H6   C1   N1   111.29  3.000
 6TE  H5   C1   N1   112.33  3.000
 6TE  H4   C1   N1   109.70  3.000
 6TE  C2   N1   C1   119.64  3.000
 6TE  C2   N1   C7   118.94  3.000
 6TE  C1   N1   C7   120.52  3.000
 6TE  H1   C2   C5   109.76  3.000
 6TE  H1   C2   C3   109.55  3.000
 6TE  C5   C2   C3    88.25  3.000
 6TE  H1   C2   N1   110.55  3.000
 6TE  C5   C2   N1   117.45  3.000
 6TE  C3   C2   N1   119.35  3.000
 6TE  H8   C3   H7   109.61  3.000
 6TE  H8   C3   C2   117.89  3.000
 6TE  H7   C3   C2   110.76  3.000
 6TE  H8   C3   C4   118.74  3.000
 6TE  H7   C3   C4   111.01  3.000
 6TE  C2   C3   C4    87.17  3.000
 6TE  H10  C5   H9   109.42  3.000
 6TE  H10  C5   C2   111.20  3.000
 6TE  H9   C5   C2   118.72  3.000
 6TE  H10  C5   C4   109.99  3.000
 6TE  H9   C5   C4   118.53  3.000
 6TE  C2   C5   C4    87.35  3.000
 6TE  O2   S1   O1   119.37  3.000
 6TE  O2   S1   C6   107.90  3.000
 6TE  O1   S1   C6   108.08  3.000
 6TE  O2   S1   N2   107.15  3.000
 6TE  O1   S1   N2   106.43  3.000
 6TE  C6   S1   N2   107.36  3.000
 6TE  C8   N4   C9   112.40  3.000
 6TE  C11  C10  C9   106.36  3.000
 6TE  C11  C10  C7   138.98  3.000
 6TE  C9   C10  C7   114.65  3.000
 6TE  H16  C11  C12  124.75  3.000
 6TE  H16  C11  C10  128.59  3.000
 6TE  C12  C11  C10  106.67  3.000
 6TE  H17  C12  C11  129.82  3.000
 6TE  H17  C12  N5   120.67  3.000
 6TE  C11  C12  N5   109.52  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
 6TE  CONST_01  C9   C10  C7   N3     0.00   0.0  0
 6TE  CONST_02  C11  C10  C7   N3   180.00   0.0  0
 6TE  CONST_03  C9   N4   C8   N3     0.00   0.0  0
 6TE  CONST_04  N4   C8   N3   C7     0.00   0.0  0
 6TE  CONST_05  N5   C9   C10  C7   180.00   0.0  0
 6TE  CONST_06  N4   C9   C10  C7     0.00   0.0  0
 6TE  CONST_07  C12  C11  C10  C7   180.00   0.0  0
 6TE  CONST_08  C11  C12  N5   C9     0.00   0.0  0
 6TE  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 6TE  CONST_10  C10  C7   N3   C8     0.00   0.0  0
 6TE  CONST_11  N5   C9   N4   C8   180.00   0.0  0
 6TE  CONST_12  C10  C9   N4   C8     0.00   0.0  0
 6TE  CONST_13  C11  C10  C9   N5     0.00   0.0  0
 6TE  CONST_14  C10  C11  C12  N5     0.00   0.0  0
 6TE  CONST_15  C12  N5   C9   N4   180.00   0.0  0
 6TE  CONST_16  C11  C10  C9   N4   180.00   0.0  0
 6TE  CONST_17  C12  N5   C9   C10    0.00   0.0  0
 6TE  CONST_18  N1   C7   C10  C9   180.00   0.0  0
 6TE  CONST_19  N1   C7   N3   C8   180.00   0.0  0
 6TE  CONST_20  C11  C10  C7   N1     0.00   0.0  0
 6TE  CONST_21  C2   N1   C7   N3     0.00   0.0  0
 6TE  CONST_22  C10  C7   N1   C2   180.00   0.0  0
 6TE  CONST_23  H15  C8   N3   C7   180.00   0.0  0
 6TE  CONST_24  H16  C11  C10  C7     0.00   0.0  0
 6TE  CONST_25  H17  C12  N5   C9   180.00   0.0  0
 6TE  CONST_26  H3   N5   C9   N4     0.00   0.0  0
 6TE  CONST_27  C1   N1   C7   N3   180.00   0.0  0
 6TE  CONST_28  C10  C7   N1   C1     0.00   0.0  0
 6TE  Var_01    C6   S1   N2   C4    65.76  30.0  3
 6TE  Var_02    H4   C1   N1   C7   163.47  30.0  3
 6TE  Var_03    H12  C6   S1   N2    59.58  30.0  3

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
 6TE  chir_01  C4  N2  C3  C5  positiv
 6TE  chir_02  C2  N1  C3  C5  negativ

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
 6TE  plan-1  N3   0.020
 6TE  plan-1  C7   0.020
 6TE  plan-1  C9   0.020
 6TE  plan-1  C8   0.020
 6TE  plan-1  N5   0.020
 6TE  plan-1  N1   0.020
 6TE  plan-1  N4   0.020
 6TE  plan-1  C10  0.020
 6TE  plan-1  C11  0.020
 6TE  plan-1  C12  0.020
 6TE  plan-1  H15  0.020
 6TE  plan-1  H3   0.020
 6TE  plan-1  H16  0.020
 6TE  plan-1  H17  0.020
 6TE  plan-2  C7   0.020
 6TE  plan-2  C1   0.020
 6TE  plan-2  N1   0.020
 6TE  plan-2  C2   0.020

