# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 11:02:33 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14
#
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
 6K1  6K1  N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide  ligand  53  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6K1
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
 6K1  C5   C   CR15  0   0.016  -4.2149  -0.7373  -1.5982
 6K1  C6   C   CR5   0  -0.126  -3.2609  -0.2588  -0.7287
 6K1  C7   C   C     0   0.320  -1.9062   0.0321  -1.1894
 6K1  C10  C   CR16  0  -0.073  -1.8122   2.3097  -0.1401
 6K1  C13  C   CR6   0   0.312   0.9131   2.1768   0.0525
 6K1  C15  C   C     0   0.564   3.2360   1.3152  -0.0396
 6K1  C17  C   CH2   0  -0.706   4.6427   1.7744   0.3040
 6K1  C20  C   CR16  0  -0.197   7.0023  -1.1610   0.7525
 6K1  C21  C   CR6   0  -0.054   7.5492  -1.2534  -0.5172
 6K1  C24  C   CR16  0  -0.302   6.2336   0.6039  -1.2446
 6K1  C26  C   CR56  0  -0.112  -3.9283  -0.1062   0.5376
 6K1  C2   C   CH1   0  -0.138  -6.6555  -1.3147  -1.5938
 6K1  C3   C   CH3   0  -0.654  -6.5042  -2.7334  -2.1230
 6K1  N4   N   NR5   0  -0.503  -5.4082  -0.8643  -0.9743
 6K1  O8   O   O     0  -0.400  -1.3974  -0.5957  -2.1015
 6K1  C9   C   CR6   0  -0.181  -1.1597   1.1602  -0.5673
 6K1  N11  N   N     0  -0.378  -1.1588   3.3545   0.3507
 6K1  C12  C   CR16  0  -0.135   0.1538   3.2833   0.4546
 6K1  O16  O   O     0  -0.445   2.9898   0.2195  -0.4991
 6K1  C18  C   CR6   0   0.163   5.6681   0.7205   0.0208
 6K1  C19  C   CR16  0  -0.307   6.0632  -0.1728   1.0103
 6K1  C23  C   CR16  0  -0.198   7.1736  -0.3768  -1.5231
 6K1  C25  C   CR16  0  -0.226   0.2288   1.0956  -0.4896
 6K1  C27  C   CR6   0   0.400  -3.6069   0.1836   1.8843
 6K1  N28  N   NH2   0  -0.817  -2.3685   0.4665   2.3153
 6K1  N29  N   N     0  -0.469  -4.5803   0.1913   2.7997
 6K1  C30  C   CR16  0   0.046  -5.8150  -0.1323   2.4342
 6K1  N31  N   N     0  -0.459  -6.2288  -0.5058   1.2411
 6K1  C32  C   CR56  0   0.514  -5.2587  -0.4891   0.3303
 6K1  H1   H   HCR5  0   0.316  -4.1079  -0.9536  -2.6496
 6K1  H2   H   HCR6  0   0.276  -2.8900   2.3993  -0.2135
 6K1  H3   H   HCH2  0   0.307   4.8597   2.6852  -0.2620
 6K1  H4   H   HCH2  0   0.307   4.6670   2.0628   1.3586
 6K1  H5   H   HCR6  0   0.279   7.3020  -1.8462   1.5338
 6K1  H6   H   HCR6  0   0.263   5.9451   1.2913  -2.0304
 6K1  H7   H   HCH3  0   0.245  -8.0623  -0.6459  -3.0761
 6K1  H8   H   HCH3  0   0.246  -7.2181   0.6704  -2.2601
 6K1  H9   H   HCH3  0   0.230  -6.3886  -0.2899  -3.4927
 6K1  H10  H   HCH1  0   0.273  -7.3894  -1.3151  -0.7881
 6K1  H11  H   HCH3  0   0.230  -5.7959  -2.7831  -2.9519
 6K1  H12  H   HCH3  0   0.246  -6.1654  -3.4116  -1.3399
 6K1  H13  H   HCH3  0   0.247  -7.4656  -3.0923  -2.4886
 6K1  H14  H   HCR6  0   0.285   0.6552   4.1488   0.8778
 6K1  H15  H   HNH1  0   0.425   2.6238   3.1301   0.6069
 6K1  H16  H   HCR6  0   0.263   5.6392  -0.0999   2.0044
 6K1  H17  H   HCR6  0   0.280   7.6073  -0.4530  -2.5109
 6K1  H18  H   HCR6  0   0.300   0.7454   0.2142  -0.8332
 6K1  H19  H   HNH2  0   0.408  -1.5633   0.2717   1.7479
 6K1  H20  H   HNH2  0   0.400  -2.2147   0.5158   3.3089
 6K1  H21  H   HCR6  0   0.252  -6.5632  -0.0994   3.2187
 6K1  N14  N   NH1   0  -0.750   2.2901   2.2578   0.2227
 6K1  C1   C   CH3   0  -0.651  -7.1014  -0.3336  -2.6675
 6K1  CL   CL  CL    0  -0.132   8.7272  -2.4814  -0.8528

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
 6K1  C1   C2   single    1.521  0.020  1.521
 6K1  C3   C2   single    1.522  0.020  1.522
 6K1  C2   N4   single    1.464  0.020  1.464
 6K1  N4   C5   aromatic  1.352  0.020  1.352
 6K1  N4   C32  aromatic  1.366  0.020  1.366
 6K1  C5   C6   aromatic  1.377  0.020  1.377
 6K1  C20  C19  aromatic  1.387  0.020  1.387
 6K1  C20  C21  aromatic  1.386  0.020  1.386
 6K1  N11  C12  aromatic  1.319  0.020  1.319
 6K1  N11  C10  aromatic  1.326  0.020  1.326
 6K1  C19  C18  aromatic  1.390  0.020  1.390
 6K1  C12  C13  aromatic  1.401  0.020  1.401
 6K1  C10  C9   aromatic  1.389  0.020  1.389
 6K1  C32  N31  aromatic  1.331  0.020  1.331
 6K1  C32  C26  aromatic  1.400  0.020  1.400
 6K1  CL   C21  single    1.734  0.020  1.734
 6K1  O16  C15  double    1.213  0.020  1.213
 6K1  N31  C30  aromatic  1.317  0.020  1.317
 6K1  C21  C23  aromatic  1.386  0.020  1.386
 6K1  C15  C17  single    1.519  0.020  1.519
 6K1  C15  N14  single    1.361  0.020  1.361
 6K1  C13  N14  single    1.390  0.020  1.390
 6K1  C13  C25  aromatic  1.390  0.020  1.390
 6K1  C18  C17  single    1.497  0.020  1.497
 6K1  C18  C24  aromatic  1.391  0.020  1.391
 6K1  C6   C26  aromatic  1.440  0.020  1.440
 6K1  C6   C7   single    1.460  0.020  1.460
 6K1  C9   C25  aromatic  1.392  0.020  1.392
 6K1  C9   C7   single    1.489  0.020  1.489
 6K1  C26  C27  aromatic  1.415  0.020  1.415
 6K1  C7   O8   double    1.219  0.020  1.219
 6K1  C23  C24  aromatic  1.387  0.020  1.387
 6K1  C30  N29  aromatic  1.328  0.020  1.328
 6K1  C27  N29  aromatic  1.336  0.020  1.336
 6K1  C27  N28  single    1.341  0.020  1.341
 6K1  C5   H1   single    0.930  0.020  1.080
 6K1  C10  H2   single    0.930  0.020  1.080
 6K1  C17  H3   single    0.970  0.020  1.090
 6K1  C17  H4   single    0.970  0.020  1.090
 6K1  C20  H5   single    0.930  0.020  1.080
 6K1  C24  H6   single    0.930  0.020  1.080
 6K1  C1   H7   single    0.970  0.020  1.090
 6K1  C1   H8   single    0.970  0.020  1.090
 6K1  C1   H9   single    0.970  0.020  1.090
 6K1  C2   H10  single    0.970  0.020  1.090
 6K1  C3   H11  single    0.970  0.020  1.090
 6K1  C3   H12  single    0.970  0.020  1.090
 6K1  C3   H13  single    0.970  0.020  1.090
 6K1  C12  H14  single    0.930  0.020  1.080
 6K1  N14  H15  single    0.860  0.020  1.020
 6K1  C19  H16  single    0.930  0.020  1.080
 6K1  C23  H17  single    0.930  0.020  1.080
 6K1  C25  H18  single    0.930  0.020  1.080
 6K1  N28  H19  single    0.890  0.020  1.040
 6K1  N28  H20  single    0.890  0.020  1.040
 6K1  C30  H21  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
 6K1  H1   C5   N4   121.22  3.000
 6K1  H1   C5   C6   128.06  3.000
 6K1  N4   C5   C6   110.65  3.000
 6K1  C26  C6   C7   133.36  3.000
 6K1  C7   C6   C5   120.86  3.000
 6K1  C26  C6   C5   105.73  3.000
 6K1  C9   C7   O8   119.59  3.000
 6K1  O8   C7   C6   121.39  3.000
 6K1  C9   C7   C6   118.97  3.000
 6K1  H2   C10  N11  116.72  3.000
 6K1  H2   C10  C9   120.97  3.000
 6K1  N11  C10  C9   122.30  3.000
 6K1  C25  C13  N14  125.52  3.000
 6K1  C25  C13  C12  117.36  3.000
 6K1  N14  C13  C12  117.12  3.000
 6K1  O16  C15  N14  123.88  3.000
 6K1  N14  C15  C17  112.99  3.000
 6K1  O16  C15  C17  123.13  3.000
 6K1  H4   C17  H3   105.96  3.000
 6K1  H4   C17  C18  110.66  3.000
 6K1  H3   C17  C18  110.62  3.000
 6K1  H4   C17  C15  108.57  3.000
 6K1  H3   C17  C15  108.56  3.000
 6K1  C18  C17  C15  112.24  3.000
 6K1  H5   C20  C19  120.30  3.000
 6K1  H5   C20  C21  120.69  3.000
 6K1  C19  C20  C21  119.01  3.000
 6K1  C23  C21  CL   119.43  3.000
 6K1  C23  C21  C20  121.05  3.000
 6K1  CL   C21  C20  119.52  3.000
 6K1  H6   C24  C23  118.92  3.000
 6K1  H6   C24  C18  119.90  3.000
 6K1  C23  C24  C18  121.17  3.000
 6K1  C32  C26  C27  114.39  3.000
 6K1  C27  C26  C6   138.92  3.000
 6K1  C32  C26  C6   106.34  3.000
 6K1  H10  C2   N4   105.13  3.000
 6K1  H10  C2   C3   108.89  3.000
 6K1  N4   C2   C3   110.45  3.000
 6K1  H10  C2   C1   108.94  3.000
 6K1  N4   C2   C1   110.49  3.000
 6K1  C3   C2   C1   112.64  3.000
 6K1  H13  C3   H12  108.08  3.000
 6K1  H13  C3   H11  107.62  3.000
 6K1  H12  C3   H11  108.40  3.000
 6K1  H13  C3   C2   109.64  3.000
 6K1  H12  C3   C2   111.17  3.000
 6K1  H11  C3   C2   111.79  3.000
 6K1  C32  N4   C2   125.60  3.000
 6K1  C32  N4   C5   108.56  3.000
 6K1  C2   N4   C5   125.83  3.000
 6K1  C25  C9   C10  119.32  3.000
 6K1  C25  C9   C7   119.23  3.000
 6K1  C10  C9   C7   121.33  3.000
 6K1  C12  N11  C10  118.49  3.000
 6K1  H14  C12  N11  116.56  3.000
 6K1  H14  C12  C13  119.41  3.000
 6K1  N11  C12  C13  124.02  3.000
 6K1  C19  C18  C24  118.56  3.000
 6K1  C24  C18  C17  120.63  3.000
 6K1  C19  C18  C17  120.80  3.000
 6K1  H16  C19  C18  119.91  3.000
 6K1  H16  C19  C20  118.91  3.000
 6K1  C18  C19  C20  121.18  3.000
 6K1  H17  C23  C24  120.34  3.000
 6K1  H17  C23  C21  120.63  3.000
 6K1  C24  C23  C21  119.02  3.000
 6K1  H18  C25  C9   119.88  3.000
 6K1  H18  C25  C13  121.64  3.000
 6K1  C9   C25  C13  118.48  3.000
 6K1  N29  C27  N28  116.82  3.000
 6K1  N28  C27  C26  123.98  3.000
 6K1  N29  C27  C26  119.20  3.000
 6K1  H20  N28  H19  116.40  3.000
 6K1  H20  N28  C27  117.94  3.000
 6K1  H19  N28  C27  121.19  3.000
 6K1  C30  N29  C27  119.18  3.000
 6K1  H21  C30  N31  116.55  3.000
 6K1  H21  C30  N29  115.79  3.000
 6K1  N31  C30  N29  127.65  3.000
 6K1  C32  N31  C30  112.79  3.000
 6K1  N31  C32  N4   124.79  3.000
 6K1  N31  C32  C26  126.50  3.000
 6K1  N4   C32  C26  108.70  3.000
 6K1  H15  N14  C15  116.22  3.000
 6K1  H15  N14  C13  115.11  3.000
 6K1  C15  N14  C13  128.66  3.000
 6K1  H9   C1   H8   108.41  3.000
 6K1  H9   C1   H7   107.69  3.000
 6K1  H8   C1   H7   108.04  3.000
 6K1  H9   C1   C2   111.59  3.000
 6K1  H8   C1   C2   111.21  3.000
 6K1  H7   C1   C2   109.77  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
 6K1  CONST_01  N31  C32  N4   C5    180.00   0.0  0
 6K1  CONST_02  C26  C32  N4   C5      0.00   0.0  0
 6K1  CONST_03  C32  C26  C6   C5      0.00   0.0  0
 6K1  CONST_04  C27  C26  C6   C5    180.00   0.0  0
 6K1  CONST_05  C32  N4   C5   C6      0.00   0.0  0
 6K1  CONST_06  N4   C32  C26  C6      0.00   0.0  0
 6K1  CONST_07  N31  C32  C26  C6    180.00   0.0  0
 6K1  CONST_08  N29  C27  C26  C6    180.00   0.0  0
 6K1  CONST_09  C13  C12  N11  C10     0.00   0.0  0
 6K1  CONST_10  C13  C25  C9   C10     0.00   0.0  0
 6K1  CONST_11  C24  C18  C19  C20     0.00   0.0  0
 6K1  CONST_12  C24  C23  C21  C20     0.00   0.0  0
 6K1  CONST_13  C18  C19  C20  C21     0.00   0.0  0
 6K1  CONST_14  C18  C24  C23  C21     0.00   0.0  0
 6K1  CONST_15  C30  N31  C32  C26     0.00   0.0  0
 6K1  CONST_16  N4   C5   C6   C26     0.00   0.0  0
 6K1  CONST_17  C30  N29  C27  C26     0.00   0.0  0
 6K1  CONST_18  C30  N31  C32  N4    180.00   0.0  0
 6K1  CONST_19  C27  C26  C32  N4    180.00   0.0  0
 6K1  CONST_20  C12  N11  C10  C9      0.00   0.0  0
 6K1  CONST_21  C12  C13  C25  C9      0.00   0.0  0
 6K1  CONST_22  C25  C13  C12  N11     0.00   0.0  0
 6K1  CONST_23  C25  C9   C10  N11     0.00   0.0  0
 6K1  CONST_24  C23  C21  C20  C19     0.00   0.0  0
 6K1  CONST_25  C23  C24  C18  C19     0.00   0.0  0
 6K1  CONST_26  N31  C32  C26  C27     0.00   0.0  0
 6K1  CONST_27  N31  C30  N29  C27     0.00   0.0  0
 6K1  CONST_28  C32  N31  C30  N29     0.00   0.0  0
 6K1  CONST_29  C32  C26  C27  N29     0.00   0.0  0
 6K1  CONST_30  C2   N4   C5   C6    180.00   0.0  0
 6K1  CONST_31  N28  C27  C26  C6      0.00   0.0  0
 6K1  CONST_32  N4   C5   C6   C7    180.00   0.0  0
 6K1  CONST_33  C32  C26  C6   C7    180.00   0.0  0
 6K1  CONST_34  C27  C26  C6   C7      0.00   0.0  0
 6K1  CONST_35  N11  C10  C9   C7    180.00   0.0  0
 6K1  CONST_36  C13  C25  C9   C7    180.00   0.0  0
 6K1  CONST_37  C20  C19  C18  C17   180.00   0.0  0
 6K1  CONST_38  C23  C24  C18  C17   180.00   0.0  0
 6K1  CONST_39  CL   C21  C23  C24   180.00   0.0  0
 6K1  CONST_40  C2   N4   C32  C26   180.00   0.0  0
 6K1  CONST_41  N31  C32  N4   C2      0.00   0.0  0
 6K1  CONST_42  N14  C13  C25  C9    180.00   0.0  0
 6K1  CONST_43  N14  C13  C12  N11   180.00   0.0  0
 6K1  CONST_44  CL   C21  C20  C19   180.00   0.0  0
 6K1  CONST_45  C32  C26  C27  N28   180.00   0.0  0
 6K1  CONST_46  C30  N29  C27  N28   180.00   0.0  0
 6K1  CONST_47  H14  C12  N11  C10   180.00   0.0  0
 6K1  CONST_48  H18  C25  C9   C10   180.00   0.0  0
 6K1  CONST_49  H17  C23  C21  C20   180.00   0.0  0
 6K1  CONST_50  H16  C19  C20  C21   180.00   0.0  0
 6K1  CONST_51  H6   C24  C23  C21   180.00   0.0  0
 6K1  CONST_52  H1   C5   C6   C26   180.00   0.0  0
 6K1  CONST_53  H2   C10  N11  C12   180.00   0.0  0
 6K1  CONST_54  H5   C20  C19  C18   180.00   0.0  0
 6K1  CONST_55  H21  C30  N29  C27   180.00   0.0  0
 6K1  CONST_56  C12  C13  N14  C15   180.00   0.0  0
 6K1  CONST_57  C25  C13  N14  C15     0.00   0.0  0
 6K1  CONST_59  H20  N28  C27  C26   180.00   0.0  0
 6K1  CONST_60  H15  N14  C13  C12     0.00   0.0  0
 6K1  CONST_61  O16  C15  N14  C13     0.00   0.0  0
 6K1  CONST_62  C17  C15  N14  C13   180.00   0.0  0
 6K1  Var_01    C9   C7   C6   C5    146.50  30.0  2
 6K1  Var_02    C10  C9   C7   C6    -33.97  30.0  2
 6K1  Var_03    C1   C2   N4   C5    -64.05  30.0  2
 6K1  Var_04    C19  C18  C17  C15   -92.60  30.0  2
 6K1  Var_05    C18  C17  C15  N14   179.47  30.0  3
 6K1  Var_06    H7   C1   C2   N4   -176.39  30.0  3
 6K1  Var_07    H11  C3   C2   N4    -66.49  30.0  3

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
 6K1  plan-1  C17  0.020
 6K1  plan-1  C20  0.020
 6K1  plan-1  C21  0.020
 6K1  plan-1  C24  0.020
 6K1  plan-1  C18  0.020
 6K1  plan-1  C19  0.020
 6K1  plan-1  C23  0.020
 6K1  plan-1  H5   0.020
 6K1  plan-1  H6   0.020
 6K1  plan-1  H16  0.020
 6K1  plan-1  H17  0.020
 6K1  plan-1  CL   0.020
 6K1  plan-2  C7   0.020
 6K1  plan-2  C10  0.020
 6K1  plan-2  C13  0.020
 6K1  plan-2  C9   0.020
 6K1  plan-2  N11  0.020
 6K1  plan-2  C12  0.020
 6K1  plan-2  C25  0.020
 6K1  plan-2  H2   0.020
 6K1  plan-2  H14  0.020
 6K1  plan-2  H18  0.020
 6K1  plan-2  N14  0.020
 6K1  plan-3  C5   0.020
 6K1  plan-3  C6   0.020
 6K1  plan-3  C7   0.020
 6K1  plan-3  C26  0.020
 6K1  plan-3  C2   0.020
 6K1  plan-3  N4   0.020
 6K1  plan-3  C27  0.020
 6K1  plan-3  N28  0.020
 6K1  plan-3  N29  0.020
 6K1  plan-3  C30  0.020
 6K1  plan-3  N31  0.020
 6K1  plan-3  C32  0.020
 6K1  plan-3  H1   0.020
 6K1  plan-3  H21  0.020
 6K1  plan-4  C13  0.020
 6K1  plan-4  C15  0.020
 6K1  plan-4  C17  0.020
 6K1  plan-4  O16  0.020
 6K1  plan-4  H15  0.020
 6K1  plan-4  N14  0.020
 6K1  plan-5  C27  0.020
 6K1  plan-5  N28  0.020
 6K1  plan-5  H19  0.020
 6K1  plan-5  H20  0.020
 6K1  plan-6  C6   0.020
 6K1  plan-6  C7   0.020
 6K1  plan-6  O8   0.020
 6K1  plan-6  C9   0.020

