# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:12:25 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14
#
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
 6K2  6K2  2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide  ligand  52  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_6K2
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
 6K2  C5   C  CR15  0   0.024  -1.9118  -0.3119  -0.6755
 6K2  C6   C  CR5   0  -0.216  -2.9056   0.1320   0.1721
 6K2  C7   C  C     0   0.326  -3.2023   1.4940   0.5822
 6K2  C10  C  CR16  0  -0.074  -2.6524   3.8491  -0.0210
 6K2  C13  C  CR6   0   0.271   0.0234   3.3781   0.0281
 6K2  C15  C  C     0   0.561   1.9989   2.1415  -0.6309
 6K2  C17  C  CH2   0  -0.687   3.5165   2.1637  -0.6220
 6K2  C20  C  CR16  0  -0.226   4.8334  -0.9430   1.0927
 6K2  C21  C  CR6   0  -0.008   4.9821  -1.8089   0.0102
 6K2  C22  C  CSP   0   0.054   5.4530  -3.1387   0.2240
 6K2  C24  C  CR16  0  -0.225   4.6762  -1.3812  -1.2816
 6K2  C26  C  CR16  0  -0.225  -0.8413   2.3406   0.3458
 6K2  C28  C  CR16  0  -0.086  -4.7266  -1.3701   1.3484
 6K2  C2   C  CH1   0  -0.143  -1.0580  -2.4673  -1.6405
 6K2  C3   C  CH3   0  -0.664   0.3707  -2.3308  -1.1333
 6K2  N4   N  NR5   0  -0.513  -1.9705  -1.6562  -0.8288
 6K2  O8   O  O     0  -0.403  -4.2487   1.7681   1.1451
 6K2  C9   C  CR6   0  -0.120  -2.2089   2.5636   0.2871
 6K2  N11  N  N     0  -0.392  -1.8296   4.8527  -0.2788
 6K2  C12  C  CR16  0  -0.097  -0.5237   4.6209  -0.2688
 6K2  O16  O  O     0  -0.440   1.3698   1.2614  -1.1839
 6K2  C18  C  CR6   0   0.154   4.0608   0.7819  -0.4088
 6K2  C19  C  CR16  0  -0.279   4.3742   0.3438   0.8751
 6K2  N23  N  NS    0  -0.254   5.8265  -4.2152   0.3970
 6K2  C25  C  CR16  0  -0.276   4.2169  -0.0925  -1.4810
 6K2  C27  C  CR56  0   0.012  -3.6380  -1.0404   0.5525
 6K2  N29  N  N     0  -0.411  -5.1174  -2.6320   1.4685
 6K2  C30  C  CR16  0   0.043  -4.4383  -3.5695   0.8072
 6K2  N31  N  N     0  -0.423  -3.3899  -3.3892   0.0225
 6K2  C32  C  CR56  0   0.530  -3.0162  -2.1276  -0.0861
 6K2  H1   H  HCR5  0   0.328  -1.1605   0.2614  -1.1965
 6K2  H2   H  HCR6  0   0.275  -3.7137   4.0628  -0.0734
 6K2  H3   H  HCH2  0   0.313   3.8362   2.5554  -1.5919
 6K2  H4   H  HCH2  0   0.291   3.8948   2.8504   0.1364
 6K2  H5   H  HCR6  0   0.281   5.0738  -1.2753   2.0932
 6K2  H6   H  HCR6  0   0.280   4.7961  -2.0536  -2.1202
 6K2  H7   H  HCR6  0   0.304  -0.4501   1.3863   0.6668
 6K2  H8   H  HCR6  0   0.274  -5.2898  -0.6211   1.8913
 6K2  H9   H  HCH3  0   0.248  -0.5793  -2.7809  -3.7109
 6K2  H10  H  HCH3  0   0.247  -2.2252  -2.2029  -3.4502
 6K2  H11  H  HCH3  0   0.229  -0.8565  -1.0900  -3.3112
 6K2  H12  H  HCH1  0   0.276  -1.3891  -3.4959  -1.4954
 6K2  H13  H  HCH3  0   0.244   0.7552  -1.3184  -1.2640
 6K2  H14  H  HCH3  0   0.245   0.4420  -2.5912  -0.0774
 6K2  H15  H  HCH3  0   0.246   1.0204  -3.0051  -1.6905
 6K2  H16  H  HCR6  0   0.286   0.1269   5.4585  -0.4998
 6K2  H17  H  HNH1  0   0.421   1.9938   3.9399   0.3365
 6K2  H18  H  HCR6  0   0.269   4.2598   1.0145   1.7174
 6K2  H19  H  HCR6  0   0.265   3.9829   0.2369  -2.4846
 6K2  H20  H  HCR6  0   0.262  -4.7841  -4.5896   0.9264
 6K2  N14  N  NH1   0  -0.744   1.4095   3.1852   0.0099
 6K2  C1   C  CH3   0  -0.649  -1.1933  -2.1086  -3.1128

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
 6K2  N29  C28  aromatic  1.327  0.020  1.327
 6K2  N29  C30  aromatic  1.333  0.020  1.333
 6K2  C28  C27  aromatic  1.388  0.020  1.388
 6K2  O8   C7   double    1.219  0.020  1.219
 6K2  C19  C20  aromatic  1.384  0.020  1.384
 6K2  C19  C18  aromatic  1.392  0.020  1.392
 6K2  C30  N31  aromatic  1.322  0.020  1.322
 6K2  C20  C21  aromatic  1.394  0.020  1.394
 6K2  C7   C9   single    1.489  0.020  1.489
 6K2  C7   C6   single    1.453  0.020  1.453
 6K2  C27  C6   aromatic  1.434  0.020  1.434
 6K2  C27  C32  aromatic  1.406  0.020  1.406
 6K2  C26  C9   aromatic  1.387  0.020  1.387
 6K2  C26  C13  aromatic  1.388  0.020  1.388
 6K2  C9   C10  aromatic  1.394  0.020  1.394
 6K2  C17  C18  single    1.500  0.020  1.500
 6K2  C17  C15  single    1.518  0.020  1.518
 6K2  N14  C13  single    1.400  0.020  1.400
 6K2  N14  C15  single    1.359  0.020  1.359
 6K2  C6   C5   aromatic  1.380  0.020  1.380
 6K2  C18  C25  aromatic  1.392  0.020  1.392
 6K2  C13  C12  aromatic  1.390  0.020  1.390
 6K2  C15  O16  double    1.215  0.020  1.215
 6K2  C21  C22  single    1.427  0.020  1.427
 6K2  C21  C24  aromatic  1.395  0.020  1.395
 6K2  N31  C32  aromatic  1.320  0.020  1.320
 6K2  C10  N11  aromatic  1.323  0.020  1.323
 6K2  C22  N23  triple    1.153  0.020  1.153
 6K2  C32  N4   aromatic  1.367  0.020  1.367
 6K2  C12  N11  aromatic  1.326  0.020  1.326
 6K2  C25  C24  aromatic  1.383  0.020  1.383
 6K2  C5   N4   aromatic  1.354  0.020  1.354
 6K2  N4   C2   single    1.466  0.020  1.466
 6K2  C2   C3   single    1.522  0.020  1.522
 6K2  C2   C1   single    1.521  0.020  1.521
 6K2  C5   H1   single    0.930  0.020  1.080
 6K2  C10  H2   single    0.930  0.020  1.080
 6K2  C17  H3   single    0.970  0.020  1.090
 6K2  C17  H4   single    0.970  0.020  1.090
 6K2  C20  H5   single    0.930  0.020  1.080
 6K2  C24  H6   single    0.930  0.020  1.080
 6K2  C26  H7   single    0.930  0.020  1.080
 6K2  C28  H8   single    0.930  0.020  1.080
 6K2  C1   H9   single    0.970  0.020  1.090
 6K2  C1   H10  single    0.970  0.020  1.090
 6K2  C1   H11  single    0.970  0.020  1.090
 6K2  C2   H12  single    0.970  0.020  1.090
 6K2  C3   H13  single    0.970  0.020  1.090
 6K2  C3   H14  single    0.970  0.020  1.090
 6K2  C3   H15  single    0.970  0.020  1.090
 6K2  C12  H16  single    0.930  0.020  1.080
 6K2  N14  H17  single    0.860  0.020  1.020
 6K2  C19  H18  single    0.930  0.020  1.080
 6K2  C25  H19  single    0.930  0.020  1.080
 6K2  C30  H20  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
 6K2  H1   C5   N4   120.19  3.000
 6K2  H1   C5   C6   128.84  3.000
 6K2  N4   C5   C6   110.96  3.000
 6K2  C27  C6   C7   125.97  3.000
 6K2  C27  C6   C5   105.54  3.000
 6K2  C7   C6   C5   128.47  3.000
 6K2  C9   C7   O8   120.16  3.000
 6K2  C9   C7   C6   118.76  3.000
 6K2  O8   C7   C6   121.08  3.000
 6K2  H2   C10  N11  116.74  3.000
 6K2  H2   C10  C9   120.26  3.000
 6K2  N11  C10  C9   123.00  3.000
 6K2  N14  C13  C12  120.68  3.000
 6K2  C12  C13  C26  118.17  3.000
 6K2  N14  C13  C26  121.14  3.000
 6K2  O16  C15  N14  123.12  3.000
 6K2  O16  C15  C17  122.07  3.000
 6K2  N14  C15  C17  114.80  3.000
 6K2  H4   C17  H3   106.84  3.000
 6K2  H4   C17  C18  110.81  3.000
 6K2  H3   C17  C18  110.47  3.000
 6K2  H4   C17  C15  111.11  3.000
 6K2  H3   C17  C15  106.99  3.000
 6K2  C18  C17  C15  110.49  3.000
 6K2  H5   C20  C19  120.34  3.000
 6K2  H5   C20  C21  120.25  3.000
 6K2  C19  C20  C21  119.41  3.000
 6K2  C24  C21  C22  119.80  3.000
 6K2  C24  C21  C20  120.35  3.000
 6K2  C22  C21  C20  119.85  3.000
 6K2  N23  C22  C21  180.00  3.000
 6K2  H6   C24  C25  120.30  3.000
 6K2  H6   C24  C21  120.21  3.000
 6K2  C25  C24  C21  119.49  3.000
 6K2  H7   C26  C9   120.78  3.000
 6K2  H7   C26  C13  120.19  3.000
 6K2  C9   C26  C13  118.99  3.000
 6K2  H8   C28  N29  117.34  3.000
 6K2  H8   C28  C27  122.07  3.000
 6K2  N29  C28  C27  120.59  3.000
 6K2  H12  C2   N4   105.03  3.000
 6K2  H12  C2   C3   108.98  3.000
 6K2  N4   C2   C3   110.49  3.000
 6K2  H12  C2   C1   108.92  3.000
 6K2  C3   C2   C1   112.63  3.000
 6K2  N4   C2   C1   110.49  3.000
 6K2  H15  C3   H14  107.97  3.000
 6K2  H15  C3   H13  107.63  3.000
 6K2  H14  C3   H13  108.35  3.000
 6K2  H15  C3   C2   109.50  3.000
 6K2  H14  C3   C2   111.27  3.000
 6K2  H13  C3   C2   111.98  3.000
 6K2  C32  N4   C2   125.90  3.000
 6K2  C2   N4   C5   125.79  3.000
 6K2  C32  N4   C5   108.31  3.000
 6K2  C26  C9   C10  118.11  3.000
 6K2  C10  C9   C7   119.59  3.000
 6K2  C26  C9   C7   122.27  3.000
 6K2  C12  N11  C10  118.57  3.000
 6K2  H16  C12  N11  116.98  3.000
 6K2  H16  C12  C13  119.96  3.000
 6K2  N11  C12  C13  123.06  3.000
 6K2  C25  C18  C19  119.16  3.000
 6K2  C25  C18  C17  120.64  3.000
 6K2  C19  C18  C17  120.16  3.000
 6K2  H18  C19  C18  119.91  3.000
 6K2  H18  C19  C20  119.26  3.000
 6K2  C18  C19  C20  120.82  3.000
 6K2  H19  C25  C18  119.93  3.000
 6K2  H19  C25  C24  119.30  3.000
 6K2  C18  C25  C24  120.77  3.000
 6K2  C32  C27  C28  115.06  3.000
 6K2  C32  C27  C6   106.62  3.000
 6K2  C28  C27  C6   138.32  3.000
 6K2  C30  N29  C28  118.29  3.000
 6K2  H20  C30  N31  116.53  3.000
 6K2  H20  C30  N29  116.41  3.000
 6K2  N31  C30  N29  127.05  3.000
 6K2  C32  N31  C30  113.80  3.000
 6K2  N31  C32  C27  125.20  3.000
 6K2  N31  C32  N4   126.22  3.000
 6K2  C27  C32  N4   108.57  3.000
 6K2  H17  N14  C15  118.42  3.000
 6K2  H17  N14  C13  117.80  3.000
 6K2  C15  N14  C13  122.78  3.000
 6K2  H11  C1   H10  108.48  3.000
 6K2  H11  C1   H9   107.60  3.000
 6K2  H10  C1   H9   108.08  3.000
 6K2  H11  C1   C2   111.63  3.000
 6K2  H10  C1   C2   111.31  3.000
 6K2  H9   C1   C2   109.61  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
 6K2  CONST_01  C28  C27  C6   C5    180.00   0.0  0
 6K2  CONST_02  C32  C27  C6   C5      0.00   0.0  0
 6K2  CONST_03  C27  C32  N4   C5      0.00   0.0  0
 6K2  CONST_04  N31  C32  N4   C5    180.00   0.0  0
 6K2  CONST_05  N29  C28  C27  C6    180.00   0.0  0
 6K2  CONST_06  N31  C32  C27  C6    180.00   0.0  0
 6K2  CONST_07  N4   C32  C27  C6      0.00   0.0  0
 6K2  CONST_08  C32  N4   C5   C6      0.00   0.0  0
 6K2  CONST_09  C13  C26  C9   C10     0.00   0.0  0
 6K2  CONST_10  C13  C12  N11  C10     0.00   0.0  0
 6K2  CONST_11  C25  C18  C19  C20     0.00   0.0  0
 6K2  CONST_12  C25  C24  C21  C20     0.00   0.0  0
 6K2  CONST_13  C18  C19  C20  C21     0.00   0.0  0
 6K2  CONST_14  C18  C25  C24  C21     0.00   0.0  0
 6K2  CONST_15  C19  C20  C21  C24     0.00   0.0  0
 6K2  CONST_16  C19  C18  C25  C24     0.00   0.0  0
 6K2  CONST_17  N11  C10  C9   C26     0.00   0.0  0
 6K2  CONST_18  N11  C12  C13  C26     0.00   0.0  0
 6K2  CONST_19  N31  C30  N29  C28     0.00   0.0  0
 6K2  CONST_20  N31  C32  C27  C28     0.00   0.0  0
 6K2  CONST_21  N4   C32  C27  C28   180.00   0.0  0
 6K2  CONST_22  C30  N31  C32  N4    180.00   0.0  0
 6K2  CONST_23  C27  C6   C5   N4      0.00   0.0  0
 6K2  CONST_24  C12  C13  C26  C9      0.00   0.0  0
 6K2  CONST_25  C12  N11  C10  C9      0.00   0.0  0
 6K2  CONST_26  C30  N29  C28  C27     0.00   0.0  0
 6K2  CONST_27  C30  N31  C32  C27     0.00   0.0  0
 6K2  CONST_28  C32  C27  C28  N29     0.00   0.0  0
 6K2  CONST_29  C32  N31  C30  N29     0.00   0.0  0
 6K2  CONST_30  C2   N4   C5   C6    180.00   0.0  0
 6K2  CONST_31  C13  C26  C9   C7    180.00   0.0  0
 6K2  CONST_32  N11  C10  C9   C7    180.00   0.0  0
 6K2  CONST_33  C28  C27  C6   C7      0.00   0.0  0
 6K2  CONST_34  C32  C27  C6   C7    180.00   0.0  0
 6K2  CONST_35  N4   C5   C6   C7    180.00   0.0  0
 6K2  CONST_36  C20  C19  C18  C17   180.00   0.0  0
 6K2  CONST_37  C24  C25  C18  C17   180.00   0.0  0
 6K2  CONST_38  C19  C20  C21  C22   180.00   0.0  0
 6K2  CONST_39  C25  C24  C21  C22   180.00   0.0  0
 6K2  CONST_40  C27  C32  N4   C2    180.00   0.0  0
 6K2  CONST_41  N31  C32  N4   C2      0.00   0.0  0
 6K2  CONST_42  N14  C13  C26  C9    180.00   0.0  0
 6K2  CONST_43  N14  C13  C12  N11   180.00   0.0  0
 6K2  CONST_44  H8   C28  C27  C6      0.00   0.0  0
 6K2  CONST_45  H7   C26  C9   C10   180.00   0.0  0
 6K2  CONST_46  H16  C12  N11  C10   180.00   0.0  0
 6K2  CONST_47  H6   C24  C21  C20   180.00   0.0  0
 6K2  CONST_48  H18  C19  C20  C21   180.00   0.0  0
 6K2  CONST_49  H19  C25  C24  C21   180.00   0.0  0
 6K2  CONST_50  H5   C20  C21  C24   180.00   0.0  0
 6K2  CONST_51  H2   C10  C9   C26   180.00   0.0  0
 6K2  CONST_52  H20  C30  N29  C28   180.00   0.0  0
 6K2  CONST_53  H1   C5   C6   C27   180.00   0.0  0
 6K2  CONST_57  C17  C15  N14  C13   180.00   0.0  0
 6K2  CONST_58  O16  C15  N14  C13     0.00   0.0  0
 6K2  Var_01    C9   C7   C6   C5    -12.36  30.0  2
 6K2  Var_02    C26  C9   C7   C6    -36.36  30.0  2
 6K2  Var_03    C3   C2   N4   C5     60.67  30.0  2
 6K2  Var_04    C19  C18  C17  C15   -93.54  30.0  2
 6K2  Var_05    C18  C17  C15  N14   139.93  30.0  1
 6K2  Var_06    H13  C3   C2   N4    -65.61  30.0  3
 6K2  Var_07    H9   C1   C2   N4   -174.78  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
 6K2  plan-1  C7   0.020
 6K2  plan-1  C10  0.020
 6K2  plan-1  C13  0.020
 6K2  plan-1  C26  0.020
 6K2  plan-1  C9   0.020
 6K2  plan-1  N11  0.020
 6K2  plan-1  C12  0.020
 6K2  plan-1  H2   0.020
 6K2  plan-1  H7   0.020
 6K2  plan-1  H16  0.020
 6K2  plan-1  N14  0.020
 6K2  plan-2  C17  0.020
 6K2  plan-2  C20  0.020
 6K2  plan-2  C21  0.020
 6K2  plan-2  C22  0.020
 6K2  plan-2  C24  0.020
 6K2  plan-2  C18  0.020
 6K2  plan-2  C19  0.020
 6K2  plan-2  N23  0.020
 6K2  plan-2  C25  0.020
 6K2  plan-2  H5   0.020
 6K2  plan-2  H6   0.020
 6K2  plan-2  H18  0.020
 6K2  plan-2  H19  0.020
 6K2  plan-3  C5   0.020
 6K2  plan-3  C6   0.020
 6K2  plan-3  C7   0.020
 6K2  plan-3  C28  0.020
 6K2  plan-3  C2   0.020
 6K2  plan-3  N4   0.020
 6K2  plan-3  C27  0.020
 6K2  plan-3  N29  0.020
 6K2  plan-3  C30  0.020
 6K2  plan-3  N31  0.020
 6K2  plan-3  C32  0.020
 6K2  plan-3  H1   0.020
 6K2  plan-3  H8   0.020
 6K2  plan-3  H20  0.020
 6K2  plan-4  C13  0.020
 6K2  plan-4  C15  0.020
 6K2  plan-4  C17  0.020
 6K2  plan-4  O16  0.020
 6K2  plan-4  H17  0.020
 6K2  plan-4  N14  0.020
 6K2  plan-5  C6   0.020
 6K2  plan-5  C7   0.020
 6K2  plan-5  O8   0.020
 6K2  plan-5  C9   0.020

