# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:07:47 2022
#   Inital geometry file: a 123 line input string
#   Ligand name: N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C(=O)NC)nc4[nH]ccc24
#
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
 U8J  U8J  N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide  ligand  49  28  .  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_U8J
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
 U8J  C10  C  CR6   0   0.370  20.3725  -19.0907   2.9348
 U8J  C12  C  CR6   0   0.576  19.9832  -16.6657   2.3805
 U8J  C14  C  CR56  0   0.507  19.5102  -14.6522   1.5855
 U8J  C15  C  CR56  0  -0.045  19.8167  -14.0261   2.8141
 U8J  C16  C  CR15  0  -0.489  19.5693  -12.6266   2.6349
 U8J  C17  C  CR15  0   0.002  19.1465  -12.4729   1.3512
 U8J  C02  C  C     0   0.520  21.3027  -22.6232   5.2314
 U8J  C04  C  CH3   0  -0.511  21.0236  -25.0213   5.5688
 U8J  C05  C  CR6   0  -0.053  20.9692  -21.4314   4.4014
 U8J  C06  C  CR16  0  -0.264  21.1143  -20.1657   4.9619
 U8J  C07  C  CR16  0  -0.314  20.8196  -19.0109   4.2588
 U8J  C08  C  CR16  0  -0.280  20.5416  -21.5048   3.0748
 U8J  C09  C  CR16  0  -0.344  20.2516  -20.3635   2.3567
 U8J  C19  C  CR6   0   0.283  20.2431  -14.8929   3.8230
 U8J  C20  C  CR5   0  -0.192  20.6219  -14.4660   5.1564
 U8J  C21  C  CR15  0   0.013  20.8859  -13.1924   5.6342
 U8J  C24  C  CH2   0  -0.438  23.0632  -12.4013   8.2623
 U8J  C25  C  CH3   0  -0.668  24.0359  -12.3621   7.0943
 U8J  C27  C  CR15  0  -0.055  20.8178  -15.2898   6.2857
 U8J  N03  N  NH1   0  -0.643  20.7740  -23.7974   4.8460
 U8J  N11  N  NH1   0  -0.779  20.0459  -18.0152   2.1339
 U8J  N13  N  N     0  -0.491  19.5849  -15.9481   1.3349
 U8J  N18  N  NR15  0  -0.669  19.1144  -13.6945   0.7192
 U8J  N22  N  NR5   0  -0.267  21.1955  -13.3185   6.9289
 U8J  N26  N  N     0  -0.273  21.1581  -14.5853   7.3424
 U8J  N28  N  N     0  -0.521  20.3114  -16.2041   3.5834
 U8J  O01  O  O     0  -0.491  22.0226  -22.5310   6.2195
 U8J  H1   H  HCR5  0   0.255  19.6722  -11.8284   3.3503
 U8J  H2   H  HCR5  0   0.289  18.8560  -11.5790   0.8241
 U8J  H3   H  HCH3  0   0.248  20.5511  -25.8392   5.0321
 U8J  H4   H  HCH3  0   0.238  22.0908  -25.2299   5.6374
 U8J  H5   H  HCH3  0   0.234  20.6154  -24.9932   6.5806
 U8J  H6   H  HCR6  0   0.252  21.4595  -20.0716   5.9832
 U8J  H7   H  HCR6  0   0.302  20.9361  -18.0523   4.7352
 U8J  H8   H  HCR6  0   0.254  20.4486  -22.4560   2.5654
 U8J  H9   H  HCR6  0   0.270  19.9278  -20.4563   1.3266
 U8J  H10  H  HCR5  0   0.295  20.8961  -12.2289   5.1525
 U8J  H11  H  HCH2  0   0.259  21.4363  -11.3215   7.3358
 U8J  H12  H  HCH2  0   0.271  20.9510  -12.3006   8.7148
 U8J  H13  H  HCH2  0   0.234  23.1942  -13.3229   8.8331
 U8J  H14  H  HCH2  0   0.239  23.2723  -11.5804   8.9518
 U8J  H15  H  HCH3  0   0.237  25.0660  -12.3878   7.4493
 U8J  H16  H  HCH3  0   0.226  23.9012  -13.2135   6.4257
 U8J  H17  H  HCH3  0   0.222  23.9113  -11.4533   6.5026
 U8J  H18  H  HCR5  0   0.267  20.7033  -16.3604   6.3550
 U8J  H19  H  HNH1  0   0.405  20.0745  -23.8189   4.1239
 U8J  H20  H  HNH1  0   0.407  19.7610  -18.2494   1.1946
 U8J  H21  H  HNR5  0   0.412  18.8292  -13.8529  -0.2341
 U8J  C23  C  CH2   0  -0.298  21.6060  -12.2709   7.8434

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
 U8J  N18  C17  aromatic  1.376  0.020  1.376
 U8J  N18  C14  aromatic  1.351  0.020  1.351
 U8J  N13  C14  aromatic  1.322  0.020  1.322
 U8J  N13  C12  aromatic  1.329  0.020  1.329
 U8J  C17  C16  aromatic  1.360  0.020  1.360
 U8J  C14  C15  aromatic  1.413  0.020  1.413
 U8J  N11  C12  single    1.373  0.020  1.373
 U8J  N11  C10  single    1.380  0.020  1.380
 U8J  C12  N28  aromatic  1.330  0.020  1.330
 U8J  C09  C10  aromatic  1.403  0.020  1.403
 U8J  C09  C08  aromatic  1.379  0.020  1.379
 U8J  C16  C15  aromatic  1.432  0.020  1.432
 U8J  C15  C19  aromatic  1.397  0.020  1.397
 U8J  C10  C07  aromatic  1.400  0.020  1.400
 U8J  C08  C05  aromatic  1.396  0.020  1.396
 U8J  N28  C19  aromatic  1.335  0.020  1.335
 U8J  C19  C20  single    1.450  0.020  1.450
 U8J  C07  C06  aromatic  1.384  0.020  1.384
 U8J  C05  C06  aromatic  1.392  0.020  1.392
 U8J  C05  C02  single    1.490  0.020  1.490
 U8J  N03  C02  single    1.344  0.020  1.344
 U8J  N03  C04  single    1.443  0.020  1.443
 U8J  C20  C21  aromatic  1.386  0.020  1.386
 U8J  C20  C27  aromatic  1.411  0.020  1.411
 U8J  C02  O01  double    1.226  0.020  1.226
 U8J  C21  N22  aromatic  1.337  0.020  1.337
 U8J  C27  N26  aromatic  1.315  0.020  1.315
 U8J  C25  C24  single    1.520  0.020  1.520
 U8J  N22  N26  aromatic  1.333  0.020  1.333
 U8J  N22  C23  single    1.450  0.020  1.450
 U8J  C23  C24  single    1.522  0.020  1.522
 U8J  C16  H1   single    0.930  0.020  1.080
 U8J  C17  H2   single    0.930  0.020  1.080
 U8J  C04  H3   single    0.970  0.020  1.090
 U8J  C04  H4   single    0.970  0.020  1.090
 U8J  C04  H5   single    0.970  0.020  1.090
 U8J  C06  H6   single    0.930  0.020  1.080
 U8J  C07  H7   single    0.930  0.020  1.080
 U8J  C08  H8   single    0.930  0.020  1.080
 U8J  C09  H9   single    0.930  0.020  1.080
 U8J  C21  H10  single    0.930  0.020  1.080
 U8J  C23  H11  single    0.970  0.020  1.090
 U8J  C23  H12  single    0.970  0.020  1.090
 U8J  C24  H13  single    0.970  0.020  1.090
 U8J  C24  H14  single    0.970  0.020  1.090
 U8J  C25  H15  single    0.970  0.020  1.090
 U8J  C25  H16  single    0.970  0.020  1.090
 U8J  C25  H17  single    0.970  0.020  1.090
 U8J  C27  H18  single    0.930  0.020  1.080
 U8J  N03  H19  single    0.860  0.020  1.020
 U8J  N11  H20  single    0.860  0.020  1.020
 U8J  N18  H21  single    0.860  0.020  1.020

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
 U8J  N11  C10  C09  116.58  3.000
 U8J  C09  C10  C07  117.97  3.000
 U8J  N11  C10  C07  125.45  3.000
 U8J  N28  C12  N13  126.74  3.000
 U8J  N28  C12  N11  119.50  3.000
 U8J  N13  C12  N11  113.76  3.000
 U8J  N18  C14  N13  126.16  3.000
 U8J  N13  C14  C15  125.95  3.000
 U8J  N18  C14  C15  107.89  3.000
 U8J  C19  C15  C16  138.53  3.000
 U8J  C19  C15  C14  114.80  3.000
 U8J  C16  C15  C14  106.67  3.000
 U8J  H1   C16  C17  124.95  3.000
 U8J  H1   C16  C15  128.65  3.000
 U8J  C17  C16  C15  106.39  3.000
 U8J  H2   C17  N18  120.37  3.000
 U8J  H2   C17  C16  129.73  3.000
 U8J  N18  C17  C16  109.90  3.000
 U8J  O01  C02  N03  121.85  3.000
 U8J  O01  C02  C05  121.35  3.000
 U8J  N03  C02  C05  116.80  3.000
 U8J  H5   C04  H4   108.23  3.000
 U8J  H5   C04  H3   108.34  3.000
 U8J  H4   C04  H3   108.24  3.000
 U8J  H5   C04  N03  112.20  3.000
 U8J  H4   C04  N03  111.31  3.000
 U8J  H3   C04  N03  108.41  3.000
 U8J  C08  C05  C06  117.55  3.000
 U8J  C06  C05  C02  118.66  3.000
 U8J  C08  C05  C02  123.78  3.000
 U8J  H6   C06  C07  118.35  3.000
 U8J  H6   C06  C05  119.50  3.000
 U8J  C07  C06  C05  122.15  3.000
 U8J  H7   C07  C06  119.68  3.000
 U8J  H7   C07  C10  120.25  3.000
 U8J  C06  C07  C10  120.07  3.000
 U8J  H8   C08  C09  117.63  3.000
 U8J  H8   C08  C05  121.30  3.000
 U8J  C09  C08  C05  121.05  3.000
 U8J  H9   C09  C08  119.13  3.000
 U8J  H9   C09  C10  119.67  3.000
 U8J  C08  C09  C10  121.20  3.000
 U8J  N28  C19  C20  116.15  3.000
 U8J  C20  C19  C15  124.13  3.000
 U8J  N28  C19  C15  119.71  3.000
 U8J  C27  C20  C21  103.54  3.000
 U8J  C27  C20  C19  126.87  3.000
 U8J  C21  C20  C19  129.59  3.000
 U8J  H10  C21  N22  121.00  3.000
 U8J  H10  C21  C20  132.05  3.000
 U8J  N22  C21  C20  106.94  3.000
 U8J  H14  C24  H13  106.34  3.000
 U8J  H14  C24  C25  110.07  3.000
 U8J  H13  C24  C25  110.27  3.000
 U8J  H14  C24  C23  107.02  3.000
 U8J  H13  C24  C23  109.34  3.000
 U8J  C25  C24  C23  113.51  3.000
 U8J  H17  C25  H16  107.67  3.000
 U8J  H17  C25  H15  107.70  3.000
 U8J  H16  C25  H15  107.33  3.000
 U8J  H17  C25  C24  111.40  3.000
 U8J  H16  C25  C24  111.82  3.000
 U8J  H15  C25  C24  110.72  3.000
 U8J  H18  C27  N26  120.50  3.000
 U8J  H18  C27  C20  128.02  3.000
 U8J  N26  C27  C20  111.48  3.000
 U8J  H19  N03  C04  117.51  3.000
 U8J  H19  N03  C02  119.88  3.000
 U8J  C04  N03  C02  121.95  3.000
 U8J  H20  N11  C12  112.47  3.000
 U8J  H20  N11  C10  115.22  3.000
 U8J  C12  N11  C10  132.25  3.000
 U8J  C14  N13  C12  113.39  3.000
 U8J  H21  N18  C17  125.51  3.000
 U8J  H21  N18  C14  125.34  3.000
 U8J  C17  N18  C14  109.15  3.000
 U8J  N26  N22  C23  119.93  3.000
 U8J  C23  N22  C21  127.45  3.000
 U8J  N26  N22  C21  112.54  3.000
 U8J  N22  N26  C27  105.50  3.000
 U8J  C19  N28  C12  119.40  3.000
 U8J  H12  C23  H11  107.60  3.000
 U8J  H12  C23  N22  108.32  3.000
 U8J  H11  C23  N22  106.96  3.000
 U8J  H12  C23  C24  110.66  3.000
 U8J  H11  C23  C24  110.60  3.000
 U8J  N22  C23  C24  112.50  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
 U8J  CONST_01  C05  C08  C09  C10     0.00   0.0  0
 U8J  CONST_02  C05  C06  C07  C10     0.00   0.0  0
 U8J  CONST_03  N18  C14  N13  C12   180.00   0.0  0
 U8J  CONST_04  C15  C14  N13  C12     0.00   0.0  0
 U8J  CONST_05  C15  C19  N28  C12     0.00   0.0  0
 U8J  CONST_06  C20  C19  N28  C12   180.00   0.0  0
 U8J  CONST_07  C16  C17  N18  C14     0.00   0.0  0
 U8J  CONST_08  N28  C12  N13  C14     0.00   0.0  0
 U8J  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 U8J  CONST_10  N28  C19  C15  C14     0.00   0.0  0
 U8J  CONST_11  C20  C19  C15  C14   180.00   0.0  0
 U8J  CONST_12  C17  N18  C14  C15     0.00   0.0  0
 U8J  CONST_13  N18  C17  C16  C15     0.00   0.0  0
 U8J  CONST_14  C21  C20  C19  C15     0.00   0.0  0
 U8J  CONST_15  C27  C20  C19  C15   180.00   0.0  0
 U8J  CONST_16  N18  C14  C15  C16     0.00   0.0  0
 U8J  CONST_17  N13  C14  C15  C16   180.00   0.0  0
 U8J  CONST_18  N28  C19  C15  C16   180.00   0.0  0
 U8J  CONST_19  C20  C19  C15  C16     0.00   0.0  0
 U8J  CONST_20  N13  C14  N18  C17   180.00   0.0  0
 U8J  CONST_21  C19  C15  C16  C17   180.00   0.0  0
 U8J  CONST_22  C09  C10  C07  C06     0.00   0.0  0
 U8J  CONST_23  C09  C08  C05  C06     0.00   0.0  0
 U8J  CONST_24  C08  C09  C10  C07     0.00   0.0  0
 U8J  CONST_25  C08  C05  C06  C07     0.00   0.0  0
 U8J  CONST_26  N18  C14  C15  C19   180.00   0.0  0
 U8J  CONST_27  N13  C14  C15  C19     0.00   0.0  0
 U8J  CONST_28  N13  C12  N28  C19     0.00   0.0  0
 U8J  CONST_29  N22  C21  C20  C19   180.00   0.0  0
 U8J  CONST_30  N26  C27  C20  C19   180.00   0.0  0
 U8J  CONST_31  N26  N22  C21  C20     0.00   0.0  0
 U8J  CONST_32  N22  N26  C27  C20     0.00   0.0  0
 U8J  CONST_33  N28  C19  C20  C21   180.00   0.0  0
 U8J  CONST_34  N26  C27  C20  C21     0.00   0.0  0
 U8J  CONST_35  C27  N26  N22  C21     0.00   0.0  0
 U8J  CONST_36  N28  C19  C20  C27     0.00   0.0  0
 U8J  CONST_37  N22  C21  C20  C27     0.00   0.0  0
 U8J  CONST_38  N11  C12  N13  C14   180.00   0.0  0
 U8J  CONST_39  C09  C08  C05  C02   180.00   0.0  0
 U8J  CONST_40  C07  C06  C05  C02   180.00   0.0  0
 U8J  CONST_41  N11  C10  C07  C06   180.00   0.0  0
 U8J  CONST_42  N11  C10  C09  C08   180.00   0.0  0
 U8J  CONST_43  N11  C12  N28  C19   180.00   0.0  0
 U8J  CONST_44  C23  N22  C21  C20   180.00   0.0  0
 U8J  CONST_45  C27  N26  N22  C23   180.00   0.0  0
 U8J  CONST_46  H8   C08  C09  C10   180.00   0.0  0
 U8J  CONST_47  H6   C06  C07  C10   180.00   0.0  0
 U8J  CONST_48  H2   C17  N18  C14   180.00   0.0  0
 U8J  CONST_49  H1   C16  C15  C14   180.00   0.0  0
 U8J  CONST_50  H21  N18  C14  C15   180.00   0.0  0
 U8J  CONST_51  H9   C09  C08  C05   180.00   0.0  0
 U8J  CONST_52  H7   C07  C06  C05   180.00   0.0  0
 U8J  CONST_53  H10  C21  C20  C19     0.00   0.0  0
 U8J  CONST_54  H18  C27  C20  C19     0.00   0.0  0
 U8J  CONST_55  C05  C02  N03  C04   180.00   0.0  0
 U8J  CONST_56  H19  N03  C02  C05     0.00   0.0  0
 U8J  CONST_57  O01  C02  N03  C04     0.00   0.0  0
 U8J  Var_01    N13  C12  N11  C10  -178.26  30.0  2
 U8J  Var_02    C09  C10  N11  C12   176.30  30.0  2
 U8J  Var_03    N03  C02  C05  C06   159.71  30.0  2
 U8J  Var_04    C24  C23  N22  C21  -111.06  30.0  2
 U8J  Var_05    N22  C23  C24  C25    58.91  30.0  1
 U8J  Var_06    H3   C04  N03  C02  -176.13  30.0  3
 U8J  Var_07    H15  C25  C24  C23   175.99  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
 U8J  plan-1  C19  0.020
 U8J  plan-1  C20  0.020
 U8J  plan-1  C21  0.020
 U8J  plan-1  C27  0.020
 U8J  plan-1  N22  0.020
 U8J  plan-1  N26  0.020
 U8J  plan-1  H10  0.020
 U8J  plan-1  H18  0.020
 U8J  plan-1  C23  0.020
 U8J  plan-2  C10  0.020
 U8J  plan-2  C02  0.020
 U8J  plan-2  C05  0.020
 U8J  plan-2  C06  0.020
 U8J  plan-2  C07  0.020
 U8J  plan-2  C08  0.020
 U8J  plan-2  C09  0.020
 U8J  plan-2  N11  0.020
 U8J  plan-2  H6   0.020
 U8J  plan-2  H7   0.020
 U8J  plan-2  H8   0.020
 U8J  plan-2  H9   0.020
 U8J  plan-3  C12  0.020
 U8J  plan-3  C14  0.020
 U8J  plan-3  C15  0.020
 U8J  plan-3  C16  0.020
 U8J  plan-3  C17  0.020
 U8J  plan-3  C19  0.020
 U8J  plan-3  C20  0.020
 U8J  plan-3  N11  0.020
 U8J  plan-3  N13  0.020
 U8J  plan-3  N18  0.020
 U8J  plan-3  N28  0.020
 U8J  plan-3  H1   0.020
 U8J  plan-3  H2   0.020
 U8J  plan-3  H21  0.020
 U8J  plan-4  C02  0.020
 U8J  plan-4  C04  0.020
 U8J  plan-4  C05  0.020
 U8J  plan-4  N03  0.020
 U8J  plan-4  O01  0.020
 U8J  plan-4  H19  0.020

