# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:00:26 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc4nc[nH]c24)cc1
#
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
 G73  G73  (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile  ligand  52  31  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G73
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
 G73  C01  C  CH3   0  -0.435   7.9405   3.0710   0.0876
 G73  O02  O  O2    0  -0.472   6.6743   3.0125  -0.5359
 G73  C03  C  CR6   0   0.370   5.9184   1.9120  -0.3471
 G73  C04  C  CR16  0  -0.340   4.6777   1.8901  -0.9858
 G73  C05  C  CR16  0  -0.271   3.8282   0.8074  -0.8594
 G73  C06  C  CR16  0  -0.374   6.2942   0.8177   0.4249
 G73  C07  C  CR16  0  -0.326   5.4311  -0.2617   0.5621
 G73  C08  C  CR6   0   0.330   4.1932  -0.2853  -0.0699
 G73  N09  N  NH1   0  -0.770   3.4013  -1.4355   0.0730
 G73  C10  C  CR6   0   0.537   2.0519  -1.5213   0.1183
 G73  N11  N  N     0  -0.523   1.3020  -0.4402   0.0016
 G73  C12  C  CR6   0   0.556  -0.0360  -0.5553   0.0568
 G73  N13  N  NH1   0  -0.756  -0.6995   0.6352  -0.0872
 G73  C14  C  CR6   0   0.220  -2.0905   0.7851  -0.0047
 G73  C15  C  CR6   0   0.106  -2.6248   1.5356   1.0500
 G73  C16  C  CH3   0  -0.738  -1.7291   2.1307   2.0958
 G73  C17  C  CR16  0  -0.397  -3.9994   1.7095   1.1146
 G73  C18  C  CR6   0   0.179  -4.8510   1.1519   0.1616
 G73  C19  C  C1    0  -0.208  -6.2820   1.3629   0.3075
 G73  C20  C  C1    0  -0.362  -7.2424   0.8887  -0.5023
 G73  C21  C  CSP   0   0.083  -8.6109   1.1631  -0.2534
 G73  N22  N  NS    0  -0.274  -9.7306   1.3739  -0.0677
 G73  C23  C  CR16  0  -0.408  -4.2898   0.4281  -0.8915
 G73  C24  C  CR6   0   0.145  -2.9211   0.2425  -0.9990
 G73  C25  C  CH3   0  -0.739  -2.3577  -0.4846  -2.1811
 G73  N26  N  N     0  -0.491  -0.7435  -1.6524   0.2354
 G73  C27  C  CR56  0   0.302   0.0077  -2.7549   0.3413
 G73  C28  C  CR56  0   0.122   1.3976  -2.7527   0.2880
 G73  N29  N  NR15  0  -0.650   1.7669  -4.0660   0.4420
 G73  C30  C  CR15  0   0.107   0.6267  -4.7663   0.5749
 G73  N31  N  N     0  -0.467  -0.4538  -4.0246   0.5215
 G73  H1   H  HCH3  0   0.259   8.3797   4.0261  -0.1910
 G73  H2   H  HCH3  0   0.227   7.8634   3.0251   1.1777
 G73  H3   H  HCH3  0   0.227   8.6021   2.2693  -0.2521
 G73  H4   H  HCR6  0   0.264   4.3816   2.7320  -1.5995
 G73  H5   H  HCR6  0   0.272   2.8827   0.8190  -1.3785
 G73  H6   H  HCR6  0   0.281   7.2472   0.7840   0.9352
 G73  H7   H  HCR6  0   0.270   5.7384  -1.1002   1.1757
 G73  H8   H  HNH1  0   0.411   3.9096  -2.2739   0.3046
 G73  H9   H  HNH1  0   0.394  -0.1308   1.4535   0.0668
 G73  H10  H  HCH3  0   0.248  -1.0401   2.8657   1.6735
 G73  H11  H  HCH3  0   0.256  -2.3119   2.6366   2.8632
 G73  H12  H  HCH3  0   0.253  -1.1220   1.3674   2.5852
 G73  H13  H  HCR6  0   0.256  -4.4216   2.2769   1.9362
 G73  H14  H  H     0   0.287  -6.5812   1.9598   1.1628
 G73  H16  H  H     0   0.318  -7.0354   0.2797  -1.3734
 G73  H18  H  HCR6  0   0.252  -4.9225   0.0132  -1.6669
 G73  H19  H  HCH3  0   0.257  -2.0947  -1.5112  -1.9256
 G73  H20  H  HCH3  0   0.247  -3.0800  -0.5137  -2.9954
 G73  H21  H  HCH3  0   0.243  -1.4505  -0.0022  -2.5466
 G73  H22  H  HNR5  0   0.428   2.6948  -4.4591   0.4515
 G73  H23  H  HCR5  0   0.291   0.6394  -5.8372   0.7095

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
 G73  C30  N29  aromatic  1.345  0.020  1.345
 G73  C30  N31  aromatic  1.312  0.020  1.312
 G73  N29  C28  aromatic  1.373  0.020  1.373
 G73  N31  C27  aromatic  1.363  0.020  1.363
 G73  C28  C27  aromatic  1.391  0.020  1.391
 G73  C28  C10  aromatic  1.405  0.020  1.405
 G73  C07  C06  aromatic  1.389  0.020  1.389
 G73  C07  C08  aromatic  1.390  0.020  1.390
 G73  N09  C08  single    1.404  0.020  1.404
 G73  N09  C10  single    1.353  0.020  1.353
 G73  C06  C03  aromatic  1.391  0.020  1.391
 G73  C27  N26  aromatic  1.338  0.020  1.338
 G73  C08  C05  aromatic  1.397  0.020  1.397
 G73  C10  N11  aromatic  1.321  0.020  1.321
 G73  C03  O02  single    1.348  0.020  1.348
 G73  C03  C04  aromatic  1.396  0.020  1.396
 G73  N26  C12  aromatic  1.318  0.020  1.318
 G73  C05  C04  aromatic  1.382  0.020  1.382
 G73  N11  C12  aromatic  1.344  0.020  1.344
 G73  C01  O02  single    1.413  0.020  1.413
 G73  C12  N13  single    1.371  0.020  1.371
 G73  N13  C14  single    1.402  0.020  1.402
 G73  C16  C15  single    1.500  0.020  1.500
 G73  C14  C15  aromatic  1.400  0.020  1.400
 G73  C14  C24  aromatic  1.405  0.020  1.405
 G73  C15  C17  aromatic  1.387  0.020  1.387
 G73  C25  C24  single    1.498  0.020  1.498
 G73  C24  C23  aromatic  1.385  0.020  1.385
 G73  C17  C18  aromatic  1.394  0.020  1.394
 G73  C23  C18  aromatic  1.396  0.020  1.396
 G73  C18  C19  single    1.454  0.020  1.454
 G73  C19  C20  double    1.343  0.020  1.343
 G73  C20  C21  single    1.418  0.020  1.418
 G73  C21  N22  triple    1.154  0.020  1.154
 G73  C01  H1   single    0.970  0.020  1.090
 G73  C01  H2   single    0.970  0.020  1.090
 G73  C01  H3   single    0.970  0.020  1.090
 G73  C04  H4   single    0.930  0.020  1.080
 G73  C05  H5   single    0.930  0.020  1.080
 G73  C06  H6   single    0.930  0.020  1.080
 G73  C07  H7   single    0.930  0.020  1.080
 G73  N09  H8   single    0.860  0.020  1.020
 G73  N13  H9   single    0.890  0.020  1.040
 G73  C16  H10  single    0.970  0.020  1.090
 G73  C16  H11  single    0.970  0.020  1.090
 G73  C16  H12  single    0.970  0.020  1.090
 G73  C17  H13  single    0.930  0.020  1.080
 G73  C19  H14  single    0.930  0.020  1.080
 G73  C20  H16  single    0.930  0.020  1.080
 G73  C23  H18  single    0.930  0.020  1.080
 G73  C25  H19  single    0.970  0.020  1.090
 G73  C25  H20  single    0.970  0.020  1.090
 G73  C25  H21  single    0.970  0.020  1.090
 G73  N29  H22  single    0.860  0.020  1.020
 G73  C30  H23  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
 G73  H3   C01  H2   108.75  3.000
 G73  H3   C01  H1   108.66  3.000
 G73  H2   C01  H1   108.71  3.000
 G73  H3   C01  O02  112.01  3.000
 G73  H2   C01  O02  112.02  3.000
 G73  H1   C01  O02  106.58  3.000
 G73  C03  O02  C01  118.33  3.000
 G73  C06  C03  C04  118.81  3.000
 G73  C04  C03  O02  116.56  3.000
 G73  C06  C03  O02  124.63  3.000
 G73  H4   C04  C05  119.52  3.000
 G73  H4   C04  C03  119.35  3.000
 G73  C05  C04  C03  121.13  3.000
 G73  H5   C05  C08  120.63  3.000
 G73  H5   C05  C04  119.10  3.000
 G73  C08  C05  C04  120.26  3.000
 G73  H6   C06  C07  118.48  3.000
 G73  H6   C06  C03  121.63  3.000
 G73  C07  C06  C03  119.89  3.000
 G73  H7   C07  C08  119.79  3.000
 G73  H7   C07  C06  118.76  3.000
 G73  C08  C07  C06  121.45  3.000
 G73  N09  C08  C07  118.03  3.000
 G73  N09  C08  C05  123.45  3.000
 G73  C07  C08  C05  118.45  3.000
 G73  H8   N09  C10  116.28  3.000
 G73  H8   N09  C08  114.88  3.000
 G73  C10  N09  C08  128.17  3.000
 G73  C28  C10  N11  117.63  3.000
 G73  N11  C10  N09  120.76  3.000
 G73  C28  C10  N09  121.62  3.000
 G73  C12  N11  C10  119.43  3.000
 G73  N26  C12  N13  118.52  3.000
 G73  N13  C12  N11  113.78  3.000
 G73  N26  C12  N11  127.70  3.000
 G73  H9   N13  C14  117.64  3.000
 G73  H9   N13  C12  114.57  3.000
 G73  C14  N13  C12  124.56  3.000
 G73  C24  C14  C15  120.97  3.000
 G73  C24  C14  N13  120.26  3.000
 G73  C15  C14  N13  118.71  3.000
 G73  C17  C15  C16  120.63  3.000
 G73  C17  C15  C14  118.71  3.000
 G73  C16  C15  C14  120.66  3.000
 G73  H12  C16  H11  107.88  3.000
 G73  H12  C16  H10  107.05  3.000
 G73  H11  C16  H10  107.31  3.000
 G73  H12  C16  C15  111.55  3.000
 G73  H11  C16  C15  110.87  3.000
 G73  H10  C16  C15  111.96  3.000
 G73  H13  C17  C18  119.30  3.000
 G73  H13  C17  C15  119.13  3.000
 G73  C18  C17  C15  121.56  3.000
 G73  C23  C18  C19  123.15  3.000
 G73  C19  C18  C17  118.33  3.000
 G73  C23  C18  C17  118.52  3.000
 G73  H14  C19  C20  118.19  3.000
 G73  H14  C19  C18  115.49  3.000
 G73  C20  C19  C18  126.31  3.000
 G73  H16  C20  C21  115.76  3.000
 G73  H16  C20  C19  123.17  3.000
 G73  C21  C20  C19  121.07  3.000
 G73  N22  C21  C20  180.00  3.000
 G73  H18  C23  C24  118.05  3.000
 G73  H18  C23  C18  120.25  3.000
 G73  C24  C23  C18  121.69  3.000
 G73  C25  C24  C23  119.86  3.000
 G73  C23  C24  C14  118.53  3.000
 G73  C25  C24  C14  121.59  3.000
 G73  H21  C25  H20  108.24  3.000
 G73  H21  C25  H19  107.13  3.000
 G73  H20  C25  H19  108.07  3.000
 G73  H21  C25  C24  111.26  3.000
 G73  H20  C25  C24  110.71  3.000
 G73  H19  C25  C24  111.28  3.000
 G73  C27  N26  C12  113.28  3.000
 G73  N31  C27  C28  110.17  3.000
 G73  C28  C27  N26  123.82  3.000
 G73  N31  C27  N26  126.00  3.000
 G73  N29  C28  C27  105.25  3.000
 G73  C27  C28  C10  118.13  3.000
 G73  N29  C28  C10  136.62  3.000
 G73  H22  N29  C30  125.21  3.000
 G73  H22  N29  C28  128.45  3.000
 G73  C30  N29  C28  106.33  3.000
 G73  H23  C30  N31  125.16  3.000
 G73  H23  C30  N29  121.27  3.000
 G73  N31  C30  N29  113.57  3.000
 G73  C30  N31  C27  104.67  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
 G73  CONST_01  C08  C07  C06  C03     0.00   0.0  0
 G73  CONST_02  C08  C05  C04  C03     0.00   0.0  0
 G73  CONST_03  C07  C06  C03  C04     0.00   0.0  0
 G73  CONST_04  C07  C08  C05  C04     0.00   0.0  0
 G73  CONST_05  C06  C07  C08  C05     0.00   0.0  0
 G73  CONST_06  C06  C03  C04  C05     0.00   0.0  0
 G73  CONST_07  C30  N29  C28  C10   180.00   0.0  0
 G73  CONST_08  N31  C27  C28  C10   180.00   0.0  0
 G73  CONST_09  N26  C27  C28  C10     0.00   0.0  0
 G73  CONST_10  N26  C12  N11  C10     0.00   0.0  0
 G73  CONST_11  N29  C28  C10  N11   180.00   0.0  0
 G73  CONST_12  C27  C28  C10  N11     0.00   0.0  0
 G73  CONST_13  C27  N26  C12  N11     0.00   0.0  0
 G73  CONST_14  N31  C27  N26  C12   180.00   0.0  0
 G73  CONST_15  C28  C27  N26  C12     0.00   0.0  0
 G73  CONST_16  C28  C10  N11  C12     0.00   0.0  0
 G73  CONST_17  C18  C17  C15  C14     0.00   0.0  0
 G73  CONST_18  C18  C23  C24  C14     0.00   0.0  0
 G73  CONST_19  C23  C24  C14  C15     0.00   0.0  0
 G73  CONST_20  C23  C18  C17  C15     0.00   0.0  0
 G73  CONST_21  C24  C14  C15  C17     0.00   0.0  0
 G73  CONST_22  C24  C23  C18  C17     0.00   0.0  0
 G73  CONST_23  C30  N31  C27  N26   180.00   0.0  0
 G73  CONST_24  N29  C28  C27  N26   180.00   0.0  0
 G73  CONST_25  N29  C30  N31  C27     0.00   0.0  0
 G73  CONST_26  C30  N29  C28  C27     0.00   0.0  0
 G73  CONST_27  N31  C30  N29  C28     0.00   0.0  0
 G73  CONST_28  C30  N31  C27  C28     0.00   0.0  0
 G73  CONST_29  N31  C27  C28  N29     0.00   0.0  0
 G73  CONST_30  C07  C06  C03  O02   180.00   0.0  0
 G73  CONST_31  C05  C04  C03  O02   180.00   0.0  0
 G73  CONST_32  N09  C08  C05  C04   180.00   0.0  0
 G73  CONST_33  N09  C08  C07  C06   180.00   0.0  0
 G73  CONST_34  N29  C28  C10  N09     0.00   0.0  0
 G73  CONST_35  C27  C28  C10  N09   180.00   0.0  0
 G73  CONST_36  C12  N11  C10  N09   180.00   0.0  0
 G73  CONST_37  N13  C12  N11  C10   180.00   0.0  0
 G73  CONST_38  C27  N26  C12  N13   180.00   0.0  0
 G73  CONST_39  C17  C15  C14  N13   180.00   0.0  0
 G73  CONST_40  C23  C24  C14  N13   180.00   0.0  0
 G73  CONST_41  C25  C24  C14  C15   180.00   0.0  0
 G73  CONST_42  C19  C18  C17  C15   180.00   0.0  0
 G73  CONST_43  C24  C14  C15  C16   180.00   0.0  0
 G73  CONST_44  C18  C17  C15  C16   180.00   0.0  0
 G73  CONST_45  C25  C24  C23  C18   180.00   0.0  0
 G73  CONST_46  C24  C23  C18  C19   180.00   0.0  0
 G73  CONST_47  H7   C07  C06  C03   180.00   0.0  0
 G73  CONST_48  H5   C05  C04  C03   180.00   0.0  0
 G73  CONST_49  H6   C06  C03  C04   180.00   0.0  0
 G73  CONST_50  H4   C04  C03  C06   180.00   0.0  0
 G73  CONST_51  H22  N29  C28  C10     0.00   0.0  0
 G73  CONST_52  H13  C17  C15  C14   180.00   0.0  0
 G73  CONST_53  H18  C23  C24  C14   180.00   0.0  0
 G73  CONST_54  H23  C30  N31  C27   180.00   0.0  0
 G73  Var_01    C10  N09  C08  C05   -35.68  30.0  2
 G73  Var_02    C28  C10  N09  C08  -178.96  30.0  2
 G73  Var_03    C14  N13  C12  N11  -176.94  30.0  2
 G73  Var_04    C15  C14  N13  C12   114.42  30.0  2
 G73  Var_05    C06  C03  O02  C01     0.07  30.0  3
 G73  Var_06    C20  C19  C18  C17  -179.14  30.0  2
 G73  Var_07    H10  C16  C15  C14    63.02  30.0  2
 G73  Var_08    H19  C25  C24  C14    80.22  30.0  2
 G73  Var_09    C21  C20  C19  C18   179.94   0.0  2
 G73  Var_10    H1   C01  O02  C03   179.88  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
 G73  plan-1  O02  0.020
 G73  plan-1  C03  0.020
 G73  plan-1  C04  0.020
 G73  plan-1  C05  0.020
 G73  plan-1  C06  0.020
 G73  plan-1  C07  0.020
 G73  plan-1  C08  0.020
 G73  plan-1  N09  0.020
 G73  plan-1  H4   0.020
 G73  plan-1  H5   0.020
 G73  plan-1  H6   0.020
 G73  plan-1  H7   0.020
 G73  plan-2  N13  0.020
 G73  plan-2  C14  0.020
 G73  plan-2  C15  0.020
 G73  plan-2  C16  0.020
 G73  plan-2  C17  0.020
 G73  plan-2  C18  0.020
 G73  plan-2  C19  0.020
 G73  plan-2  C23  0.020
 G73  plan-2  C24  0.020
 G73  plan-2  C25  0.020
 G73  plan-2  H13  0.020
 G73  plan-2  H18  0.020
 G73  plan-3  N09  0.020
 G73  plan-3  C10  0.020
 G73  plan-3  N11  0.020
 G73  plan-3  C12  0.020
 G73  plan-3  N13  0.020
 G73  plan-3  N26  0.020
 G73  plan-3  C27  0.020
 G73  plan-3  C28  0.020
 G73  plan-3  N29  0.020
 G73  plan-3  C30  0.020
 G73  plan-3  N31  0.020
 G73  plan-3  H22  0.020
 G73  plan-3  H23  0.020
 G73  plan-4  C18  0.020
 G73  plan-4  C19  0.020
 G73  plan-4  C20  0.020
 G73  plan-4  C21  0.020
 G73  plan-4  H14  0.020
 G73  plan-4  H16  0.020

