# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:35:44 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O
#
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
 B1E  B1E  3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide  ligand  59  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B1E
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
 B1E  C1   C  CR66  0  -0.075  -4.2952   1.1015   0.0283
 B1E  C2   C  CR66  0   0.211  -5.3436   1.2298   0.9464
 B1E  C3   C  CR16  0  -0.299  -5.6948   0.1076   1.7101
 B1E  C4   C  CR16  0  -0.334  -5.0125  -1.0737   1.5684
 B1E  C5   C  CR6   0   0.391  -3.9519  -1.2048   0.6462
 B1E  C6   C  CR16  0  -0.379  -3.6118  -0.1055  -0.1288
 B1E  C7   C  CR6   0   0.584  -3.9262   2.2539  -0.7878
 B1E  N8   N  NR6   0  -0.511  -4.6808   3.3844  -0.5448
 B1E  C9   C  CR16  0   0.131  -5.6794   3.3983   0.3859
 B1E  N10  N  N     0  -0.455  -6.0313   2.4074   1.1150
 B1E  O11  O  O     0  -0.465  -3.0379   2.2605  -1.6230
 B1E  N12  N  NH1   0  -0.811  -3.3435  -2.4380   0.5339
 B1E  C13  C  CR6   0   0.335  -2.0825  -2.7383   0.0353
 B1E  C14  C  CR6   0   0.026  -1.8630  -4.0177  -0.5047
 B1E  C15  C  CR16  0  -0.290  -0.5906  -4.3090  -0.9716
 B1E  C16  C  CR16  0  -0.327   0.4581  -3.3996  -0.9397
 B1E  C17  C  CR6   0   0.393   0.2314  -2.1401  -0.3919
 B1E  C18  C  CR16  0  -0.443  -1.0339  -1.8261   0.1021
 B1E  C19  C  CH3   0  -0.749  -2.9680  -5.0287  -0.5797
 B1E  N20  N  NH1   0  -0.768   1.1972  -1.1296  -0.3042
 B1E  C21  C  C     0   0.534   2.5397  -1.2248  -0.4628
 B1E  C22  C  CR6   0  -0.023   3.2842   0.0661  -0.3330
 B1E  O23  O  O     0  -0.459   3.1282  -2.2692  -0.6831
 B1E  C24  C  CR16  0  -0.317   4.6169   0.0018   0.0581
 B1E  C25  C  CR6   0   0.207   5.3901   1.1507   0.1822
 B1E  C26  C  CR16  0  -0.313   4.8086   2.3802  -0.1070
 B1E  C27  C  CR16  0  -0.220   3.4833   2.4524  -0.5141
 B1E  C28  C  CR16  0  -0.309   2.7180   1.3045  -0.6287
 B1E  C29  C  CT    0  -0.288   6.8297   1.0418   0.6799
 B1E  C30  C  CSP   0   0.154   7.4819  -0.0654  -0.0312
 B1E  C31  C  CH3   0  -0.660   7.6659   2.3007   0.4201
 B1E  C32  C  CH3   0  -0.613   6.8334   0.7196   2.1845
 B1E  C33  C  CH3   0  -0.516  -4.3876   4.5856  -1.3119
 B1E  N34  N  NS    0  -0.263   8.0110  -0.9256  -0.5825
 B1E  H1   H  HCR6  0   0.268  -6.5054   0.1883   2.4226
 B1E  H2   H  HCR6  0   0.276  -5.2913  -1.9261   2.1767
 B1E  H3   H  HCR6  0   0.283  -2.8300  -0.1692  -0.8725
 B1E  H4   H  HCR6  0   0.288  -6.1970   4.3447   0.4868
 B1E  H5   H  HNH1  0   0.406  -3.8631  -3.2109   0.9177
 B1E  H6   H  HCR6  0   0.251  -0.4061  -5.2888  -1.3957
 B1E  H7   H  HCR6  0   0.274   1.4184  -3.6817  -1.3366
 B1E  H8   H  HCR6  0   0.289  -1.1892  -0.8598   0.5670
 B1E  H9   H  HCH3  0   0.250  -3.8300  -4.6472  -1.1307
 B1E  H10  H  HCH3  0   0.258  -2.6283  -5.9329  -1.0821
 B1E  H11  H  HCH3  0   0.245  -3.3274  -5.3285   0.4084
 B1E  H12  H  HNH1  0   0.422   0.8407  -0.2390   0.0060
 B1E  H13  H  HCR6  0   0.265   5.0486  -0.9686   0.2734
 B1E  H14  H  HCR6  0   0.271   5.3783   3.2953  -0.0259
 B1E  H15  H  HCR6  0   0.271   3.0489   3.4136  -0.7530
 B1E  H16  H  HCR6  0   0.266   1.6971   1.3913  -0.9786
 B1E  H17  H  HCH3  0   0.258   7.2742   3.1387   0.9954
 B1E  H18  H  HCH3  0   0.267   8.6939   2.1365   0.7399
 B1E  H19  H  HCH3  0   0.260   7.6723   2.5736  -0.6344
 B1E  H20  H  HCH3  0   0.255   6.3476   1.5328   2.7229
 B1E  H21  H  HCH3  0   0.255   6.2983  -0.2039   2.4008
 B1E  H22  H  HCH3  0   0.254   7.8542   0.6235   2.5543
 B1E  H23  H  HCH3  0   0.264  -4.5297   4.4063  -2.3755
 B1E  H24  H  HCH3  0   0.260  -5.0627   5.3760  -0.9970
 B1E  H25  H  HCH3  0   0.263  -3.3636   4.9109  -1.1411

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
 B1E  C32  C29  single    1.539  0.020  1.539
 B1E  N34  C30  triple    1.151  0.020  1.151
 B1E  C30  C29  single    1.469  0.020  1.469
 B1E  C29  C31  single    1.534  0.020  1.534
 B1E  C29  C25  single    1.527  0.020  1.527
 B1E  C25  C26  aromatic  1.391  0.020  1.391
 B1E  C25  C24  aromatic  1.390  0.020  1.390
 B1E  C26  C27  aromatic  1.388  0.020  1.388
 B1E  C24  C22  aromatic  1.390  0.020  1.390
 B1E  C27  C28  aromatic  1.384  0.020  1.384
 B1E  C22  C28  aromatic  1.393  0.020  1.393
 B1E  C22  C21  single    1.496  0.020  1.496
 B1E  O23  C21  double    1.219  0.020  1.219
 B1E  C21  N20  single    1.355  0.020  1.355
 B1E  N20  C17  single    1.401  0.020  1.401
 B1E  C17  C18  aromatic  1.394  0.020  1.394
 B1E  C17  C16  aromatic  1.392  0.020  1.392
 B1E  C18  C13  aromatic  1.392  0.020  1.392
 B1E  C16  C15  aromatic  1.388  0.020  1.388
 B1E  C13  N12  single    1.389  0.020  1.389
 B1E  C13  C14  aromatic  1.406  0.020  1.406
 B1E  N12  C5   single    1.380  0.020  1.380
 B1E  C4   C5   aromatic  1.412  0.020  1.412
 B1E  C4   C3   aromatic  1.372  0.020  1.372
 B1E  C5   C6   aromatic  1.387  0.020  1.387
 B1E  C3   C2   aromatic  1.402  0.020  1.402
 B1E  C6   C1   aromatic  1.396  0.020  1.396
 B1E  C2   C1   aromatic  1.399  0.020  1.399
 B1E  C2   N10  single    1.374  0.020  1.374
 B1E  C15  C14  aromatic  1.386  0.020  1.386
 B1E  C1   C7   single    1.460  0.020  1.460
 B1E  N10  C9   double    1.280  0.020  1.280
 B1E  C14  C19  single    1.500  0.020  1.500
 B1E  C7   O11  double    1.219  0.020  1.219
 B1E  C7   N8   single    1.381  0.020  1.381
 B1E  C9   N8   single    1.365  0.020  1.365
 B1E  N8   C33  single    1.455  0.020  1.455
 B1E  C3   H1   single    0.930  0.020  1.080
 B1E  C4   H2   single    0.930  0.020  1.080
 B1E  C6   H3   single    0.930  0.020  1.080
 B1E  C9   H4   single    0.930  0.020  1.080
 B1E  N12  H5   single    0.860  0.020  1.020
 B1E  C15  H6   single    0.930  0.020  1.080
 B1E  C16  H7   single    0.930  0.020  1.080
 B1E  C18  H8   single    0.930  0.020  1.080
 B1E  C19  H9   single    0.970  0.020  1.090
 B1E  C19  H10  single    0.970  0.020  1.090
 B1E  C19  H11  single    0.970  0.020  1.090
 B1E  N20  H12  single    0.860  0.020  1.020
 B1E  C24  H13  single    0.930  0.020  1.080
 B1E  C26  H14  single    0.930  0.020  1.080
 B1E  C27  H15  single    0.930  0.020  1.080
 B1E  C28  H16  single    0.930  0.020  1.080
 B1E  C31  H17  single    0.970  0.020  1.090
 B1E  C31  H18  single    0.970  0.020  1.090
 B1E  C31  H19  single    0.970  0.020  1.090
 B1E  C32  H20  single    0.970  0.020  1.090
 B1E  C32  H21  single    0.970  0.020  1.090
 B1E  C32  H22  single    0.970  0.020  1.090
 B1E  C33  H23  single    0.970  0.020  1.090
 B1E  C33  H24  single    0.970  0.020  1.090
 B1E  C33  H25  single    0.970  0.020  1.090

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
 B1E  C7   C1   C6   119.74  3.000
 B1E  C7   C1   C2   118.93  3.000
 B1E  C6   C1   C2   121.33  3.000
 B1E  N10  C2   C3   119.59  3.000
 B1E  N10  C2   C1   122.28  3.000
 B1E  C3   C2   C1   118.13  3.000
 B1E  H1   C3   C4   120.32  3.000
 B1E  H1   C3   C2   119.11  3.000
 B1E  C4   C3   C2   120.56  3.000
 B1E  H2   C4   C5   119.14  3.000
 B1E  H2   C4   C3   119.44  3.000
 B1E  C5   C4   C3   121.42  3.000
 B1E  N12  C5   C6   123.69  3.000
 B1E  C6   C5   C4   118.39  3.000
 B1E  N12  C5   C4   117.87  3.000
 B1E  H3   C6   C5   120.99  3.000
 B1E  H3   C6   C1   118.85  3.000
 B1E  C5   C6   C1   120.15  3.000
 B1E  O11  C7   N8   120.94  3.000
 B1E  N8   C7   C1   114.20  3.000
 B1E  O11  C7   C1   124.86  3.000
 B1E  C33  N8   C9   119.89  3.000
 B1E  C33  N8   C7   118.23  3.000
 B1E  C9   N8   C7   121.87  3.000
 B1E  H4   C9   N10  119.47  3.000
 B1E  H4   C9   N8   114.95  3.000
 B1E  N10  C9   N8   125.58  3.000
 B1E  C9   N10  C2   117.14  3.000
 B1E  H5   N12  C13  116.06  3.000
 B1E  H5   N12  C5   115.30  3.000
 B1E  C13  N12  C5   128.53  3.000
 B1E  C18  C13  C14  119.82  3.000
 B1E  C14  C13  N12  118.45  3.000
 B1E  C18  C13  N12  121.69  3.000
 B1E  C19  C14  C15  121.18  3.000
 B1E  C19  C14  C13  121.18  3.000
 B1E  C15  C14  C13  117.64  3.000
 B1E  H6   C15  C16  118.21  3.000
 B1E  H6   C15  C14  118.57  3.000
 B1E  C16  C15  C14  123.22  3.000
 B1E  H7   C16  C17  121.83  3.000
 B1E  H7   C16  C15  119.57  3.000
 B1E  C17  C16  C15  118.60  3.000
 B1E  N20  C17  C18  116.18  3.000
 B1E  C18  C17  C16  119.41  3.000
 B1E  N20  C17  C16  124.41  3.000
 B1E  H8   C18  C17  118.88  3.000
 B1E  H8   C18  C13  119.82  3.000
 B1E  C17  C18  C13  121.29  3.000
 B1E  H11  C19  H10  106.97  3.000
 B1E  H11  C19  H9   107.00  3.000
 B1E  H10  C19  H9   107.68  3.000
 B1E  H11  C19  C14  112.45  3.000
 B1E  H10  C19  C14  110.68  3.000
 B1E  H9   C19  C14  111.80  3.000
 B1E  H12  N20  C21  116.64  3.000
 B1E  H12  N20  C17  114.38  3.000
 B1E  C21  N20  C17  128.69  3.000
 B1E  O23  C21  C22  120.99  3.000
 B1E  O23  C21  N20  124.03  3.000
 B1E  C22  C21  N20  114.97  3.000
 B1E  C28  C22  C24  119.35  3.000
 B1E  C28  C22  C21  123.12  3.000
 B1E  C24  C22  C21  117.49  3.000
 B1E  H13  C24  C25  120.04  3.000
 B1E  H13  C24  C22  118.63  3.000
 B1E  C25  C24  C22  121.33  3.000
 B1E  C29  C25  C26  121.67  3.000
 B1E  C26  C25  C24  118.65  3.000
 B1E  C29  C25  C24  119.63  3.000
 B1E  H14  C26  C27  118.76  3.000
 B1E  H14  C26  C25  120.83  3.000
 B1E  C27  C26  C25  120.41  3.000
 B1E  H15  C27  C28  119.78  3.000
 B1E  H15  C27  C26  119.64  3.000
 B1E  C28  C27  C26  120.58  3.000
 B1E  H16  C28  C27  118.78  3.000
 B1E  H16  C28  C22  121.53  3.000
 B1E  C27  C28  C22  119.66  3.000
 B1E  C32  C29  C31  109.65  3.000
 B1E  C31  C29  C30  107.14  3.000
 B1E  C32  C29  C30  108.33  3.000
 B1E  C31  C29  C25  113.60  3.000
 B1E  C30  C29  C25  108.34  3.000
 B1E  C32  C29  C25  109.63  3.000
 B1E  N34  C30  C29  180.00  3.000
 B1E  H19  C31  H18  108.45  3.000
 B1E  H19  C31  H17  108.70  3.000
 B1E  H18  C31  H17  107.47  3.000
 B1E  H19  C31  C29  111.90  3.000
 B1E  H18  C31  C29  109.95  3.000
 B1E  H17  C31  C29  110.24  3.000
 B1E  H22  C32  H21  108.55  3.000
 B1E  H22  C32  H20  108.41  3.000
 B1E  H21  C32  H20  108.40  3.000
 B1E  H22  C32  C29  110.64  3.000
 B1E  H21  C32  C29  111.75  3.000
 B1E  H20  C32  C29  109.01  3.000
 B1E  H25  C33  H24  108.78  3.000
 B1E  H25  C33  H23  109.01  3.000
 B1E  H24  C33  H23  108.80  3.000
 B1E  H25  C33  N8   110.72  3.000
 B1E  H24  C33  N8   108.83  3.000
 B1E  H23  C33  N8   110.67  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
 B1E  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 B1E  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 B1E  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 B1E  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 B1E  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 B1E  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 B1E  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 B1E  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 B1E  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 B1E  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 B1E  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 B1E  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 B1E  CONST_13  C26  C25  C24  C22     0.00   0.0  0
 B1E  CONST_14  C26  C27  C28  C22     0.00   0.0  0
 B1E  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 B1E  CONST_16  C27  C28  C22  C24     0.00   0.0  0
 B1E  CONST_17  C28  C27  C26  C25     0.00   0.0  0
 B1E  CONST_18  C28  C22  C24  C25     0.00   0.0  0
 B1E  CONST_19  C9   N8   C7   C1      0.00   0.0  0
 B1E  CONST_20  N8   C9   N10  C2      0.00   0.0  0
 B1E  CONST_21  N10  C9   N8   C7      0.00   0.0  0
 B1E  CONST_22  N12  C5   C6   C1    180.00   0.0  0
 B1E  CONST_23  N12  C5   C4   C3    180.00   0.0  0
 B1E  CONST_24  C17  C18  C13  N12   180.00   0.0  0
 B1E  CONST_25  C15  C14  C13  N12   180.00   0.0  0
 B1E  CONST_26  N20  C17  C18  C13   180.00   0.0  0
 B1E  CONST_27  N20  C17  C16  C15   180.00   0.0  0
 B1E  CONST_28  C19  C14  C15  C16   180.00   0.0  0
 B1E  CONST_29  C19  C14  C13  C18   180.00   0.0  0
 B1E  CONST_30  C25  C24  C22  C21   180.00   0.0  0
 B1E  CONST_31  C27  C28  C22  C21   180.00   0.0  0
 B1E  CONST_32  C29  C25  C24  C22   180.00   0.0  0
 B1E  CONST_33  C29  C25  C26  C27   180.00   0.0  0
 B1E  CONST_34  C33  N8   C7   C1    180.00   0.0  0
 B1E  CONST_35  O11  C7   N8   C9    180.00   0.0  0
 B1E  CONST_36  C33  N8   C9   N10   180.00   0.0  0
 B1E  CONST_37  H1   C3   C2   C1    180.00   0.0  0
 B1E  CONST_38  H2   C4   C3   C2    180.00   0.0  0
 B1E  CONST_39  H3   C6   C1   C2    180.00   0.0  0
 B1E  CONST_40  H6   C15  C14  C13   180.00   0.0  0
 B1E  CONST_41  H8   C18  C13  C14   180.00   0.0  0
 B1E  CONST_42  H7   C16  C15  C14   180.00   0.0  0
 B1E  CONST_43  H15  C27  C28  C22   180.00   0.0  0
 B1E  CONST_44  H14  C26  C25  C24   180.00   0.0  0
 B1E  CONST_45  H16  C28  C22  C24   180.00   0.0  0
 B1E  CONST_46  H13  C24  C25  C26   180.00   0.0  0
 B1E  CONST_47  H4   C9   N10  C2    180.00   0.0  0
 B1E  CONST_48  C22  C21  N20  C17   180.00   0.0  0
 B1E  CONST_49  C21  N20  C17  C16     0.00   0.0  0
 B1E  CONST_50  C21  N20  C17  C18   180.00   0.0  0
 B1E  CONST_51  C33  N8   C7   O11     0.00   0.0  0
 B1E  CONST_52  H12  N20  C17  C16   180.00   0.0  0
 B1E  CONST_53  O23  C21  N20  C17     0.00   0.0  0
 B1E  Var_01    C13  N12  C5   C4   -159.00  30.0  1
 B1E  Var_02    C18  C13  N12  C5     28.56  30.0  3
 B1E  Var_03    C24  C22  C21  N20   154.36  30.0  2
 B1E  Var_04    C32  C29  C25  C24   -72.18  30.0  1
 B1E  Var_05    H23  C33  N8   C7     60.77  30.0  3
 B1E  Var_06    H9   C19  C14  C13    56.39  30.0  2
 B1E  Var_07    H20  C32  C29  C25   -61.72  30.0  3
 B1E  Var_08    H17  C31  C29  C25    65.24  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
 B1E  plan-1  N12  0.020
 B1E  plan-1  C13  0.020
 B1E  plan-1  C14  0.020
 B1E  plan-1  C15  0.020
 B1E  plan-1  C16  0.020
 B1E  plan-1  C17  0.020
 B1E  plan-1  C18  0.020
 B1E  plan-1  C19  0.020
 B1E  plan-1  N20  0.020
 B1E  plan-1  H6   0.020
 B1E  plan-1  H7   0.020
 B1E  plan-1  H8   0.020
 B1E  plan-2  C21  0.020
 B1E  plan-2  C22  0.020
 B1E  plan-2  C24  0.020
 B1E  plan-2  C25  0.020
 B1E  plan-2  C26  0.020
 B1E  plan-2  C27  0.020
 B1E  plan-2  C28  0.020
 B1E  plan-2  C29  0.020
 B1E  plan-2  H13  0.020
 B1E  plan-2  H14  0.020
 B1E  plan-2  H15  0.020
 B1E  plan-2  H16  0.020
 B1E  plan-3  C1   0.020
 B1E  plan-3  C2   0.020
 B1E  plan-3  C3   0.020
 B1E  plan-3  C4   0.020
 B1E  plan-3  C5   0.020
 B1E  plan-3  C6   0.020
 B1E  plan-3  C7   0.020
 B1E  plan-3  N8   0.020
 B1E  plan-3  C9   0.020
 B1E  plan-3  N10  0.020
 B1E  plan-3  O11  0.020
 B1E  plan-3  N12  0.020
 B1E  plan-3  C33  0.020
 B1E  plan-3  H1   0.020
 B1E  plan-3  H2   0.020
 B1E  plan-3  H3   0.020
 B1E  plan-3  H4   0.020
 B1E  plan-4  C17  0.020
 B1E  plan-4  N20  0.020
 B1E  plan-4  C21  0.020
 B1E  plan-4  C22  0.020
 B1E  plan-4  O23  0.020
 B1E  plan-4  H12  0.020

