# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 16:43:20 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5
#
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
 P40  P40  N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide  ligand  61  32  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_P40
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
 P40  C1    C  CH2   0  -0.254   -5.1434  -0.1398   0.0471
 P40  C2    C  CH2   0  -0.303   -6.5244   0.2538   0.5556
 P40  C7    C  CH2   0  -0.189   -9.9519  -0.5730  -0.6708
 P40  C8    C  CH2   0  -0.303   -8.8744   0.1644   0.1001
 P40  C9    C  CR16  0  -0.352    1.1741   0.3973  -0.3631
 P40  C10   C  CR6   0   0.021    2.0239   1.3666   0.1112
 P40  C11   C  CR16  0  -0.268    1.4778   2.4111   0.9008
 P40  C12   C  CR16  0  -0.310    0.1420   2.4883   1.1839
 P40  C13   C  CR6   0   0.077    3.4759   1.3049  -0.1701
 P40  C14   C  CR16  0  -0.318    4.1757   0.1506   0.1681
 P40  C15   C  CR6   0  -0.032    5.5345   0.0168  -0.0948
 P40  C16   C  CR16  0  -0.290    6.2084   1.0818  -0.6847
 P40  C19   C  C     0   0.529    6.2167  -1.2509   0.3040
 P40  C20   C  CH1   0  -0.080    8.0898  -2.7362  -0.1175
 P40  C21   C  CH2   0  -0.511    9.5762  -2.6313  -0.2341
 P40  C22   C  CH2   0  -0.484    8.9377  -2.7729   1.1131
 P40  N29   N  N     0  -0.452   -2.4125  -0.4183  -0.3122
 P40  C30   C  CR16  0  -0.013   -1.1370  -0.4936  -0.5547
 P40  N3    N  NT    0  -0.430   -7.5834  -0.4645  -0.1192
 P40  C4    C  CH2   0  -0.312   -7.6525  -1.8661   0.2584
 P40  C5    C  CH2   0  -0.185   -8.7617  -2.5583  -0.5116
 P40  O6    O  O2    0  -0.485  -10.0094  -1.9342  -0.3065
 P40  C17   C  CR16  0  -0.278    5.5196   2.2345  -1.0221
 P40  C18   C  CR6   0   0.066    4.1540   2.3694  -0.7857
 P40  C23   C  CH3   0  -0.749    3.4552   3.6262  -1.2168
 P40  O24   O  O     0  -0.482    5.7843  -1.9528   1.2066
 P40  C25   C  CR66  0   0.001   -0.2045   0.4575  -0.0881
 P40  C26   C  CR66  0   0.265   -0.7475   1.5092   0.6832
 P40  N27   N  N     0  -0.504   -2.0651   1.5884   0.9374
 P40  C28   C  CR6   0   0.581   -2.8340   0.6416   0.4312
 P40  N31   N  NH1   0  -0.664   -4.1555   0.7140   0.6675
 P40  N32   N  NH1   0  -0.658    7.3268  -1.5638  -0.3917
 P40  H9    H  HCR6  0   0.261    1.5533  -0.4189  -0.9682
 P40  H11   H  HCR6  0   0.264    2.1405   3.1638   1.3091
 P40  H12   H  HCR6  0   0.260   -0.2494   3.2935   1.7921
 P40  H14   H  HCR6  0   0.255    3.6468  -0.6617   0.6506
 P40  H16   H  HCR6  0   0.258    7.2737   1.0363  -0.8723
 P40  H17   H  HCR6  0   0.257    6.0558   3.0504  -1.4908
 P40  H20   H  HCH1  0   0.268    7.6362  -3.6711  -0.4326
 P40  H30   H  HCR6  0   0.276   -0.7944  -1.3384  -1.1470
 P40  HN31  H  HNH1  0   0.392   -4.4690   1.5577   1.1209
 P40  HN32  H  HNH1  0   0.406    7.5342  -1.0611  -1.2397
 P40  H31   H  HCH2  0   0.239   -4.9230  -1.1821   0.2820
 P40  H41   H  HCH2  0   0.230   -5.1249  -0.0432  -1.0430
 P40  H52   H  HCH2  0   0.208   -6.5674   0.1255   1.6504
 P40  H62   H  HCH2  0   0.243   -6.6688   1.3203   0.3586
 P40  H74   H  HCH2  0   0.246   -6.7126  -2.3684   0.0217
 P40  H84   H  HCH2  0   0.200   -7.8220  -1.9848   1.3426
 P40  H95   H  HCH2  0   0.200   -8.5082  -2.5663  -1.5814
 P40  H05   H  HCH2  0   0.237   -8.8555  -3.5939  -0.1815
 P40  H17A  H  HCH2  0   0.237  -10.9291  -0.1360  -0.4598
 P40  H27   H  HCH2  0   0.200   -9.7604  -0.4717  -1.7486
 P40  H38   H  HCH2  0   0.243   -8.8362   1.1995  -0.2480
 P40  H48   H  HCH2  0   0.198   -9.1415   0.1918   1.1708
 P40  H221  H  HCH2  0   0.259   10.1062  -3.4777  -0.6503
 P40  H321  H  HCH2  0   0.257    9.9930  -1.6669  -0.4967
 P40  H422  H  HCH2  0   0.256    8.9207  -1.9028   1.7558
 P40  H522  H  HCH2  0   0.256    9.0274  -3.7172   1.6337
 P40  H623  H  HCH3  0   0.255    3.3294   4.3231  -0.3861
 P40  H723  H  HCH3  0   0.256    4.0333   4.1421  -1.9822
 P40  H823  H  HCH3  0   0.250    2.4637   3.4234  -1.6206

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
 P40  C1   C2    single    1.523  0.020  1.523
 P40  C1   N31   single    1.446  0.020  1.446
 P40  C1   H31   single    0.970  0.020  1.090
 P40  C1   H41   single    0.970  0.020  1.090
 P40  C2   N3    single    1.447  0.020  1.447
 P40  C2   H52   single    0.970  0.020  1.090
 P40  C2   H62   single    0.970  0.020  1.090
 P40  C7   C8    single    1.516  0.020  1.516
 P40  C7   O6    single    1.410  0.020  1.410
 P40  C7   H17A  single    0.970  0.020  1.090
 P40  C7   H27   single    0.970  0.020  1.090
 P40  C8   N3    single    1.453  0.020  1.453
 P40  C8   H38   single    0.970  0.020  1.090
 P40  C8   H48   single    0.970  0.020  1.090
 P40  C9   C10   aromatic  1.374  0.020  1.374
 P40  C9   C25   aromatic  1.407  0.020  1.407
 P40  C9   H9    single    0.930  0.020  1.080
 P40  C10  C11   aromatic  1.419  0.020  1.419
 P40  C10  C13   single    1.480  0.020  1.480
 P40  C11  C12   aromatic  1.368  0.020  1.368
 P40  C11  H11   single    0.930  0.020  1.080
 P40  C12  C26   aromatic  1.414  0.020  1.414
 P40  C12  H12   single    0.930  0.020  1.080
 P40  C13  C14   aromatic  1.392  0.020  1.392
 P40  C13  C18   aromatic  1.404  0.020  1.404
 P40  C14  C15   aromatic  1.390  0.020  1.390
 P40  C14  H14   single    0.930  0.020  1.080
 P40  C15  C16   aromatic  1.391  0.020  1.391
 P40  C15  C19   single    1.494  0.020  1.494
 P40  C16  C17   aromatic  1.385  0.020  1.385
 P40  C16  H16   single    0.930  0.020  1.080
 P40  C19  O24   double    1.222  0.020  1.222
 P40  C19  N32   single    1.347  0.020  1.347
 P40  C20  C21   single    1.495  0.020  1.495
 P40  C20  C22   single    1.495  0.020  1.495
 P40  C20  N32   single    1.425  0.020  1.425
 P40  C20  H20   single    0.970  0.020  1.090
 P40  C21  C22   single    1.498  0.020  1.498
 P40  C21  H221  single    0.970  0.020  1.090
 P40  C21  H321  single    0.970  0.020  1.090
 P40  C22  H422  single    0.970  0.020  1.090
 P40  C22  H522  single    0.970  0.020  1.090
 P40  N29  C30   aromatic  1.301  0.020  1.301
 P40  N29  C28   aromatic  1.361  0.020  1.361
 P40  C30  C25   aromatic  1.411  0.020  1.411
 P40  C30  H30   single    0.930  0.020  1.080
 P40  N3   C4    single    1.453  0.020  1.453
 P40  C4   C5    single    1.517  0.020  1.517
 P40  C4   H74   single    0.970  0.020  1.090
 P40  C4   H84   single    0.970  0.020  1.090
 P40  C5   O6    single    1.410  0.020  1.410
 P40  C5   H95   single    0.970  0.020  1.090
 P40  C5   H05   single    0.970  0.020  1.090
 P40  C17  C18   aromatic  1.392  0.020  1.392
 P40  C17  H17   single    0.930  0.020  1.080
 P40  C18  C23   single    1.501  0.020  1.501
 P40  C23  H623  single    0.970  0.020  1.090
 P40  C23  H723  single    0.970  0.020  1.090
 P40  C23  H823  single    0.970  0.020  1.090
 P40  C25  C26   aromatic  1.413  0.020  1.413
 P40  C26  N27   aromatic  1.344  0.020  1.344
 P40  N27  C28   aromatic  1.321  0.020  1.321
 P40  C28  N31   single    1.344  0.020  1.344
 P40  N31  HN31  single    0.860  0.020  1.020
 P40  N32  HN32  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
 P40  H41   C1   H31   107.17  3.000
 P40  H41   C1   N31   111.33  3.000
 P40  H31   C1   N31   109.50  3.000
 P40  H41   C1   C2    108.96  3.000
 P40  H31   C1   C2    110.99  3.000
 P40  N31   C1   C2    108.89  3.000
 P40  H62   C2   H52   106.68  3.000
 P40  H62   C2   N3    107.67  3.000
 P40  H52   C2   N3    112.12  3.000
 P40  H62   C2   C1    108.14  3.000
 P40  H52   C2   C1    109.66  3.000
 P40  N3    C2   C1    112.31  3.000
 P40  H27   C7   H17A  107.99  3.000
 P40  H27   C7   O6    110.44  3.000
 P40  H17A  C7   O6    107.47  3.000
 P40  H27   C7   C8    109.26  3.000
 P40  H17A  C7   C8    110.09  3.000
 P40  O6    C7   C8    111.53  3.000
 P40  H48   C8   H38   107.09  3.000
 P40  H48   C8   N3    111.85  3.000
 P40  H38   C8   N3    109.33  3.000
 P40  H48   C8   C7    109.47  3.000
 P40  H38   C8   C7    108.88  3.000
 P40  N3    C8   C7    110.14  3.000
 P40  H9    C9   C25   118.94  3.000
 P40  H9    C9   C10   120.50  3.000
 P40  C25   C9   C10   120.56  3.000
 P40  C13   C10  C11   120.93  3.000
 P40  C13   C10  C9    120.78  3.000
 P40  C11   C10  C9    118.27  3.000
 P40  H11   C11  C12   118.72  3.000
 P40  H11   C11  C10   119.09  3.000
 P40  C12   C11  C10   122.19  3.000
 P40  H12   C12  C26   119.11  3.000
 P40  H12   C12  C11   120.76  3.000
 P40  C26   C12  C11   120.13  3.000
 P40  C18   C13  C14   119.50  3.000
 P40  C18   C13  C10   121.69  3.000
 P40  C14   C13  C10   118.80  3.000
 P40  H14   C14  C15   119.30  3.000
 P40  H14   C14  C13   119.00  3.000
 P40  C15   C14  C13   121.69  3.000
 P40  C19   C15  C16   122.78  3.000
 P40  C19   C15  C14   118.52  3.000
 P40  C16   C15  C14   118.67  3.000
 P40  H16   C16  C17   118.83  3.000
 P40  H16   C16  C15   121.19  3.000
 P40  C17   C16  C15   119.97  3.000
 P40  N32   C19  O24   122.65  3.000
 P40  N32   C19  C15   115.83  3.000
 P40  O24   C19  C15   121.53  3.000
 P40  H20   C20  N32   115.38  3.000
 P40  H20   C20  C22   117.05  3.000
 P40  N32   C20  C22   118.83  3.000
 P40  H20   C20  C21   116.95  3.000
 P40  N32   C20  C21   117.36  3.000
 P40  C22   C20  C21    60.12  3.000
 P40  H321  C21  H221  114.51  3.000
 P40  H321  C21  C22   117.81  3.000
 P40  H221  C21  C22   118.75  3.000
 P40  H321  C21  C20   117.66  3.000
 P40  H221  C21  C20   117.53  3.000
 P40  C22   C21  C20    59.94  3.000
 P40  H522  C22  H422  114.67  3.000
 P40  H522  C22  C21   118.68  3.000
 P40  H422  C22  C21   117.72  3.000
 P40  H522  C22  C20   117.68  3.000
 P40  H422  C22  C20   117.42  3.000
 P40  C21   C22  C20    59.93  3.000
 P40  C28   N29  C30   116.78  3.000
 P40  H30   C30  C25   119.71  3.000
 P40  H30   C30  N29   117.11  3.000
 P40  C25   C30  N29   123.18  3.000
 P40  C4    N3   C8    109.63  3.000
 P40  C4    N3   C2    113.11  3.000
 P40  C8    N3   C2    111.42  3.000
 P40  H84   C4   H74   107.20  3.000
 P40  H84   C4   C5    109.71  3.000
 P40  H74   C4   C5    108.03  3.000
 P40  H84   C4   N3    111.48  3.000
 P40  H74   C4   N3    110.27  3.000
 P40  C5    C4   N3    110.05  3.000
 P40  H05   C5   H95   107.90  3.000
 P40  H05   C5   O6    107.46  3.000
 P40  H95   C5   O6    110.41  3.000
 P40  H05   C5   C4    110.02  3.000
 P40  H95   C5   C4    109.18  3.000
 P40  O6    C5   C4    111.78  3.000
 P40  C5    O6   C7    110.71  3.000
 P40  H17   C17  C18   119.08  3.000
 P40  H17   C17  C16   119.10  3.000
 P40  C18   C17  C16   121.82  3.000
 P40  C23   C18  C17   119.27  3.000
 P40  C23   C18  C13   122.39  3.000
 P40  C17   C18  C13   118.33  3.000
 P40  H823  C23  H723  108.10  3.000
 P40  H823  C23  H623  107.22  3.000
 P40  H723  C23  H623  107.07  3.000
 P40  H823  C23  C18   111.98  3.000
 P40  H723  C23  C18   110.56  3.000
 P40  H623  C23  C18   111.70  3.000
 P40  C26   C25  C30   115.35  3.000
 P40  C26   C25  C9    121.01  3.000
 P40  C30   C25  C9    123.63  3.000
 P40  N27   C26  C25   121.60  3.000
 P40  N27   C26  C12   120.58  3.000
 P40  C25   C26  C12   117.83  3.000
 P40  C28   N27  C26   117.13  3.000
 P40  N31   C28  N27   117.80  3.000
 P40  N31   C28  N29   116.25  3.000
 P40  N27   C28  N29   125.95  3.000
 P40  HN31  N31  C28   115.46  3.000
 P40  HN31  N31  C1    118.35  3.000
 P40  C28   N31  C1    124.37  3.000
 P40  HN32  N32  C20   117.53  3.000
 P40  HN32  N32  C19   119.25  3.000
 P40  C20   N32  C19   122.20  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
 P40  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 P40  CONST_04  N29   C30  C25  C9    180.00   0.0  0
 P40  CONST_05  C12   C26  C25  C9      0.00   0.0  0
 P40  CONST_06  N27   C26  C25  C9    180.00   0.0  0
 P40  CONST_07  C30   C25  C9   C10   180.00   0.0  0
 P40  CONST_08  C26   C25  C9   C10     0.00   0.0  0
 P40  CONST_09  C26   C12  C11  C10     0.00   0.0  0
 P40  CONST_10  C15   C14  C13  C10   180.00   0.0  0
 P40  CONST_11  C17   C18  C13  C10   180.00   0.0  0
 P40  CONST_12  C25   C9   C10  C11     0.00   0.0  0
 P40  CONST_15  C25   C26  C12  C11     0.00   0.0  0
 P40  CONST_16  N27   C26  C12  C11   180.00   0.0  0
 P40  CONST_17  C13   C10  C11  C12   180.00   0.0  0
 P40  CONST_18  C30   C25  C26  C12   180.00   0.0  0
 P40  CONST_19  C28   N27  C26  C12   180.00   0.0  0
 P40  CONST_20  C25   C9   C10  C13   180.00   0.0  0
 P40  CONST_21  C16   C15  C14  C13     0.00   0.0  0
 P40  CONST_22  C16   C17  C18  C13     0.00   0.0  0
 P40  CONST_23  C17   C18  C13  C14     0.00   0.0  0
 P40  CONST_24  C17   C16  C15  C14     0.00   0.0  0
 P40  CONST_25  C18   C13  C14  C15     0.00   0.0  0
 P40  CONST_26  C18   C17  C16  C15     0.00   0.0  0
 P40  CONST_27  C26   C25  C30  N29     0.00   0.0  0
 P40  CONST_28  C26   N27  C28  N29     0.00   0.0  0
 P40  CONST_29  N27   C28  N29  C30     0.00   0.0  0
 P40  CONST_30  N27   C26  C25  C30     0.00   0.0  0
 P40  CONST_31  C28   N29  C30  C25     0.00   0.0  0
 P40  CONST_32  C28   N27  C26  C25     0.00   0.0  0
 P40  CONST_33  C23   C18  C13  C10     0.00   0.0  0
 P40  CONST_34  C19   C15  C14  C13   180.00   0.0  0
 P40  CONST_35  C23   C18  C13  C14   180.00   0.0  0
 P40  CONST_36  C23   C18  C17  C16   180.00   0.0  0
 P40  CONST_37  C17   C16  C15  C19   180.00   0.0  0
 P40  CONST_38  N31   C28  N29  C30   180.00   0.0  0
 P40  CONST_39  N31   C28  N27  C26   180.00   0.0  0
 P40  CONST_40  H11   C11  C10  C9    180.00   0.0  0
 P40  CONST_41  H30   C30  C25  C9      0.00   0.0  0
 P40  CONST_42  H12   C12  C11  C10   180.00   0.0  0
 P40  CONST_43  H14   C14  C13  C10     0.00   0.0  0
 P40  CONST_44  H9    C9   C10  C11   180.00   0.0  0
 P40  CONST_45  H17   C17  C18  C13   180.00   0.0  0
 P40  CONST_46  H16   C16  C15  C14   180.00   0.0  0
 P40  CONST_47  C20   N32  C19  C15   180.00   0.0  0
 P40  CONST_48  N29   C28  N31  C1      0.00   0.0  0
 P40  CONST_49  N27   C28  N31  C1    180.00   0.0  0
 P40  CONST_50  HN31  N31  C28  N29   180.00   0.0  0
 P40  CONST_51  O24   C19  N32  C20     0.00   0.0  0
 P40  CONST_52  HN32  N32  C19  C15     0.00   0.0  0
 P40  Var_01    C4    N3   C8   C7    -56.63  30.0  1
 P40  Var_02    C4    C5   O6   C7     57.23  30.0  1
 P40  Var_03    C5    C4   N3   C8     56.31  30.0  1
 P40  Var_04    O6    C7   C8   N3     57.52  30.0  1
 P40  Var_05    O6    C5   C4   N3    -57.07  30.0  1
 P40  Var_06    N32   C20  C22  C21  -106.78  30.0  1
 P40  Var_07    H422  C22  C21  C20  -107.27  30.0  1
 P40  Var_08    C8    N3   C2   C1   -164.34  30.0  3
 P40  Var_09    O24   C19  C15  C14   -24.84  30.0  2
 P40  Var_10    C21   C20  N32  C19  -142.81  30.0  2
 P40  Var_11    H623  C23  C18  C13    82.44  30.0  2
 P40  Var_12    C28   N31  C1   C2   -179.47  30.0  3
 P40  Var_13    N31   C1   C2   N3    174.18  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P40  chir_01  C20  C21  C22  N32  both

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
 P40  plan-1  C10   0.020
 P40  plan-1  C13   0.020
 P40  plan-1  C14   0.020
 P40  plan-1  C15   0.020
 P40  plan-1  C16   0.020
 P40  plan-1  C19   0.020
 P40  plan-1  C17   0.020
 P40  plan-1  C18   0.020
 P40  plan-1  C23   0.020
 P40  plan-1  H14   0.020
 P40  plan-1  H16   0.020
 P40  plan-1  H17   0.020
 P40  plan-2  C9    0.020
 P40  plan-2  C10   0.020
 P40  plan-2  C11   0.020
 P40  plan-2  C12   0.020
 P40  plan-2  C13   0.020
 P40  plan-2  N29   0.020
 P40  plan-2  C30   0.020
 P40  plan-2  C25   0.020
 P40  plan-2  C26   0.020
 P40  plan-2  N27   0.020
 P40  plan-2  C28   0.020
 P40  plan-2  N31   0.020
 P40  plan-2  H9    0.020
 P40  plan-2  H11   0.020
 P40  plan-2  H12   0.020
 P40  plan-2  H30   0.020
 P40  plan-3  C1    0.020
 P40  plan-3  C28   0.020
 P40  plan-3  N31   0.020
 P40  plan-3  HN31  0.020
 P40  plan-4  C15   0.020
 P40  plan-4  C19   0.020
 P40  plan-4  C20   0.020
 P40  plan-4  O24   0.020
 P40  plan-4  N32   0.020
 P40  plan-4  HN32  0.020

