# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:00:08 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-[2-amino-6-(phenylcarbonyl)quinazolin-3(4H)-yl]-N-cyclohexyl-N-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4
#
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
 XX4  XX4  3-[2-amino-6-(phenylcarbonyl)quinazolin-3(4H)-yl]-N-cyclohexyl-N-methylpropanamide  ligand  61  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XX4
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
 XX4  C01   C  CH3   0  -0.553   4.5926   0.3206   1.8119
 XX4  N02   N  NT    0  -0.461   4.7004  -0.2129   0.4660
 XX4  C03   C  C     0   0.587   3.6707  -0.1451  -0.4038
 XX4  O04   O  O     0  -0.510   3.7343  -0.5675  -1.5536
 XX4  C05   C  CH2   0  -0.620   2.3930   0.4921   0.1065
 XX4  C06   C  CH2   0  -0.330   1.3422   0.6115  -0.9950
 XX4  N07   N  NR6   0  -0.483   0.1247   1.2588  -0.5455
 XX4  C08   C  C     0  -0.301  -0.8000   0.4576   0.2418
 XX4  C09   C  CR66  0   0.034  -2.1757   1.0418   0.1523
 XX4  C10   C  CR16  0  -0.346  -3.3189   0.2821   0.2888
 XX4  C11   C  CR6   0  -0.055  -4.5843   0.8785   0.3035
 XX4  C12   C  C     0   0.351  -5.8192   0.1044   0.5157
 XX4  O13   O  O     0  -0.411  -6.8220   0.6267   0.9733
 XX4  C14   C  CR6   0  -0.036  -5.8471  -1.3443   0.1622
 XX4  C15   C  CR16  0  -0.276  -6.5939  -2.2171   0.9539
 XX4  C16   C  CR16  0  -0.245  -6.6830  -3.5598   0.6239
 XX4  C17   C  CR16  0  -0.251  -6.0524  -4.0395  -0.5183
 XX4  C18   C  CR16  0  -0.242  -5.3279  -3.1727  -1.3248
 XX4  C19   C  CR16  0  -0.283  -5.2175  -1.8324  -0.9820
 XX4  C20   C  CR16  0  -0.270  -4.6618   2.2718   0.1810
 XX4  C21   C  CR16  0  -0.327  -3.5271   3.0317   0.0054
 XX4  C22   C  CR66  0   0.239  -2.2567   2.4332  -0.0209
 XX4  N23   N  N     0  -0.564  -1.1513   3.2098  -0.2207
 XX4  C24   C  CR6   0   0.665  -0.0340   2.6021  -0.5406
 XX4  N25   N  NH2   0  -0.838   0.9873   3.3720  -0.9766
 XX4  C26   C  CH1   0  -0.097   5.9964  -0.7259   0.0271
 XX4  C27   C  CH2   0  -0.425   7.0788   0.3519   0.0817
 XX4  C28   C  CH2   0  -0.436   8.4062  -0.1867  -0.4437
 XX4  C29   C  CH2   0  -0.432   8.8353  -1.4394   0.3130
 XX4  C30   C  CH2   0  -0.436   7.7492  -2.5090   0.2676
 XX4  C31   C  CH2   0  -0.426   6.4179  -1.9790   0.7945
 XX4  H011  H  HCH3  0   0.250   4.5432   1.4112   1.8250
 XX4  H012  H  HCH3  0   0.257   3.7192  -0.0707   2.3327
 XX4  H013  H  HCH3  0   0.265   5.4646   0.0258   2.3887
 XX4  H051  H  HCH2  0   0.292   1.9986  -0.1014   0.9375
 XX4  H052  H  HCH2  0   0.269   2.6148   1.4756   0.5322
 XX4  H061  H  HCH2  0   0.270   1.7346   1.1483  -1.8581
 XX4  H062  H  HCH2  0   0.274   1.0658  -0.3790  -1.3568
 XX4  H081  H  H     0   0.263  -0.7850  -0.5614  -0.1475
 XX4  H082  H  H     0   0.255  -0.4718   0.4028   1.2883
 XX4  H10   H  HCR6  0   0.263  -3.2196  -0.7883   0.4251
 XX4  H15   H  HCR6  0   0.261  -7.0933  -1.8473   1.8402
 XX4  H16   H  HCR6  0   0.262  -7.2502  -4.2324   1.2537
 XX4  H17   H  HCR6  0   0.264  -6.1297  -5.0867  -0.7804
 XX4  H18   H  HCR6  0   0.264  -4.8477  -3.5385  -2.2226
 XX4  H19   H  HCR6  0   0.271  -4.6579  -1.1642  -1.6237
 XX4  H20   H  HCR6  0   0.254  -5.6287   2.7585   0.1965
 XX4  H21   H  HCR6  0   0.247  -3.6004   4.1047  -0.1211
 XX4  H251  H  HNH2  0   0.408   1.9442   3.0790  -0.8806
 XX4  H252  H  HNH2  0   0.401   0.8389   4.3651  -0.9098
 XX4  H26   H  HCH1  0   0.248   5.8679  -1.0122  -1.0173
 XX4  H271  H  HCH2  0   0.236   6.7592   1.2190  -0.5024
 XX4  H272  H  HCH2  0   0.216   7.2180   0.6986   1.1117
 XX4  H281  H  HCH2  0   0.214   8.3079  -0.4221  -1.5088
 XX4  H282  H  HCH2  0   0.232   9.1744   0.5860  -0.3679
 XX4  H291  H  HCH2  0   0.230   9.7684  -1.8293  -0.1004
 XX4  H292  H  HCH2  0   0.211   9.0428  -1.1776   1.3561
 XX4  H301  H  HCH2  0   0.214   7.6212  -2.8521  -0.7649
 XX4  H302  H  HCH2  0   0.232   8.0533  -3.3844   0.8461
 XX4  H311  H  HCH2  0   0.215   6.5212  -1.7574   1.8621
 XX4  H312  H  HCH2  0   0.237   5.6402  -2.7415   0.7047

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
 XX4  C01  N02   single    1.452  0.020  1.452
 XX4  C01  H011  single    0.970  0.020  1.090
 XX4  C01  H012  single    0.970  0.020  1.090
 XX4  C01  H013  single    0.970  0.020  1.090
 XX4  N02  C26   single    1.461  0.020  1.461
 XX4  N02  C03   single    1.350  0.020  1.350
 XX4  C03  O04   double    1.227  0.020  1.227
 XX4  C03  C05   single    1.516  0.020  1.516
 XX4  C05  C06   single    1.527  0.020  1.527
 XX4  C05  H051  single    0.970  0.020  1.090
 XX4  C05  H052  single    0.970  0.020  1.090
 XX4  C06  N07   single    1.450  0.020  1.450
 XX4  C06  H061  single    0.970  0.020  1.090
 XX4  C06  H062  single    0.970  0.020  1.090
 XX4  N07  C24   single    1.353  0.020  1.353
 XX4  N07  C08   single    1.455  0.020  1.455
 XX4  C08  C09   single    1.497  0.020  1.497
 XX4  C08  H081  single    0.970  0.020  1.090
 XX4  C08  H082  single    0.970  0.020  1.090
 XX4  C09  C10   aromatic  1.379  0.020  1.379
 XX4  C09  C22   aromatic  1.404  0.020  1.404
 XX4  C10  C11   aromatic  1.399  0.020  1.399
 XX4  C10  H10   single    0.930  0.020  1.080
 XX4  C11  C12   single    1.473  0.020  1.473
 XX4  C11  C20   aromatic  1.401  0.020  1.401
 XX4  C12  C14   single    1.491  0.020  1.491
 XX4  C12  O13   double    1.220  0.020  1.220
 XX4  C14  C15   aromatic  1.395  0.020  1.395
 XX4  C14  C19   aromatic  1.394  0.020  1.394
 XX4  C15  C16   aromatic  1.386  0.020  1.386
 XX4  C15  H15   single    0.930  0.020  1.080
 XX4  C16  C17   aromatic  1.390  0.020  1.390
 XX4  C16  H16   single    0.930  0.020  1.080
 XX4  C17  C18   aromatic  1.388  0.020  1.388
 XX4  C17  H17   single    0.930  0.020  1.080
 XX4  C18  C19   aromatic  1.388  0.020  1.388
 XX4  C18  H18   single    0.930  0.020  1.080
 XX4  C19  H19   single    0.930  0.020  1.080
 XX4  C20  C21   aromatic  1.377  0.020  1.377
 XX4  C20  H20   single    0.930  0.020  1.080
 XX4  C21  C22   aromatic  1.405  0.020  1.405
 XX4  C21  H21   single    0.930  0.020  1.080
 XX4  C22  N23   single    1.366  0.020  1.366
 XX4  N23  C24   double    1.312  0.020  1.312
 XX4  C24  N25   single    1.351  0.020  1.351
 XX4  N25  H251  single    0.890  0.020  1.040
 XX4  N25  H252  single    0.890  0.020  1.040
 XX4  C26  C27   single    1.528  0.020  1.528
 XX4  C26  C31   single    1.529  0.020  1.529
 XX4  C26  H26   single    0.970  0.020  1.090
 XX4  C27  C28   single    1.526  0.020  1.526
 XX4  C27  H271  single    0.970  0.020  1.090
 XX4  C27  H272  single    0.970  0.020  1.090
 XX4  C28  C29   single    1.525  0.020  1.525
 XX4  C28  H281  single    0.970  0.020  1.090
 XX4  C28  H282  single    0.970  0.020  1.090
 XX4  C29  C30   single    1.525  0.020  1.525
 XX4  C29  H291  single    0.970  0.020  1.090
 XX4  C29  H292  single    0.970  0.020  1.090
 XX4  C30  C31   single    1.527  0.020  1.527
 XX4  C30  H301  single    0.970  0.020  1.090
 XX4  C30  H302  single    0.970  0.020  1.090
 XX4  C31  H311  single    0.970  0.020  1.090
 XX4  C31  H312  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
 XX4  H013  C01  H012  106.99  3.000
 XX4  H013  C01  H011  107.52  3.000
 XX4  H012  C01  H011  108.47  3.000
 XX4  H013  C01  N02   109.44  3.000
 XX4  H012  C01  N02   111.76  3.000
 XX4  H011  C01  N02   112.43  3.000
 XX4  C26   N02  C03   120.04  3.000
 XX4  C03   N02  C01   121.49  3.000
 XX4  C26   N02  C01   118.26  3.000
 XX4  C05   C03  O04   120.25  3.000
 XX4  C05   C03  N02   116.56  3.000
 XX4  O04   C03  N02   123.19  3.000
 XX4  H052  C05  H051  105.37  3.000
 XX4  H052  C05  C06   110.48  3.000
 XX4  H051  C05  C06   110.00  3.000
 XX4  H052  C05  C03   109.74  3.000
 XX4  H051  C05  C03   109.34  3.000
 XX4  C06   C05  C03   111.71  3.000
 XX4  H062  C06  H061  106.03  3.000
 XX4  H062  C06  N07   107.19  3.000
 XX4  H061  C06  N07   109.15  3.000
 XX4  H062  C06  C05   110.05  3.000
 XX4  H061  C06  C05   111.23  3.000
 XX4  N07   C06  C05   112.89  3.000
 XX4  C24   N07  C08   118.06  3.000
 XX4  C08   N07  C06   117.10  3.000
 XX4  C24   N07  C06   122.88  3.000
 XX4  H082  C08  H081  106.82  3.000
 XX4  H082  C08  C09   110.55  3.000
 XX4  H081  C08  C09   110.84  3.000
 XX4  H082  C08  N07   110.69  3.000
 XX4  H081  C08  N07   108.21  3.000
 XX4  C09   C08  N07   109.68  3.000
 XX4  C22   C09  C10   120.67  3.000
 XX4  C22   C09  C08   116.54  3.000
 XX4  C10   C09  C08   122.73  3.000
 XX4  H10   C10  C11   120.18  3.000
 XX4  H10   C10  C09   118.72  3.000
 XX4  C11   C10  C09   121.05  3.000
 XX4  C20   C11  C12   119.27  3.000
 XX4  C20   C11  C10   118.24  3.000
 XX4  C12   C11  C10   122.40  3.000
 XX4  C14   C12  O13   119.31  3.000
 XX4  O13   C12  C11   121.22  3.000
 XX4  C14   C12  C11   119.47  3.000
 XX4  C19   C14  C15   119.24  3.000
 XX4  C19   C14  C12   121.74  3.000
 XX4  C15   C14  C12   118.89  3.000
 XX4  H15   C15  C16   119.77  3.000
 XX4  H15   C15  C14   119.86  3.000
 XX4  C16   C15  C14   120.37  3.000
 XX4  H16   C16  C17   120.10  3.000
 XX4  H16   C16  C15   119.84  3.000
 XX4  C17   C16  C15   120.07  3.000
 XX4  H17   C17  C18   120.05  3.000
 XX4  H17   C17  C16   120.04  3.000
 XX4  C18   C17  C16   119.91  3.000
 XX4  H18   C18  C19   119.75  3.000
 XX4  H18   C18  C17   120.18  3.000
 XX4  C19   C18  C17   120.07  3.000
 XX4  H19   C19  C18   119.40  3.000
 XX4  H19   C19  C14   120.26  3.000
 XX4  C18   C19  C14   120.32  3.000
 XX4  H20   C20  C21   119.33  3.000
 XX4  H20   C20  C11   119.69  3.000
 XX4  C21   C20  C11   120.96  3.000
 XX4  H21   C21  C22   118.77  3.000
 XX4  H21   C21  C20   120.39  3.000
 XX4  C22   C21  C20   120.84  3.000
 XX4  N23   C22  C21   119.51  3.000
 XX4  N23   C22  C09   122.33  3.000
 XX4  C21   C22  C09   118.16  3.000
 XX4  C24   N23  C22   117.50  3.000
 XX4  N25   C24  N23   117.30  3.000
 XX4  N25   C24  N07   118.43  3.000
 XX4  N23   C24  N07   124.12  3.000
 XX4  H252  N25  H251  114.93  3.000
 XX4  H252  N25  C24   115.43  3.000
 XX4  H251  N25  C24   121.50  3.000
 XX4  H26   C26  C31   107.34  3.000
 XX4  H26   C26  C27   107.62  3.000
 XX4  C31   C26  C27   111.40  3.000
 XX4  H26   C26  N02   105.99  3.000
 XX4  C31   C26  N02   112.43  3.000
 XX4  C27   C26  N02   111.70  3.000
 XX4  H272  C27  H271  106.76  3.000
 XX4  H272  C27  C28   108.96  3.000
 XX4  H271  C27  C28   110.50  3.000
 XX4  H272  C27  C26   110.29  3.000
 XX4  H271  C27  C26   109.46  3.000
 XX4  C28   C27  C26   110.78  3.000
 XX4  H282  C28  H281  106.42  3.000
 XX4  H282  C28  C29   110.41  3.000
 XX4  H281  C28  C29   109.34  3.000
 XX4  H282  C28  C27   109.77  3.000
 XX4  H281  C28  C27   109.44  3.000
 XX4  C29   C28  C27   111.34  3.000
 XX4  H292  C29  H291  106.49  3.000
 XX4  H292  C29  C30   109.33  3.000
 XX4  H291  C29  C30   110.29  3.000
 XX4  H292  C29  C28   109.23  3.000
 XX4  H291  C29  C28   110.22  3.000
 XX4  C30   C29  C28   111.16  3.000
 XX4  H302  C30  H301  106.30  3.000
 XX4  H302  C30  C31   109.76  3.000
 XX4  H301  C30  C31   109.39  3.000
 XX4  H302  C30  C29   110.37  3.000
 XX4  H301  C30  C29   109.33  3.000
 XX4  C31   C30  C29   111.55  3.000
 XX4  H312  C31  H311  106.76  3.000
 XX4  H312  C31  C30   110.49  3.000
 XX4  H311  C31  C30   108.93  3.000
 XX4  H312  C31  C26   109.54  3.000
 XX4  H311  C31  C26   110.45  3.000
 XX4  C30   C31  C26   110.60  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
 XX4  CONST_01  C20   C11  C10  C09     0.00   0.0  0
 XX4  CONST_02  C20   C21  C22  C09     0.00   0.0  0
 XX4  CONST_03  C21   C22  C09  C10     0.00   0.0  0
 XX4  CONST_04  C21   C20  C11  C10     0.00   0.0  0
 XX4  CONST_05  C22   C09  C10  C11     0.00   0.0  0
 XX4  CONST_06  C22   C21  C20  C11     0.00   0.0  0
 XX4  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 XX4  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 XX4  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 XX4  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 XX4  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 XX4  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 XX4  CONST_13  C22   N23  C24  N07     0.00   0.0  0
 XX4  CONST_15  C12   C11  C10  C09   180.00   0.0  0
 XX4  CONST_16  C21   C20  C11  C12   180.00   0.0  0
 XX4  CONST_17  C16   C15  C14  C12   180.00   0.0  0
 XX4  CONST_18  C18   C19  C14  C12   180.00   0.0  0
 XX4  CONST_19  N23   C24  N07  C06   180.00   0.0  0
 XX4  CONST_21  N25   C24  N23  C22   180.00   0.0  0
 XX4  CONST_22  H10   C10  C09  C08     0.00   0.0  0
 XX4  CONST_23  H21   C21  C22  C09   180.00   0.0  0
 XX4  CONST_24  H20   C20  C11  C10   180.00   0.0  0
 XX4  CONST_25  H16   C16  C15  C14   180.00   0.0  0
 XX4  CONST_26  H18   C18  C19  C14   180.00   0.0  0
 XX4  CONST_27  H19   C19  C14  C15   180.00   0.0  0
 XX4  CONST_28  H17   C17  C16  C15   180.00   0.0  0
 XX4  CONST_29  H15   C15  C16  C17   180.00   0.0  0
 XX4  CONST_30  N25   C24  N07  C06     0.00   0.0  0
 XX4  CONST_32  H252  N25  C24  N07   180.00   0.0  0
 XX4  CONST_33  C26   N02  C03  O04     0.00   0.0  0
 XX4  CONST_34  C26   N02  C03  C05   180.00   0.0  0
 XX4  CONST_35  O04   C03  N02  C01   180.00   0.0  0
 XX4  CONST_36  C05   C03  N02  C01     0.00   0.0  0
 XX4  Var_01    C29   C28  C27  C26   -55.65  30.0  1
 XX4  Var_02    C29   C30  C31  C26    55.53  30.0  1
 XX4  Var_03    C30   C29  C28  C27    55.41  30.0  1
 XX4  Var_04    C31   C30  C29  C28   -55.46  30.0  1
 XX4  Var_05    C14   C12  C11  C10   -25.52  30.0  2
 XX4  Var_06    C15   C14  C12  C11   144.65  30.0  2
 XX4  Var_07    H081  C08  C09  C10    32.90  30.0  1
 XX4  Var_08    C24   N07  C06  C05    85.90  30.0  3
 XX4  Var_09    N07   C06  C05  C03  -178.07  30.0  3
 XX4  Var_10    H011  C01  N02  C26   105.22  30.0  3
 XX4  Var_11    C06   C05  C03  N02   175.50  30.0  3

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
 XX4  chir_01  C26  N02  C27  C31  negativ

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
 XX4  plan-1  C12   0.020
 XX4  plan-1  C14   0.020
 XX4  plan-1  C15   0.020
 XX4  plan-1  C16   0.020
 XX4  plan-1  C17   0.020
 XX4  plan-1  C18   0.020
 XX4  plan-1  C19   0.020
 XX4  plan-1  H15   0.020
 XX4  plan-1  H16   0.020
 XX4  plan-1  H17   0.020
 XX4  plan-1  H18   0.020
 XX4  plan-1  H19   0.020
 XX4  plan-2  C01   0.020
 XX4  plan-2  N02   0.020
 XX4  plan-2  C03   0.020
 XX4  plan-2  O04   0.020
 XX4  plan-2  C05   0.020
 XX4  plan-2  C26   0.020
 XX4  plan-3  C11   0.020
 XX4  plan-3  C12   0.020
 XX4  plan-3  O13   0.020
 XX4  plan-3  C14   0.020
 XX4  plan-4  C06   0.020
 XX4  plan-4  N07   0.020
 XX4  plan-4  C08   0.020
 XX4  plan-4  C09   0.020
 XX4  plan-4  C10   0.020
 XX4  plan-4  C11   0.020
 XX4  plan-4  C12   0.020
 XX4  plan-4  C20   0.020
 XX4  plan-4  C21   0.020
 XX4  plan-4  C22   0.020
 XX4  plan-4  N23   0.020
 XX4  plan-4  C24   0.020
 XX4  plan-4  N25   0.020
 XX4  plan-4  H10   0.020
 XX4  plan-4  H20   0.020
 XX4  plan-4  H21   0.020
 XX4  plan-4  H251  0.020
 XX4  plan-4  H252  0.020

