# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:08:18 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 2-{3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]propyl}-8-methylquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
#
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
 FRM  FRM  2-{3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]propyl}-8-methylquinazolin-4(3H)-one  ligand  52  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FRM
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
 FRM  C1    C  CR16   0  -0.289   3.1329  -0.1675  -5.7787
 FRM  C2    C  CR6    0   0.033   2.3885  -0.2135  -4.6154
 FRM  C3    C  CR66   0   0.210   0.9859  -0.0952  -4.7157
 FRM  C4    C  CR66   0  -0.102   0.3909   0.0650  -5.9767
 FRM  C5    C  CR16   0  -0.299   1.1702   0.1094  -7.1360
 FRM  C6    C  CR16   0  -0.253   2.5370  -0.0076  -7.0344
 FRM  N10   N  N      0  -0.453   0.2482  -0.1427  -3.5565
 FRM  C11   C  CR6    0   0.504  -1.0274  -0.0387  -3.6415
 FRM  N12   N  NR16   0  -0.700  -1.6782   0.1194  -4.8323
 FRM  C13   C  CR6    0   0.537  -1.0598   0.1854  -6.0584
 FRM  O14   O  OC     0  -0.458  -1.7011   0.3324  -7.0847
 FRM  C17   C  CH2    0  -0.545  -1.9048  -0.0920  -2.4300
 FRM  C20   C  CH2    0  -0.442  -1.1483  -0.1332  -1.1125
 FRM  C23   C  CH2    0  -0.254  -2.1233  -0.1739   0.0567
 FRM  N26   N  NT    -1  -0.430  -1.4708  -0.3047   1.3450
 FRM  C29   C  CH2    0  -0.296  -0.6872   0.8675   1.6780
 FRM  C30   C  C1     0  -0.323  -0.2153   0.8756   3.0950
 FRM  C31   C  C      0   0.099  -0.6504   0.0315   4.0330
 FRM  C32   C  CH2    0  -0.512  -1.6947  -0.9904   3.6768
 FRM  C33   C  CH2    0  -0.286  -2.4199  -0.6091   2.3984
 FRM  C40   C  CR6    0   0.092  -0.1393   0.0601   5.4178
 FRM  C42   C  CR16   0  -0.307   0.3339   1.2388   6.0018
 FRM  C43   C  CR16   0  -0.394   0.8252   1.2603   7.2969
 FRM  C44   C  CR6    0   0.509   0.8364   0.0837   8.0216
 FRM  C45   C  CR16   0  -0.394   0.3679  -1.1012   7.4916
 FRM  C46   C  CR16   0  -0.301  -0.1227  -1.1014   6.1935
 FRM  C7    C  CH3    0  -0.711   3.0381  -0.3858  -3.2770
 FRM  F1    F  F      0  -0.317   1.3071   0.0968   9.2801
 FRM  H1    H  HCR6   0   0.258   4.2109  -0.2557  -5.7154
 FRM  H5    H  HCR6   0   0.264   0.6954   0.2361  -8.0998
 FRM  H6    H  HCR6   0   0.262   3.1563   0.0235  -7.9208
 FRM  H12   H  HNR6   0   0.426  -2.6876   0.1958  -4.8257
 FRM  H171  H  HCH2   0   0.271  -2.5747   0.7744  -2.4539
 FRM  H172  H  HCH2   0   0.276  -2.5564  -0.9684  -2.5231
 FRM  H201  H  HCH2   0   0.234  -0.4996  -1.0101  -1.0746
 FRM  H202  H  HCH2   0   0.238  -0.4973   0.7404  -1.0498
 FRM  H231  H  HCH2   0   0.189  -2.7723   0.7199   0.0226
 FRM  H232  H  HCH2   0   0.231  -2.7835  -1.0371  -0.0697
 FRM  H291  H  HCH2   0   0.248   0.1882   0.9206   1.0246
 FRM  H292  H  HCH2   0   0.206  -1.2501   1.8026   1.4923
 FRM  H30   H  H      0   0.247   0.5383   1.6211   3.3248
 FRM  H321  H  HCH2   0   0.242  -2.4220  -1.0835   4.4878
 FRM  H322  H  HCH2   0   0.245  -1.2379  -1.9787   3.5602
 FRM  H331  H  HCH2   0   0.196  -3.1004   0.2376   2.5957
 FRM  H332  H  HCH2   0   0.239  -3.0450  -1.4435   2.0749
 FRM  H42   H  HCR6   0   0.259   0.3013   2.1665   5.4451
 FRM  H43   H  HCR6   0   0.279   1.1792   2.1823   7.7389
 FRM  H45   H  HCR6   0   0.279   0.3860  -2.0110   8.0775
 FRM  H46   H  HCR6   0   0.265  -0.4846  -2.0352   5.7835
 FRM  H71   H  HCH3   0   0.245   2.8248   0.4553  -2.6165
 FRM  H72   H  HCH3   0   0.245   2.6750  -1.2806  -2.7705
 FRM  H73   H  HCH3   0   0.240   4.1189  -0.4688  -3.3806

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
 FRM  C1   C2    aromatic  1.382  0.020  1.382
 FRM  C1   C6    aromatic  1.399  0.020  1.399
 FRM  C1   H1    single    0.930  0.020  1.080
 FRM  C2   C3    aromatic  1.411  0.020  1.411
 FRM  C2   C7    single    1.498  0.020  1.498
 FRM  C3   C4    aromatic  1.403  0.020  1.403
 FRM  C3   N10   aromatic  1.375  0.020  1.375
 FRM  C4   C5    aromatic  1.398  0.020  1.398
 FRM  C4   C13   aromatic  1.458  0.020  1.458
 FRM  C5   C6    aromatic  1.376  0.020  1.376
 FRM  C5   H5    single    0.930  0.020  1.080
 FRM  C6   H6    single    0.930  0.020  1.080
 FRM  N10  C11   aromatic  1.283  0.020  1.283
 FRM  C11  N12   aromatic  1.366  0.020  1.366
 FRM  C11  C17   single    1.497  0.020  1.497
 FRM  N12  C13   aromatic  1.375  0.020  1.375
 FRM  N12  H12   single    0.860  0.020  1.020
 FRM  C13  O14   double    1.219  0.020  1.219
 FRM  C17  C20   single    1.520  0.020  1.520
 FRM  C17  H171  single    0.970  0.020  1.090
 FRM  C17  H172  single    0.970  0.020  1.090
 FRM  C20  C23   single    1.523  0.020  1.523
 FRM  C20  H201  single    0.970  0.020  1.090
 FRM  C20  H202  single    0.970  0.020  1.090
 FRM  C23  N26   single    1.450  0.020  1.450
 FRM  C23  H231  single    0.970  0.020  1.090
 FRM  C23  H232  single    0.970  0.020  1.090
 FRM  N26  C29   single    1.449  0.020  1.449
 FRM  N26  C33   single    1.450  0.020  1.450
 FRM  C29  C30   single    1.494  0.020  1.494
 FRM  C29  H291  single    0.970  0.020  1.090
 FRM  C29  H292  single    0.970  0.020  1.090
 FRM  C30  C31   double    1.335  0.020  1.335
 FRM  C30  H30   single    0.930  0.020  1.080
 FRM  C31  C32   single    1.504  0.020  1.504
 FRM  C31  C40   single    1.476  0.020  1.476
 FRM  C32  C33   single    1.518  0.020  1.518
 FRM  C32  H321  single    0.970  0.020  1.090
 FRM  C32  H322  single    0.970  0.020  1.090
 FRM  C33  H331  single    0.970  0.020  1.090
 FRM  C33  H332  single    0.970  0.020  1.090
 FRM  C40  C42   aromatic  1.398  0.020  1.398
 FRM  C40  C46   aromatic  1.397  0.020  1.397
 FRM  C42  C43   aromatic  1.385  0.020  1.385
 FRM  C42  H42   single    0.930  0.020  1.080
 FRM  C43  C44   aromatic  1.382  0.020  1.382
 FRM  C43  H43   single    0.930  0.020  1.080
 FRM  C44  C45   aromatic  1.380  0.020  1.380
 FRM  C44  F1    single    1.344  0.020  1.344
 FRM  C45  C46   aromatic  1.388  0.020  1.388
 FRM  C45  H45   single    0.930  0.020  1.080
 FRM  C46  H46   single    0.930  0.020  1.080
 FRM  C7   H71   single    0.970  0.020  1.090
 FRM  C7   H72   single    0.970  0.020  1.090
 FRM  C7   H73   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
 FRM  H1    C1   C6    119.05  3.000
 FRM  H1    C1   C2    118.95  3.000
 FRM  C6    C1   C2    122.00  3.000
 FRM  C7    C2   C3    120.29  3.000
 FRM  C7    C2   C1    121.50  3.000
 FRM  C3    C2   C1    118.22  3.000
 FRM  N10   C3   C4    122.28  3.000
 FRM  N10   C3   C2    118.06  3.000
 FRM  C4    C3   C2    119.66  3.000
 FRM  C13   C4   C5    120.38  3.000
 FRM  C13   C4   C3    118.79  3.000
 FRM  C5    C4   C3    120.83  3.000
 FRM  H5    C5   C6    120.79  3.000
 FRM  H5    C5   C4    119.87  3.000
 FRM  C6    C5   C4    119.34  3.000
 FRM  H6    C6   C5    120.39  3.000
 FRM  H6    C6   C1    119.66  3.000
 FRM  C5    C6   C1    119.95  3.000
 FRM  C11   N10  C3    118.35  3.000
 FRM  C17   C11  N12   115.49  3.000
 FRM  C17   C11  N10   121.77  3.000
 FRM  N12   C11  N10   122.74  3.000
 FRM  H12   N12  C13   116.79  3.000
 FRM  H12   N12  C11   118.55  3.000
 FRM  C13   N12  C11   124.65  3.000
 FRM  O14   C13  N12   121.33  3.000
 FRM  O14   C13  C4    125.49  3.000
 FRM  N12   C13  C4    113.18  3.000
 FRM  H172  C17  H171  105.49  3.000
 FRM  H172  C17  C20   110.35  3.000
 FRM  H171  C17  C20   110.17  3.000
 FRM  H172  C17  C11   107.95  3.000
 FRM  H171  C17  C11   108.22  3.000
 FRM  C20   C17  C11   114.25  3.000
 FRM  H202  C20  H201  106.65  3.000
 FRM  H202  C20  C23   111.05  3.000
 FRM  H201  C20  C23   109.41  3.000
 FRM  H202  C20  C17   108.97  3.000
 FRM  H201  C20  C17   110.35  3.000
 FRM  C23   C20  C17   110.34  3.000
 FRM  H232  C23  H231  106.28  3.000
 FRM  H232  C23  N26   107.64  3.000
 FRM  H231  C23  N26   111.38  3.000
 FRM  H232  C23  C20   108.59  3.000
 FRM  H231  C23  C20   109.31  3.000
 FRM  N26   C23  C20   113.36  3.000
 FRM  C33   N26  C29   110.91  3.000
 FRM  C33   N26  C23   111.71  3.000
 FRM  C29   N26  C23   112.00  3.000
 FRM  H292  C29  H291  105.41  3.000
 FRM  H292  C29  C30   108.37  3.000
 FRM  H291  C29  C30   108.28  3.000
 FRM  H292  C29  N26   111.71  3.000
 FRM  H291  C29  N26   109.57  3.000
 FRM  C30   C29  N26   113.16  3.000
 FRM  H30   C30  C31   120.81  3.000
 FRM  H30   C30  C29   115.11  3.000
 FRM  C31   C30  C29   124.07  3.000
 FRM  C40   C31  C32   118.40  3.000
 FRM  C40   C31  C30   122.28  3.000
 FRM  C32   C31  C30   119.32  3.000
 FRM  H322  C32  H321  106.24  3.000
 FRM  H322  C32  C33   109.65  3.000
 FRM  H321  C32  C33   109.16  3.000
 FRM  H322  C32  C31   110.41  3.000
 FRM  H321  C32  C31   110.13  3.000
 FRM  C33   C32  C31   111.12  3.000
 FRM  H332  C33  H331  106.63  3.000
 FRM  H332  C33  C32   109.33  3.000
 FRM  H331  C33  C32   109.67  3.000
 FRM  H332  C33  N26   108.65  3.000
 FRM  H331  C33  N26   111.85  3.000
 FRM  C32   C33  N26   110.60  3.000
 FRM  C46   C40  C42   117.72  3.000
 FRM  C46   C40  C31   120.59  3.000
 FRM  C42   C40  C31   121.69  3.000
 FRM  H42   C42  C43   118.56  3.000
 FRM  H42   C42  C40   119.85  3.000
 FRM  C43   C42  C40   121.58  3.000
 FRM  H43   C43  C44   120.57  3.000
 FRM  H43   C43  C42   120.74  3.000
 FRM  C44   C43  C42   118.68  3.000
 FRM  F1    C44  C45   119.14  3.000
 FRM  F1    C44  C43   119.06  3.000
 FRM  C45   C44  C43   121.79  3.000
 FRM  H45   C45  C46   120.81  3.000
 FRM  H45   C45  C44   120.54  3.000
 FRM  C46   C45  C44   118.65  3.000
 FRM  H46   C46  C45   118.21  3.000
 FRM  H46   C46  C40   120.21  3.000
 FRM  C45   C46  C40   121.58  3.000
 FRM  H73   C7   H72   108.19  3.000
 FRM  H73   C7   H71   108.09  3.000
 FRM  H72   C7   H71   106.65  3.000
 FRM  H73   C7   C2    110.75  3.000
 FRM  H72   C7   C2    111.41  3.000
 FRM  H71   C7   C2    111.57  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
 FRM  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 FRM  CONST_02  N10  C3   C2   C1   180.00   0.0  0
 FRM  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 FRM  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 FRM  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 FRM  CONST_06  C13  C4   C3   C2   180.00   0.0  0
 FRM  CONST_07  C11  N10  C3   C2   180.00   0.0  0
 FRM  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 FRM  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 FRM  CONST_10  N12  C13  C4   C3     0.00   0.0  0
 FRM  CONST_11  N12  C11  N10  C3     0.00   0.0  0
 FRM  CONST_12  C11  N10  C3   C4     0.00   0.0  0
 FRM  CONST_13  C11  N12  C13  C4     0.00   0.0  0
 FRM  CONST_14  N10  C3   C4   C5   180.00   0.0  0
 FRM  CONST_15  N12  C13  C4   C5   180.00   0.0  0
 FRM  CONST_16  C13  C4   C5   C6   180.00   0.0  0
 FRM  CONST_17  C13  C4   C3   N10    0.00   0.0  0
 FRM  CONST_18  C13  N12  C11  N10    0.00   0.0  0
 FRM  CONST_19  C44  C43  C42  C40    0.00   0.0  0
 FRM  CONST_20  C44  C45  C46  C40    0.00   0.0  0
 FRM  CONST_21  C45  C46  C40  C42    0.00   0.0  0
 FRM  CONST_22  C45  C44  C43  C42    0.00   0.0  0
 FRM  CONST_23  C46  C40  C42  C43    0.00   0.0  0
 FRM  CONST_24  C46  C45  C44  C43    0.00   0.0  0
 FRM  CONST_25  C43  C42  C40  C31  180.00   0.0  0
 FRM  CONST_26  C45  C46  C40  C31  180.00   0.0  0
 FRM  CONST_27  O14  C13  C4   C3   180.00   0.0  0
 FRM  CONST_28  C17  C11  N10  C3   180.00   0.0  0
 FRM  CONST_29  C7   C2   C3   C4   180.00   0.0  0
 FRM  CONST_30  O14  C13  C4   C5     0.00   0.0  0
 FRM  CONST_31  C7   C2   C1   C6   180.00   0.0  0
 FRM  CONST_32  C7   C2   C3   N10    0.00   0.0  0
 FRM  CONST_33  O14  C13  N12  C11  180.00   0.0  0
 FRM  CONST_34  C17  C11  N12  C13  180.00   0.0  0
 FRM  CONST_35  F1   C44  C43  C42  180.00   0.0  0
 FRM  CONST_36  F1   C44  C45  C46  180.00   0.0  0
 FRM  CONST_37  H5   C5   C6   C1   180.00   0.0  0
 FRM  CONST_38  H6   C6   C1   C2   180.00   0.0  0
 FRM  CONST_39  H1   C1   C2   C3   180.00   0.0  0
 FRM  CONST_40  H12  N12  C13  C4   180.00   0.0  0
 FRM  CONST_41  H42  C42  C40  C31    0.00   0.0  0
 FRM  CONST_42  H46  C46  C40  C31    0.00   0.0  0
 FRM  CONST_43  H43  C43  C42  C40  180.00   0.0  0
 FRM  CONST_44  H45  C45  C46  C40  180.00   0.0  0
 FRM  Var_01    C31  C30  C29  N26  -11.27  30.0  1
 FRM  Var_02    C31  C32  C33  N26   50.81  30.0  1
 FRM  Var_03    C32  C31  C30  C29   -0.90  30.0  1
 FRM  Var_04    C33  C32  C31  C30  -18.51  30.0  1
 FRM  Var_05    C42  C40  C31  C30   28.78  30.0  2
 FRM  Var_06    C20  C17  C11  N10    5.96  30.0  2
 FRM  Var_07    H71  C7   C2   C1   120.08  30.0  2
 FRM  Var_08    C23  C20  C17  C11  179.52  30.0  3
 FRM  Var_09    N26  C23  C20  C17  176.11  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
 FRM  chir_01  N26  C23  C29  C33  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
 FRM  plan-1  C31  0.020
 FRM  plan-1  C40  0.020
 FRM  plan-1  C42  0.020
 FRM  plan-1  C43  0.020
 FRM  plan-1  C44  0.020
 FRM  plan-1  C45  0.020
 FRM  plan-1  C46  0.020
 FRM  plan-1  F1   0.020
 FRM  plan-1  H42  0.020
 FRM  plan-1  H43  0.020
 FRM  plan-1  H45  0.020
 FRM  plan-1  H46  0.020
 FRM  plan-2  C1   0.020
 FRM  plan-2  C2   0.020
 FRM  plan-2  C3   0.020
 FRM  plan-2  C4   0.020
 FRM  plan-2  C5   0.020
 FRM  plan-2  C6   0.020
 FRM  plan-2  N10  0.020
 FRM  plan-2  C11  0.020
 FRM  plan-2  N12  0.020
 FRM  plan-2  C13  0.020
 FRM  plan-2  O14  0.020
 FRM  plan-2  C17  0.020
 FRM  plan-2  C7   0.020
 FRM  plan-2  H1   0.020
 FRM  plan-2  H5   0.020
 FRM  plan-2  H6   0.020
 FRM  plan-2  H12  0.020

