# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:24:31 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
#
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
 4L7  4L7  7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one  ligand  38  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4L7
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
 4L7  C4   C   C     0   0.422  -0.9557   1.8189   0.9351
 4L7  C5   C   CR15  0  -0.438   0.0406   1.7060  -0.1971
 4L7  C6   C   CH2   0  -0.290  -0.3157   2.7414  -1.2875
 4L7  C7   C   CH2   0  -0.271   1.7929   3.3403  -0.6216
 4L7  C1   C   CR15  0  -0.138  -4.4623   0.5308   1.1516
 4L7  C2   C   CR15  0  -0.170  -3.3370   1.2603   1.5896
 4L7  C3   C   CR5   0  -0.297  -2.2594   1.1592   0.7493
 4L7  C    C   CR5   0  -0.333  -4.2116  -0.1145  -0.0251
 4L7  O    O   O     0  -0.380  -0.7467   2.4529   1.9469
 4L7  N    N   NR15  0  -0.593   0.4768   3.8859  -0.8914
 4L7  C15  C   CR6   0   0.556   5.3203  -2.1259  -0.6608
 4L7  N1   N   NR16  0  -0.660   6.0587  -2.4055   0.4687
 4L7  C16  C   CR16  0   0.143   5.8960  -1.7682   1.6553
 4L7  N2   N   N     0  -0.459   5.0460  -0.8353   1.8743
 4L7  C11  C   CR66  0   0.282   4.2467  -0.4627   0.8154
 4L7  C10  C   CR16  0  -0.402   3.3047   0.5560   1.0128
 4L7  C12  C   CR66  0  -0.129   4.3427  -1.0667  -0.4473
 4L7  C13  C   CR16  0  -0.263   3.5033  -0.6467  -1.4844
 4L7  C14  C   CR16  0  -0.308   2.5889   0.3562  -1.2694
 4L7  C9   C   CR6   0   0.200   2.4785   0.9741  -0.0104
 4L7  C8   C   CR15  0  -0.347   1.4859   2.0798   0.2129
 4L7  S    S   S2    0   0.307  -2.6265   0.1517  -0.6058
 4L7  H2   H   HCR5  0   0.293  -0.0028   0.6918  -0.6040
 4L7  H4   H   HCH2  0   0.231  -0.0333   2.3295  -2.2677
 4L7  H3   H   HCH2  0   0.249  -1.3787   2.9873  -1.3321
 4L7  H6   H   HCH2  0   0.210   2.3327   3.0580  -1.5376
 4L7  H7   H   HCH2  0   0.248   2.4183   4.0478  -0.0757
 4L7  H1   H   HCR5  0   0.287  -3.3241   1.8474   2.4967
 4L7  H5   H   HNR5  0   0.359   0.5018   4.5920  -1.6158
 4L7  H12  H   HNR6  0   0.433   6.7622  -3.1296   0.4052
 4L7  H13  H   HCR6  0   0.300   6.5519  -2.1027   2.4495
 4L7  H9   H   HCR6  0   0.260   3.2399   1.0128   1.9932
 4L7  H10  H   HCR6  0   0.267   3.5780  -1.1141  -2.4573
 4L7  H11  H   HCR6  0   0.261   1.9498   0.6709  -2.0861
 4L7  H8   H   HCR5  0   0.278   1.4993   2.3484   1.2697
 4L7  H    H   HCR5  0   0.297  -5.4051   0.4885   1.6766
 4L7  BR   BR  BR    0   0.047  -5.3839  -1.1940  -0.9729
 4L7  O1   O   O     0  -0.454   5.5016  -2.7270  -1.7045

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
 4L7  BR   C    single    1.854  0.020  1.854
 4L7  C1   C    aromatic  1.365  0.020  1.365
 4L7  C1   C2   aromatic  1.411  0.020  1.411
 4L7  C    S    aromatic  1.709  0.020  1.709
 4L7  C2   C3   aromatic  1.370  0.020  1.370
 4L7  N2   C16  double    1.281  0.020  1.281
 4L7  N2   C11  single    1.378  0.020  1.378
 4L7  C16  N1   single    1.357  0.020  1.357
 4L7  C3   S    aromatic  1.728  0.020  1.728
 4L7  C3   C4   single    1.473  0.020  1.473
 4L7  C10  C11  aromatic  1.401  0.020  1.401
 4L7  C10  C9   aromatic  1.380  0.020  1.380
 4L7  N1   C15  single    1.378  0.020  1.378
 4L7  C11  C12  aromatic  1.403  0.020  1.403
 4L7  C6   C5   single    1.545  0.020  1.545
 4L7  C6   N    single    1.447  0.020  1.447
 4L7  C5   C4   single    1.512  0.020  1.512
 4L7  C5   C8   single    1.548  0.020  1.548
 4L7  C4   O    double    1.212  0.020  1.212
 4L7  N    C7   single    1.450  0.020  1.450
 4L7  C7   C8   single    1.542  0.020  1.542
 4L7  C9   C8   single    1.503  0.020  1.503
 4L7  C9   C14  aromatic  1.407  0.020  1.407
 4L7  C12  C15  single    1.457  0.020  1.457
 4L7  C12  C13  aromatic  1.399  0.020  1.399
 4L7  C15  O1   double    1.218  0.020  1.218
 4L7  C14  C13  aromatic  1.374  0.020  1.374
 4L7  C5   H2   single    0.970  0.020  1.090
 4L7  C6   H4   single    0.970  0.020  1.090
 4L7  C6   H3   single    0.970  0.020  1.090
 4L7  C7   H6   single    0.970  0.020  1.090
 4L7  C7   H7   single    0.970  0.020  1.090
 4L7  C1   H    single    0.930  0.020  1.080
 4L7  C2   H1   single    0.930  0.020  1.080
 4L7  N    H5   single    0.890  0.020  1.040
 4L7  N1   H12  single    0.860  0.020  1.020
 4L7  C16  H13  single    0.930  0.020  1.080
 4L7  C10  H9   single    0.930  0.020  1.080
 4L7  C13  H10  single    0.930  0.020  1.080
 4L7  C14  H11  single    0.930  0.020  1.080
 4L7  C8   H8   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
 4L7  O    C4   C3   119.48  3.000
 4L7  O    C4   C5   123.39  3.000
 4L7  C3   C4   C5   117.08  3.000
 4L7  H2   C5   C8   111.07  3.000
 4L7  H2   C5   C6   110.47  3.000
 4L7  C8   C5   C6   103.91  3.000
 4L7  H2   C5   C4   108.76  3.000
 4L7  C8   C5   C4   113.50  3.000
 4L7  C6   C5   C4   109.04  3.000
 4L7  H3   C6   H4   107.33  3.000
 4L7  H3   C6   N    111.47  3.000
 4L7  H4   C6   N    113.54  3.000
 4L7  H3   C6   C5   113.84  3.000
 4L7  H4   C6   C5   108.58  3.000
 4L7  N    C6   C5   102.15  3.000
 4L7  H7   C7   H6   107.56  3.000
 4L7  H7   C7   C8   111.93  3.000
 4L7  H6   C7   C8   109.78  3.000
 4L7  H7   C7   N    111.69  3.000
 4L7  H6   C7   N    112.77  3.000
 4L7  C8   C7   N    103.15  3.000
 4L7  H    C1   C    124.11  3.000
 4L7  H    C1   C2   124.45  3.000
 4L7  C    C1   C2   111.44  3.000
 4L7  H1   C2   C3   123.05  3.000
 4L7  H1   C2   C1   123.45  3.000
 4L7  C3   C2   C1   113.50  3.000
 4L7  S    C3   C2   110.91  3.000
 4L7  S    C3   C4   123.24  3.000
 4L7  C2   C3   C4   125.85  3.000
 4L7  S    C    C1   112.93  3.000
 4L7  S    C    BR   120.22  3.000
 4L7  C1   C    BR   126.85  3.000
 4L7  H5   N    C7   111.92  3.000
 4L7  H5   N    C6   111.68  3.000
 4L7  C7   N    C6   104.50  3.000
 4L7  C12  C15  N1   112.76  3.000
 4L7  C12  C15  O1   125.75  3.000
 4L7  N1   C15  O1   121.50  3.000
 4L7  H12  N1   C16  118.33  3.000
 4L7  H12  N1   C15  117.80  3.000
 4L7  C16  N1   C15  123.87  3.000
 4L7  H13  C16  N2   120.10  3.000
 4L7  H13  C16  N1   115.07  3.000
 4L7  N2   C16  N1   124.83  3.000
 4L7  C11  N2   C16  116.77  3.000
 4L7  C12  C11  C10  119.06  3.000
 4L7  C12  C11  N2   122.38  3.000
 4L7  C10  C11  N2   118.56  3.000
 4L7  H9   C10  C9   120.49  3.000
 4L7  H9   C10  C11  118.30  3.000
 4L7  C9   C10  C11  121.21  3.000
 4L7  C13  C12  C11  119.80  3.000
 4L7  C13  C12  C15  120.81  3.000
 4L7  C11  C12  C15  119.39  3.000
 4L7  H10  C13  C14  120.13  3.000
 4L7  H10  C13  C12  119.71  3.000
 4L7  C14  C13  C12  120.17  3.000
 4L7  H11  C14  C9   120.04  3.000
 4L7  H11  C14  C13  119.11  3.000
 4L7  C9   C14  C13  120.85  3.000
 4L7  C8   C9   C14  120.53  3.000
 4L7  C14  C9   C10  118.92  3.000
 4L7  C8   C9   C10  120.55  3.000
 4L7  H8   C8   C9   108.49  3.000
 4L7  H8   C8   C7   108.70  3.000
 4L7  C9   C8   C7   112.92  3.000
 4L7  H8   C8   C5   109.12  3.000
 4L7  C9   C8   C5   113.56  3.000
 4L7  C7   C8   C5   103.88  3.000
 4L7  C    S    C3    91.23  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
 4L7  CONST_01  C3   S    C    C1      0.00   0.0  0
 4L7  CONST_02  S    C3   C2   C1      0.00   0.0  0
 4L7  CONST_03  S    C    C1   C2      0.00   0.0  0
 4L7  CONST_04  C    S    C3   C2      0.00   0.0  0
 4L7  CONST_05  C    C1   C2   C3      0.00   0.0  0
 4L7  CONST_06  C14  C9   C10  C11     0.00   0.0  0
 4L7  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 4L7  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 4L7  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 4L7  CONST_10  C9   C10  C11  C12     0.00   0.0  0
 4L7  CONST_11  C9   C14  C13  C12     0.00   0.0  0
 4L7  CONST_12  C8   C9   C10  C11   180.00   0.0  0
 4L7  CONST_13  C8   C9   C14  C13   180.00   0.0  0
 4L7  CONST_14  N2   C16  N1   C15     0.00   0.0  0
 4L7  CONST_15  C11  N2   C16  N1      0.00   0.0  0
 4L7  CONST_16  C12  C15  N1   C16     0.00   0.0  0
 4L7  CONST_17  C1   C2   C3   C4    180.00   0.0  0
 4L7  CONST_18  C    S    C3   C4    180.00   0.0  0
 4L7  CONST_19  C2   C1   C    BR    180.00   0.0  0
 4L7  CONST_20  C3   S    C    BR    180.00   0.0  0
 4L7  CONST_21  C16  N1   C15  O1    180.00   0.0  0
 4L7  CONST_22  H    C1   C2   C3    180.00   0.0  0
 4L7  CONST_23  H1   C2   C1   C     180.00   0.0  0
 4L7  CONST_24  H10  C13  C12  C15     0.00   0.0  0
 4L7  CONST_25  H9   C10  C11  N2      0.00   0.0  0
 4L7  CONST_26  H11  C14  C9   C10   180.00   0.0  0
 4L7  CONST_27  H13  C16  N1   C15   180.00   0.0  0
 4L7  CONST_28  H12  N1   C16  N2    180.00   0.0  0
 4L7  Var_01    C7   N    C6   C5     47.01  30.0  1
 4L7  Var_02    C8   C7   N    C6    -45.22  30.0  1
 4L7  Var_03    C2   C3   C4   C5   -172.85  30.0  2

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
 4L7  chir_01  C5  C6  C4  C8  positiv
 4L7  chir_02  C8  C5  C7  C9  positiv

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
 4L7  plan-1  C4   0.020
 4L7  plan-1  C1   0.020
 4L7  plan-1  C2   0.020
 4L7  plan-1  C3   0.020
 4L7  plan-1  C    0.020
 4L7  plan-1  S    0.020
 4L7  plan-1  H1   0.020
 4L7  plan-1  H    0.020
 4L7  plan-1  BR   0.020
 4L7  plan-2  C15  0.020
 4L7  plan-2  N1   0.020
 4L7  plan-2  C16  0.020
 4L7  plan-2  N2   0.020
 4L7  plan-2  C11  0.020
 4L7  plan-2  C10  0.020
 4L7  plan-2  C12  0.020
 4L7  plan-2  C13  0.020
 4L7  plan-2  C14  0.020
 4L7  plan-2  C9   0.020
 4L7  plan-2  C8   0.020
 4L7  plan-2  H12  0.020
 4L7  plan-2  H13  0.020
 4L7  plan-2  H9   0.020
 4L7  plan-2  H10  0.020
 4L7  plan-2  H11  0.020
 4L7  plan-2  O1   0.020
 4L7  plan-3  C4   0.020
 4L7  plan-3  C5   0.020
 4L7  plan-3  C3   0.020
 4L7  plan-3  O    0.020

