# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:58:48 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3
#
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
 B2  B2  (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine  ligand  27  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B2
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
 B2  C1    C  CR16  0  -0.352  -1.2682  -2.1516   0.7272
 B2  C2    C  CR16  0  -0.236  -2.2132  -2.4500  -0.2336
 B2  C3    C  CR16  0  -0.440  -2.7489  -1.4599  -1.0522
 B2  C4    C  CR6   0   0.547  -2.3380  -0.1612  -0.8495
 B2  C4A   C  CR66  0  -0.294  -1.4099   0.2052   0.1211
 B2  C5    C  CR6   0   0.459  -1.0185   1.5775   0.4972
 B2  N6    N  N     0  -0.441   0.0260   1.8226   1.2055
 B2  C7    C  CR16  0  -0.058   0.8813   0.7074   1.4892
 B2  N8    N  NR16  0  -0.687   0.1042  -0.4737   1.8028
 B2  C8A   C  CR66  0   0.395  -0.8412  -0.8308   0.8919
 B2  C9    C  CR5   0  -0.162   1.8453   0.4719   0.3406
 B2  C10   C  CR15  0  -0.228   2.1478   1.2927  -0.7035
 B2  C11   C  CR15  0  -0.182   3.1423   0.7526  -1.5671
 B2  C12   C  CR15  0  -0.468   3.5801  -0.4694  -1.1621
 B2  S13   S  S2    0   0.196   2.7854  -0.9734   0.2720
 B2  N14   N  NH2   0  -0.823  -1.7984   2.6176   0.1037
 B2  F15   F  F     0  -0.309  -2.8652   0.7872  -1.6391
 B2  H1    H  HCR6  0   0.269  -0.8372  -2.9330   1.3399
 B2  H2    H  HCR6  0   0.273  -2.5295  -3.4759  -0.3679
 B2  H3    H  HCR6  0   0.277  -3.4657  -1.6921  -1.8279
 B2  H7    H  HCR6  0   0.277   1.4647   0.9398   2.3836
 B2  HN8   H  HNR6  0   0.392   0.5482  -1.2064   2.3337
 B2  H10   H  HCR5  0   0.260   1.6776   2.2535  -0.8550
 B2  H11   H  HCR5  0   0.265   3.5093   1.2530  -2.4520
 B2  H12   H  HCR5  0   0.294   4.3150  -1.1052  -1.6310
 B2  H141  H  HNH2  0   0.384  -1.5804   3.5001   0.5388
 B2  H142  H  HNH2  0   0.393  -2.7789   2.4707  -0.0604

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
 B2  C1   C2    aromatic  1.380  0.020  1.380
 B2  C1   C8A   aromatic  1.398  0.020  1.398
 B2  C1   H1    single    0.930  0.020  1.080
 B2  C2   C3    aromatic  1.392  0.020  1.392
 B2  C2   H2    single    0.930  0.020  1.080
 B2  C3   C4    aromatic  1.377  0.020  1.377
 B2  C3   H3    single    0.930  0.020  1.080
 B2  C4   C4A   aromatic  1.392  0.020  1.392
 B2  C4   F15   single    1.342  0.020  1.342
 B2  C4A  C5    single    1.476  0.020  1.476
 B2  C4A  C8A   aromatic  1.411  0.020  1.411
 B2  C5   N6    double    1.286  0.020  1.286
 B2  C5   N14   single    1.358  0.020  1.358
 B2  N6   C7    single    1.434  0.020  1.434
 B2  C7   N8    single    1.448  0.020  1.448
 B2  C7   C9    single    1.518  0.020  1.518
 B2  C7   H7    single    0.970  0.020  1.090
 B2  N8   C8A   single    1.361  0.020  1.361
 B2  N8   HN8   single    0.890  0.020  1.040
 B2  C9   C10   aromatic  1.362  0.020  1.362
 B2  C9   S13   aromatic  1.725  0.020  1.725
 B2  C10  C11   aromatic  1.424  0.020  1.424
 B2  C10  H10   single    0.930  0.020  1.080
 B2  C11  C12   aromatic  1.360  0.020  1.360
 B2  C11  H11   single    0.930  0.020  1.080
 B2  C12  S13   aromatic  1.715  0.020  1.715
 B2  C12  H12   single    0.930  0.020  1.080
 B2  N14  H141  single    0.890  0.020  1.040
 B2  N14  H142  single    0.890  0.020  1.040

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
 B2  H1    C1   C8A   119.59  3.000
 B2  H1    C1   C2    120.69  3.000
 B2  C8A   C1   C2    119.70  3.000
 B2  H2    C2   C3    119.27  3.000
 B2  H2    C2   C1    119.45  3.000
 B2  C3    C2   C1    121.27  3.000
 B2  H3    C3   C4    120.39  3.000
 B2  H3    C3   C2    121.61  3.000
 B2  C4    C3   C2    117.99  3.000
 B2  F15   C4   C4A   119.09  3.000
 B2  F15   C4   C3    117.55  3.000
 B2  C4A   C4   C3    123.36  3.000
 B2  C8A   C4A  C5    115.90  3.000
 B2  C8A   C4A  C4    117.15  3.000
 B2  C5    C4A  C4    126.82  3.000
 B2  N14   C5   N6    118.69  3.000
 B2  N14   C5   C4A   119.08  3.000
 B2  N6    C5   C4A   122.22  3.000
 B2  C7    N6   C5    116.45  3.000
 B2  H7    C7   C9    108.26  3.000
 B2  H7    C7   N8    106.42  3.000
 B2  C9    C7   N8    112.22  3.000
 B2  H7    C7   N6    108.36  3.000
 B2  C9    C7   N6    110.48  3.000
 B2  N8    C7   N6    110.92  3.000
 B2  HN8   N8   C8A   117.90  3.000
 B2  HN8   N8   C7    118.07  3.000
 B2  C8A   N8   C7    116.23  3.000
 B2  N8    C8A  C4A   116.94  3.000
 B2  N8    C8A  C1    122.63  3.000
 B2  C4A   C8A  C1    120.42  3.000
 B2  S13   C9   C10   110.69  3.000
 B2  S13   C9   C7    120.40  3.000
 B2  C10   C9   C7    128.87  3.000
 B2  H10   C10  C11   123.81  3.000
 B2  H10   C10  C9    123.14  3.000
 B2  C11   C10  C9    113.04  3.000
 B2  H11   C11  C12   123.41  3.000
 B2  H11   C11  C10   123.93  3.000
 B2  C12   C11  C10   112.66  3.000
 B2  H12   C12  S13   120.38  3.000
 B2  H12   C12  C11   128.27  3.000
 B2  S13   C12  C11   111.34  3.000
 B2  C12   S13  C9     92.27  3.000
 B2  H142  N14  H141  114.18  3.000
 B2  H142  N14  C5    119.71  3.000
 B2  H141  N14  C5    114.92  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
 B2  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 B2  CONST_02  C4    C4A  C8A  C1      0.00   0.0  0
 B2  CONST_03  C4A   C8A  C1   C2      0.00   0.0  0
 B2  CONST_04  C4A   C4   C3   C2      0.00   0.0  0
 B2  CONST_05  C8A   C1   C2   C3      0.00   0.0  0
 B2  CONST_06  C8A   C4A  C4   C3      0.00   0.0  0
 B2  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 B2  CONST_08  C11   C12  S13  C9      0.00   0.0  0
 B2  CONST_09  C12   S13  C9   C10     0.00   0.0  0
 B2  CONST_10  S13   C12  C11  C10     0.00   0.0  0
 B2  CONST_11  S13   C9   C10  C11     0.00   0.0  0
 B2  CONST_12  C11   C10  C9   C7    180.00   0.0  0
 B2  CONST_13  C12   S13  C9   C7    180.00   0.0  0
 B2  CONST_14  C7    N6   C5   C4A     0.00   0.0  0
 B2  CONST_15  F15   C4   C3   C2    180.00   0.0  0
 B2  CONST_16  F15   C4   C4A  C5      0.00   0.0  0
 B2  CONST_17  F15   C4   C4A  C8A   180.00   0.0  0
 B2  CONST_18  N14   C5   N6   C7    180.00   0.0  0
 B2  CONST_19  H3    C3   C2   C1    180.00   0.0  0
 B2  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 B2  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 B2  CONST_22  H10   C10  C9   C7      0.00   0.0  0
 B2  CONST_23  H11   C11  C10  C9    180.00   0.0  0
 B2  CONST_24  H12   C12  S13  C9    180.00   0.0  0
 B2  CONST_25  H141  N14  C5   C4A   180.00   0.0  0
 B2  Var_01    C7    N8   C8A  C1    152.60  30.0  1
 B2  Var_02    N6    C5   C4A  C4   -165.79  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
 B2  chir_01  C7  N6  N8  C9  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
 B2  plan-1  C7    0.020
 B2  plan-1  C9    0.020
 B2  plan-1  C10   0.020
 B2  plan-1  C11   0.020
 B2  plan-1  C12   0.020
 B2  plan-1  S13   0.020
 B2  plan-1  H10   0.020
 B2  plan-1  H11   0.020
 B2  plan-1  H12   0.020
 B2  plan-2  C1    0.020
 B2  plan-2  C2    0.020
 B2  plan-2  C3    0.020
 B2  plan-2  C4    0.020
 B2  plan-2  C4A   0.020
 B2  plan-2  C5    0.020
 B2  plan-2  N8    0.020
 B2  plan-2  C8A   0.020
 B2  plan-2  F15   0.020
 B2  plan-2  H1    0.020
 B2  plan-2  H2    0.020
 B2  plan-2  H3    0.020
 B2  plan-3  C4A   0.020
 B2  plan-3  C5    0.020
 B2  plan-3  N6    0.020
 B2  plan-3  C7    0.020
 B2  plan-3  N14   0.020
 B2  plan-3  H141  0.020
 B2  plan-3  H142  0.020

