# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 12:21:50 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N
#
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
 BHB  BHB  2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)quinazolin-4(3H)-one  ligand  39  20  .  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_BHB
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
 BHB  N4    N  NH2   0  -0.865  -3.7950  -0.2860  -2.9703
 BHB  C6    C  CR6   0   0.310  -2.4899  -0.0664  -2.5644
 BHB  C1    C  CR16  0  -0.342  -2.2205   0.3874  -1.2595
 BHB  C2    C  CR6   0   0.035  -0.9376   0.5778  -0.7916
 BHB  C3    C  CR66  0   0.222   0.1627   0.3003  -1.6318
 BHB  N3    N  N     0  -0.504   1.4311   0.4885  -1.1529
 BHB  C8    C  CR6   0   0.646   2.4182   0.2438  -1.9495
 BHB  N2    N  NH2   0  -0.837   3.6928   0.4606  -1.5618
 BHB  N1    N  NR16  0  -0.716   2.2452  -0.2014  -3.2341
 BHB  C7    C  CR6   0   0.547   1.0192  -0.4304  -3.8133
 BHB  O1    O  OC    0  -0.463   0.9371  -0.8298  -4.9630
 BHB  C41   C  CR66  0  -0.103  -0.1070  -0.1512  -2.9317
 BHB  C5    C  CR16  0  -0.378  -1.4126  -0.3310  -3.3934
 BHB  C9    C  CH2   0  -0.607  -0.7125   1.0484   0.6103
 BHB  S1    S  S2    0  -0.025  -0.4841  -0.4037   1.6869
 BHB  C16   C  CH2   0  -0.562  -0.1940   0.4395   3.2691
 BHB  C17   C  CH2   0  -0.259  -0.0984  -0.5979   4.3795
 BHB  N18   N  NT    0  -0.405   0.0375   0.0103   5.6899
 BHB  C20   C  CH3   0  -0.520  -0.2166  -0.9564   6.7371
 BHB  C19   C  CH3   0  -0.528   1.3298   0.6360   5.8818
 BHB  HN41  H  HNH2  0   0.377  -3.9342  -0.2712  -3.9686
 BHB  HN42  H  HNH2  0   0.377  -4.4860   0.2814  -2.5050
 BHB  H1    H  HCR6  0   0.261  -3.0543   0.5998  -0.5980
 BHB  HN21  H  HNH2  0   0.404   3.8441   0.5903  -0.5755
 BHB  HN22  H  HNH2  0   0.406   4.4501   0.0221  -2.0585
 BHB  HN1   H  HNR6  0   0.423   3.0582  -0.3699  -3.8133
 BHB  H5    H  HCR6  0   0.261  -1.5770  -0.6767  -4.4068
 BHB  H91   H  HCH2  0   0.279  -1.5707   1.6174   0.9692
 BHB  H92   H  HCH2  0   0.279   0.1760   1.6758   0.6734
 BHB  H161  H  HCH2  0   0.260  -1.0233   1.1206   3.4707
 BHB  H162  H  HCH2  0   0.264   0.7194   1.0310   3.1884
 BHB  H171  H  HCH2  0   0.200   0.7269  -1.2994   4.1657
 BHB  H172  H  HCH2  0   0.239  -1.0180  -1.1887   4.3769
 BHB  H201  H  HCH3  0   0.233  -0.1803  -0.4670   7.7114
 BHB  H202  H  HCH3  0   0.234  -1.2108  -1.3896   6.6192
 BHB  H203  H  HCH3  0   0.192   0.5107  -1.7836   6.7529
 BHB  H191  H  HCH3  0   0.236   1.4996   1.4210   5.1457
 BHB  H192  H  HCH3  0   0.236   1.3702   1.1020   6.8672
 BHB  H193  H  HCH3  0   0.193   2.1667  -0.0771   5.8128

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
 BHB  N4   C6    single    1.384  0.020  1.384
 BHB  N4   HN41  single    0.890  0.020  1.040
 BHB  N4   HN42  single    0.890  0.020  1.040
 BHB  C6   C1    aromatic  1.408  0.020  1.408
 BHB  C6   C5    aromatic  1.385  0.020  1.385
 BHB  C1   C2    aromatic  1.379  0.020  1.379
 BHB  C1   H1    single    0.930  0.020  1.080
 BHB  C2   C3    aromatic  1.412  0.020  1.412
 BHB  C2   C9    single    1.496  0.020  1.496
 BHB  C3   N3    aromatic  1.369  0.020  1.369
 BHB  C3   C41   aromatic  1.402  0.020  1.402
 BHB  N3   C8    aromatic  1.292  0.020  1.292
 BHB  C8   N2    single    1.350  0.020  1.350
 BHB  C8   N1    aromatic  1.371  0.020  1.371
 BHB  N2   HN21  single    0.890  0.020  1.040
 BHB  N2   HN22  single    0.890  0.020  1.040
 BHB  N1   C7    aromatic  1.375  0.020  1.375
 BHB  N1   HN1   single    0.860  0.020  1.020
 BHB  C7   O1    double    1.220  0.020  1.220
 BHB  C7   C41   aromatic  1.457  0.020  1.457
 BHB  C41  C5    aromatic  1.396  0.020  1.396
 BHB  C5   H5    single    0.930  0.020  1.080
 BHB  C9   S1    single    1.822  0.020  1.822
 BHB  C9   H91   single    0.970  0.020  1.090
 BHB  C9   H92   single    0.970  0.020  1.090
 BHB  S1   C16   single    1.816  0.020  1.816
 BHB  C16  C17   single    1.523  0.020  1.523
 BHB  C16  H161  single    0.970  0.020  1.090
 BHB  C16  H162  single    0.970  0.020  1.090
 BHB  C17  N18   single    1.451  0.020  1.451
 BHB  C17  H171  single    0.970  0.020  1.090
 BHB  C17  H172  single    0.970  0.020  1.090
 BHB  N18  C20   single    1.448  0.020  1.448
 BHB  N18  C19   single    1.449  0.020  1.449
 BHB  C20  H201  single    0.970  0.020  1.090
 BHB  C20  H202  single    0.970  0.020  1.090
 BHB  C20  H203  single    0.970  0.020  1.090
 BHB  C19  H191  single    0.970  0.020  1.090
 BHB  C19  H192  single    0.970  0.020  1.090
 BHB  C19  H193  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
 BHB  HN42  N4   HN41  110.75  3.000
 BHB  HN42  N4   C6    114.93  3.000
 BHB  HN41  N4   C6    114.72  3.000
 BHB  C5    C6   C1    117.88  3.000
 BHB  C5    C6   N4    121.84  3.000
 BHB  C1    C6   N4    120.23  3.000
 BHB  H1    C1   C2    118.75  3.000
 BHB  H1    C1   C6    118.75  3.000
 BHB  C2    C1   C6    122.50  3.000
 BHB  C9    C2   C3    120.15  3.000
 BHB  C9    C2   C1    120.11  3.000
 BHB  C3    C2   C1    119.73  3.000
 BHB  C41   C3   N3    123.15  3.000
 BHB  C41   C3   C2    117.71  3.000
 BHB  N3    C3   C2    119.14  3.000
 BHB  C8    N3   C3    117.80  3.000
 BHB  N1    C8   N2    116.14  3.000
 BHB  N1    C8   N3    122.89  3.000
 BHB  N2    C8   N3    120.93  3.000
 BHB  HN22  N2   HN21  115.27  3.000
 BHB  HN22  N2   C8    119.93  3.000
 BHB  HN21  N2   C8    116.37  3.000
 BHB  HN1   N1   C7    116.57  3.000
 BHB  HN1   N1   C8    119.27  3.000
 BHB  C7    N1   C8    124.16  3.000
 BHB  C41   C7   O1    125.52  3.000
 BHB  C41   C7   N1    113.72  3.000
 BHB  O1    C7   N1    120.76  3.000
 BHB  C5    C41  C7    119.86  3.000
 BHB  C5    C41  C3    121.86  3.000
 BHB  C7    C41  C3    118.28  3.000
 BHB  H5    C5   C41   119.49  3.000
 BHB  H5    C5   C6    120.19  3.000
 BHB  C41   C5   C6    120.32  3.000
 BHB  H92   C9   H91   108.80  3.000
 BHB  H92   C9   S1    108.81  3.000
 BHB  H91   C9   S1    108.67  3.000
 BHB  H92   C9   C2    110.99  3.000
 BHB  H91   C9   C2    110.74  3.000
 BHB  S1    C9   C2    108.78  3.000
 BHB  C16   S1   C9     99.48  3.000
 BHB  H162  C16  H161  108.14  3.000
 BHB  H162  C16  C17   111.76  3.000
 BHB  H161  C16  C17   109.76  3.000
 BHB  H162  C16  S1    108.72  3.000
 BHB  H161  C16  S1    109.21  3.000
 BHB  C17   C16  S1    109.21  3.000
 BHB  H172  C17  H171  106.56  3.000
 BHB  H172  C17  N18   107.90  3.000
 BHB  H171  C17  N18   111.79  3.000
 BHB  H172  C17  C16   108.29  3.000
 BHB  H171  C17  C16   109.80  3.000
 BHB  N18   C17  C16   112.26  3.000
 BHB  C19   N18  C20   110.44  3.000
 BHB  C19   N18  C17   112.59  3.000
 BHB  C20   N18  C17   110.91  3.000
 BHB  H203  C20  H202  107.77  3.000
 BHB  H203  C20  H201  107.59  3.000
 BHB  H202  C20  H201  107.76  3.000
 BHB  H203  C20  N18   113.33  3.000
 BHB  H202  C20  N18   110.30  3.000
 BHB  H201  C20  N18   109.91  3.000
 BHB  H193  C19  H192  107.75  3.000
 BHB  H193  C19  H191  107.80  3.000
 BHB  H192  C19  H191  107.26  3.000
 BHB  H193  C19  N18   112.95  3.000
 BHB  H192  C19  N18   109.71  3.000
 BHB  H191  C19  N18   111.15  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
 BHB  CONST_01  C3    C2   C1   C6      0.00   0.0  0
 BHB  CONST_02  C3    C41  C5   C6      0.00   0.0  0
 BHB  CONST_03  C7    C41  C5   C6    180.00   0.0  0
 BHB  CONST_04  C41   C5   C6   C1      0.00   0.0  0
 BHB  CONST_05  N3    C3   C2   C1    180.00   0.0  0
 BHB  CONST_06  C41   C3   C2   C1      0.00   0.0  0
 BHB  CONST_07  C5    C6   C1   C2      0.00   0.0  0
 BHB  CONST_08  C8    N3   C3   C2    180.00   0.0  0
 BHB  CONST_09  C7    C41  C3   C2    180.00   0.0  0
 BHB  CONST_10  C5    C41  C3   C2      0.00   0.0  0
 BHB  CONST_11  N1    C8   N3   C3      0.00   0.0  0
 BHB  CONST_12  N1    C7   C41  C3      0.00   0.0  0
 BHB  CONST_13  C7    C41  C3   N3      0.00   0.0  0
 BHB  CONST_14  C5    C41  C3   N3    180.00   0.0  0
 BHB  CONST_15  C7    N1   C8   N3      0.00   0.0  0
 BHB  CONST_16  C41   C3   N3   C8      0.00   0.0  0
 BHB  CONST_17  C41   C7   N1   C8      0.00   0.0  0
 BHB  CONST_18  C5    C41  C7   N1    180.00   0.0  0
 BHB  CONST_19  C2    C1   C6   N4    180.00   0.0  0
 BHB  CONST_20  C41   C5   C6   N4    180.00   0.0  0
 BHB  CONST_21  C9    C2   C1   C6    180.00   0.0  0
 BHB  CONST_22  N2    C8   N3   C3    180.00   0.0  0
 BHB  CONST_23  O1    C7   C41  C3    180.00   0.0  0
 BHB  CONST_24  C9    C2   C3   N3      0.00   0.0  0
 BHB  CONST_25  O1    C7   N1   C8    180.00   0.0  0
 BHB  CONST_26  C7    N1   C8   N2    180.00   0.0  0
 BHB  CONST_27  C5    C41  C7   O1      0.00   0.0  0
 BHB  CONST_28  C9    C2   C3   C41   180.00   0.0  0
 BHB  CONST_29  H5    C5   C6   C1    180.00   0.0  0
 BHB  CONST_30  H1    C1   C2   C3    180.00   0.0  0
 BHB  CONST_31  HN1   N1   C8   N3    180.00   0.0  0
 BHB  Var_01    S1    C9   C2   C1     93.19  30.0  2
 BHB  Var_02    C17   C16  S1   C9    174.79  30.0  3
 BHB  Var_03    N18   C17  C16  S1   -175.85  30.0  3
 BHB  Var_04    C20   N18  C17  C16   165.32  30.0  3
 BHB  Var_05    H201  C20  N18  C17  -175.99  30.0  3
 BHB  Var_06    H191  C19  N18  C17    59.88  30.0  3

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
 BHB  plan-1  N4    0.020
 BHB  plan-1  C6    0.020
 BHB  plan-1  C1    0.020
 BHB  plan-1  C2    0.020
 BHB  plan-1  C3    0.020
 BHB  plan-1  N3    0.020
 BHB  plan-1  C8    0.020
 BHB  plan-1  N2    0.020
 BHB  plan-1  N1    0.020
 BHB  plan-1  C7    0.020
 BHB  plan-1  O1    0.020
 BHB  plan-1  C41   0.020
 BHB  plan-1  C5    0.020
 BHB  plan-1  C9    0.020
 BHB  plan-1  H1    0.020
 BHB  plan-1  HN1   0.020
 BHB  plan-1  H5    0.020
 BHB  plan-2  N4    0.020
 BHB  plan-2  C6    0.020
 BHB  plan-2  HN41  0.020
 BHB  plan-2  HN42  0.020
 BHB  plan-3  C8    0.020
 BHB  plan-3  N2    0.020
 BHB  plan-3  HN21  0.020
 BHB  plan-3  HN22  0.020

