# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:18:49 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
#
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
 EMD  EMD  (6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one  ligand  53  30  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EMD
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
 EMD  S1    S  S2    0   0.075   0.1922  -1.3217   6.6723
 EMD  C2    C  C     0   0.390  -0.3828   0.2014   7.3415
 EMD  O2    O  O     0  -0.441  -0.6327   0.3123   8.5215
 EMD  N3    N  NH1   0  -0.470  -0.5622   1.2136   6.4489
 EMD  N4    N  N     0  -0.232  -0.6640   1.1284   5.0985
 EMD  C5    C  C     0   0.259  -0.0202   0.2276   4.4639
 EMD  C6    C  CH1   0  -0.534   0.9503  -0.7021   5.1384
 EMD  C7    C  CH3   0  -0.624   2.2961  -0.0337   5.3897
 EMD  C8    C  CR6   0   0.084  -0.2096   0.1642   3.0042
 EMD  C9    C  CR16  0  -0.342  -1.3056   0.7777   2.4056
 EMD  C10   C  CR6   0   0.068  -1.5038   0.7701   1.0309
 EMD  C11   C  CR6   0   0.330  -0.5669   0.1244   0.2179
 EMD  C12   C  CR16  0  -0.266   0.5220  -0.5196   0.8082
 EMD  C13   C  CR16  0  -0.337   0.6996  -0.4990   2.1763
 EMD  N14   N  NT    0  -0.581  -0.7622   0.0586  -1.1788
 EMD  C15   C  CH2   0  -0.339  -2.1524   0.1833  -1.6172
 EMD  C16   C  CH2   0  -0.451  -2.7443   1.4622  -1.0519
 EMD  C17   C  CH2   0  -0.489  -2.7444   1.4117   0.4673
 EMD  C18   C  C     0   0.514   0.2958   0.2993  -2.0227
 EMD  O18   O  O     0  -0.452   1.3503   0.7659  -1.6278
 EMD  C19   C  CR6   0  -0.089   0.1365  -0.0773  -3.4526
 EMD  C20   C  CR16  0  -0.411   0.7532   0.7291  -4.4165
 EMD  C21   C  CR6   0   0.329   0.7222   0.3801  -5.7521
 EMD  O21   O  O2    0  -0.463   1.2659   1.0967  -6.7509
 EMD  C22   C  CR6   0   0.320   0.0891  -0.8213  -6.1440
 EMD  O22   O  O2    0  -0.456   0.1157  -1.0852  -7.4570
 EMD  C23   C  CR16  0  -0.376  -0.4971  -1.6275  -5.1812
 EMD  C24   C  CR16  0  -0.273  -0.4776  -1.2552  -3.8407
 EMD  C25   C  CH3   0  -0.439   1.9548   2.2866  -6.4217
 EMD  C26   C  CH3   0  -0.440  -0.5111  -2.2670  -7.9185
 EMD  H3    H  HNH1  0   0.425  -1.0252   2.0322   6.8200
 EMD  H6    H  HCH1  0   0.325   1.0944  -1.6029   4.5433
 EMD  H71   H  HCH3  0   0.260   2.9805  -0.7353   5.8643
 EMD  H72   H  HCH3  0   0.253   2.7398   0.2851   4.4455
 EMD  H73   H  HCH3  0   0.246   2.2049   0.8433   6.0293
 EMD  H9    H  HCR6  0   0.253  -2.0398   1.2760   3.0268
 EMD  H12   H  HCR6  0   0.269   1.2342  -1.0570   0.1988
 EMD  H13   H  HCR6  0   0.255   1.5647  -1.0066   2.5827
 EMD  H151  H  HCH2  0   0.281  -2.1944   0.1983  -2.7011
 EMD  H152  H  HCH2  0   0.256  -2.7149  -0.6904  -1.2786
 EMD  H161  H  HCH2  0   0.242  -2.1591   2.3112  -1.4139
 EMD  H162  H  HCH2  0   0.253  -3.7612   1.5936  -1.4239
 EMD  H171  H  HCH2  0   0.262  -2.8623   2.4147   0.8827
 EMD  H172  H  HCH2  0   0.257  -3.6107   0.8406   0.8138
 EMD  H20   H  HCR6  0   0.286   1.2435   1.6392  -4.0984
 EMD  H23   H  HCR6  0   0.289  -0.9717  -2.5592  -5.4559
 EMD  H24   H  HCR6  0   0.271  -0.9343  -1.9095  -3.1094
 EMD  H251  H  HCH3  0   0.262   2.3224   2.6990  -7.3578
 EMD  H252  H  HCH3  0   0.229   1.2983   3.0213  -5.9480
 EMD  H253  H  HCH3  0   0.230   2.8049   2.0951  -5.7617
 EMD  H261  H  HCH3  0   0.263  -0.3741  -2.2860  -8.9965
 EMD  H262  H  HCH3  0   0.232  -0.0577  -3.1638  -7.4892
 EMD  H263  H  HCH3  0   0.232  -1.5814  -2.2715  -7.6982

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
 EMD  S1   C2    single    1.760  0.020  1.760
 EMD  S1   C6    single    1.820  0.020  1.820
 EMD  C2   O2    double    1.211  0.020  1.211
 EMD  C2   N3    single    1.361  0.020  1.361
 EMD  N3   N4    single    1.357  0.020  1.357
 EMD  N3   H3    single    0.890  0.020  1.040
 EMD  N4   C5    double    1.276  0.020  1.276
 EMD  C5   C6    single    1.504  0.020  1.504
 EMD  C5   C8    single    1.473  0.020  1.473
 EMD  C6   C7    single    1.524  0.020  1.524
 EMD  C6   H6    single    0.970  0.020  1.090
 EMD  C7   H71   single    0.970  0.020  1.090
 EMD  C7   H72   single    0.970  0.020  1.090
 EMD  C7   H73   single    0.970  0.020  1.090
 EMD  C8   C9    aromatic  1.391  0.020  1.391
 EMD  C8   C13   aromatic  1.397  0.020  1.397
 EMD  C9   C10   aromatic  1.389  0.020  1.389
 EMD  C9   H9    single    0.930  0.020  1.080
 EMD  C10  C11   aromatic  1.399  0.020  1.399
 EMD  C10  C17   single    1.506  0.020  1.506
 EMD  C11  C12   aromatic  1.396  0.020  1.396
 EMD  C11  N14   single    1.412  0.020  1.412
 EMD  C12  C13   aromatic  1.380  0.020  1.380
 EMD  C12  H12   single    0.930  0.020  1.080
 EMD  C13  H13   single    0.930  0.020  1.080
 EMD  N14  C15   single    1.463  0.020  1.463
 EMD  N14  C18   single    1.375  0.020  1.375
 EMD  C15  C16   single    1.518  0.020  1.518
 EMD  C15  H151  single    0.970  0.020  1.090
 EMD  C15  H152  single    0.970  0.020  1.090
 EMD  C16  C17   single    1.520  0.020  1.520
 EMD  C16  H161  single    0.970  0.020  1.090
 EMD  C16  H162  single    0.970  0.020  1.090
 EMD  C17  H171  single    0.970  0.020  1.090
 EMD  C17  H172  single    0.970  0.020  1.090
 EMD  C18  O18   double    1.219  0.020  1.219
 EMD  C18  C19   single    1.487  0.020  1.487
 EMD  C19  C20   aromatic  1.400  0.020  1.400
 EMD  C19  C24   aromatic  1.384  0.020  1.384
 EMD  C20  C21   aromatic  1.381  0.020  1.381
 EMD  C20  H20   single    0.930  0.020  1.080
 EMD  C21  O21   single    1.344  0.020  1.344
 EMD  C21  C22   aromatic  1.413  0.020  1.413
 EMD  O21  C25   single    1.414  0.020  1.414
 EMD  C22  O22   single    1.340  0.020  1.340
 EMD  C22  C23   aromatic  1.386  0.020  1.386
 EMD  O22  C26   single    1.415  0.020  1.415
 EMD  C23  C24   aromatic  1.391  0.020  1.391
 EMD  C23  H23   single    0.930  0.020  1.080
 EMD  C24  H24   single    0.930  0.020  1.080
 EMD  C25  H251  single    0.970  0.020  1.090
 EMD  C25  H252  single    0.970  0.020  1.090
 EMD  C25  H253  single    0.970  0.020  1.090
 EMD  C26  H261  single    0.970  0.020  1.090
 EMD  C26  H262  single    0.970  0.020  1.090
 EMD  C26  H263  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
 EMD  C6    S1   C2     99.32  3.000
 EMD  N3    C2   O2    122.92  3.000
 EMD  N3    C2   S1    115.93  3.000
 EMD  O2    C2   S1    121.13  3.000
 EMD  H3    N3   N4    112.44  3.000
 EMD  H3    N3   C2    114.95  3.000
 EMD  N4    N3   C2    128.00  3.000
 EMD  C5    N4   N3    120.09  3.000
 EMD  C8    C5   C6    120.05  3.000
 EMD  C8    C5   N4    117.27  3.000
 EMD  C6    C5   N4    122.61  3.000
 EMD  H6    C6   C7    109.64  3.000
 EMD  H6    C6   C5    110.59  3.000
 EMD  C7    C6   C5    111.89  3.000
 EMD  H6    C6   S1    103.53  3.000
 EMD  C7    C6   S1    112.23  3.000
 EMD  C5    C6   S1    108.65  3.000
 EMD  H73   C7   H72   107.88  3.000
 EMD  H73   C7   H71   108.39  3.000
 EMD  H72   C7   H71   108.05  3.000
 EMD  H73   C7   C6    112.09  3.000
 EMD  H72   C7   C6    110.16  3.000
 EMD  H71   C7   C6    110.15  3.000
 EMD  C13   C8   C9    117.84  3.000
 EMD  C13   C8   C5    121.60  3.000
 EMD  C9    C8   C5    120.57  3.000
 EMD  H9    C9   C10   118.25  3.000
 EMD  H9    C9   C8    119.34  3.000
 EMD  C10   C9   C8    122.40  3.000
 EMD  C17   C10  C11   122.08  3.000
 EMD  C17   C10  C9    119.05  3.000
 EMD  C11   C10  C9    118.83  3.000
 EMD  N14   C11  C12   120.32  3.000
 EMD  N14   C11  C10   120.26  3.000
 EMD  C12   C11  C10   119.32  3.000
 EMD  H12   C12  C13   118.81  3.000
 EMD  H12   C12  C11   120.33  3.000
 EMD  C13   C12  C11   120.86  3.000
 EMD  H13   C13  C12   117.93  3.000
 EMD  H13   C13  C8    121.35  3.000
 EMD  C12   C13  C8    120.72  3.000
 EMD  C18   N14  C15   122.17  3.000
 EMD  C18   N14  C11   119.52  3.000
 EMD  C15   N14  C11   115.09  3.000
 EMD  H152  C15  H151  107.50  3.000
 EMD  H152  C15  C16   110.94  3.000
 EMD  H151  C15  C16   110.19  3.000
 EMD  H152  C15  N14   109.16  3.000
 EMD  H151  C15  N14   109.72  3.000
 EMD  C16   C15  N14   109.31  3.000
 EMD  H162  C16  H161  107.02  3.000
 EMD  H162  C16  C17   110.17  3.000
 EMD  H161  C16  C17   110.91  3.000
 EMD  H162  C16  C15   109.75  3.000
 EMD  H161  C16  C15   108.80  3.000
 EMD  C17   C16  C15   110.13  3.000
 EMD  H172  C17  H171  105.88  3.000
 EMD  H172  C17  C16   109.51  3.000
 EMD  H171  C17  C16   110.47  3.000
 EMD  H172  C17  C10   108.14  3.000
 EMD  H171  C17  C10   109.75  3.000
 EMD  C16   C17  C10   112.83  3.000
 EMD  C19   C18  O18   120.08  3.000
 EMD  C19   C18  N14   117.61  3.000
 EMD  O18   C18  N14   122.28  3.000
 EMD  C24   C19  C20   119.52  3.000
 EMD  C24   C19  C18   122.19  3.000
 EMD  C20   C19  C18   117.96  3.000
 EMD  H20   C20  C21   120.48  3.000
 EMD  H20   C20  C19   118.81  3.000
 EMD  C21   C20  C19   120.70  3.000
 EMD  C22   C21  O21   115.36  3.000
 EMD  C22   C21  C20   119.54  3.000
 EMD  O21   C21  C20   125.10  3.000
 EMD  C25   O21  C21   118.21  3.000
 EMD  C23   C22  O22   125.08  3.000
 EMD  C23   C22  C21   119.43  3.000
 EMD  O22   C22  C21   115.49  3.000
 EMD  C26   O22  C22   118.39  3.000
 EMD  H23   C23  C24   118.79  3.000
 EMD  H23   C23  C22   120.70  3.000
 EMD  C24   C23  C22   120.51  3.000
 EMD  H24   C24  C23   118.90  3.000
 EMD  H24   C24  C19   120.82  3.000
 EMD  C23   C24  C19   120.27  3.000
 EMD  H253  C25  H252  108.85  3.000
 EMD  H253  C25  H251  108.87  3.000
 EMD  H252  C25  H251  108.75  3.000
 EMD  H253  C25  O21   111.84  3.000
 EMD  H252  C25  O21   111.96  3.000
 EMD  H251  C25  O21   106.47  3.000
 EMD  H263  C26  H262  108.89  3.000
 EMD  H263  C26  H261  108.86  3.000
 EMD  H262  C26  H261  108.85  3.000
 EMD  H263  C26  O22   111.81  3.000
 EMD  H262  C26  O22   111.93  3.000
 EMD  H261  C26  O22   106.40  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
 EMD  CONST_01  C11   C10  C9   C8     0.00   0.0  0
 EMD  CONST_02  C11   C12  C13  C8     0.00   0.0  0
 EMD  CONST_03  C12   C13  C8   C9     0.00   0.0  0
 EMD  CONST_04  C12   C11  C10  C9     0.00   0.0  0
 EMD  CONST_05  C13   C8   C9   C10    0.00   0.0  0
 EMD  CONST_06  C13   C12  C11  C10    0.00   0.0  0
 EMD  CONST_07  C22   C21  C20  C19    0.00   0.0  0
 EMD  CONST_08  C22   C23  C24  C19    0.00   0.0  0
 EMD  CONST_09  C23   C24  C19  C20    0.00   0.0  0
 EMD  CONST_10  C23   C22  C21  C20    0.00   0.0  0
 EMD  CONST_11  C24   C19  C20  C21    0.00   0.0  0
 EMD  CONST_12  C24   C23  C22  C21    0.00   0.0  0
 EMD  CONST_13  C10   C9   C8   C5   180.00   0.0  0
 EMD  CONST_14  C12   C13  C8   C5   180.00   0.0  0
 EMD  CONST_15  C21   C20  C19  C18  180.00   0.0  0
 EMD  CONST_16  C23   C24  C19  C18  180.00   0.0  0
 EMD  CONST_17  O21   C21  C20  C19  180.00   0.0  0
 EMD  CONST_18  O22   C22  C21  C20  180.00   0.0  0
 EMD  CONST_19  C23   C22  C21  O21  180.00   0.0  0
 EMD  CONST_20  C24   C23  C22  O22  180.00   0.0  0
 EMD  CONST_21  C19   C18  N14  C11  180.00   0.0  0
 EMD  CONST_23  H9    C9   C8   C5     0.00   0.0  0
 EMD  CONST_24  H13   C13  C8   C5     0.00   0.0  0
 EMD  CONST_25  H12   C12  C13  C8   180.00   0.0  0
 EMD  CONST_26  H23   C23  C24  C19  180.00   0.0  0
 EMD  CONST_27  H24   C24  C19  C20  180.00   0.0  0
 EMD  CONST_28  H20   C20  C21  C22  180.00   0.0  0
 EMD  CONST_29  O18   C18  N14  C11    0.00   0.0  0
 EMD  Var_01    N4    N3   C2   S1    17.11  30.0  1
 EMD  Var_02    C6    C5   N4   N3    -4.87  30.0  1
 EMD  Var_03    C9    C8   C5   N4   -18.04  30.0  2
 EMD  Var_04    C16   C17  C10  C9   173.54  30.0  1
 EMD  Var_05    C15   N14  C11  C10  -23.86  30.0  1
 EMD  Var_06    C15   C16  C17  C10   38.82  30.0  1
 EMD  Var_07    C16   C15  N14  C11   54.71  30.0  1
 EMD  Var_08    C17   C16  C15  N14  -62.00  30.0  1
 EMD  Var_09    C20   C19  C18  N14  145.54  30.0  2
 EMD  Var_10    H251  C25  O21  C21  179.26  30.0  3
 EMD  Var_11    H261  C26  O22  C22  179.98  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
 EMD  chir_01  C6  S1  C5  C7  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
 EMD  plan-1  C18  0.020
 EMD  plan-1  C19  0.020
 EMD  plan-1  C20  0.020
 EMD  plan-1  C21  0.020
 EMD  plan-1  O21  0.020
 EMD  plan-1  C22  0.020
 EMD  plan-1  O22  0.020
 EMD  plan-1  C23  0.020
 EMD  plan-1  C24  0.020
 EMD  plan-1  H20  0.020
 EMD  plan-1  H23  0.020
 EMD  plan-1  H24  0.020
 EMD  plan-2  C5   0.020
 EMD  plan-2  C8   0.020
 EMD  plan-2  C9   0.020
 EMD  plan-2  C10  0.020
 EMD  plan-2  C11  0.020
 EMD  plan-2  C12  0.020
 EMD  plan-2  C13  0.020
 EMD  plan-2  N14  0.020
 EMD  plan-2  C17  0.020
 EMD  plan-2  H9   0.020
 EMD  plan-2  H12  0.020
 EMD  plan-2  H13  0.020
 EMD  plan-3  C11  0.020
 EMD  plan-3  N14  0.020
 EMD  plan-3  C15  0.020
 EMD  plan-3  C18  0.020
 EMD  plan-3  O18  0.020
 EMD  plan-3  C19  0.020
 EMD  plan-4  C2   0.020
 EMD  plan-4  N3   0.020
 EMD  plan-4  N4   0.020
 EMD  plan-4  H3   0.020
 EMD  plan-5  S1   0.020
 EMD  plan-5  C2   0.020
 EMD  plan-5  O2   0.020
 EMD  plan-5  N3   0.020

