# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:07:59 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
#
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
 41A  41A  5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one  ligand  36  18  .  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_41A
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
 41A  C01   C  CH3   0  -0.643   4.6911  -1.7285   0.1854
 41A  C02   C  CT    0  -0.142   3.4844  -0.8942  -0.2367
 41A  C03   C  CH3   0  -0.636   3.3358  -0.9706  -1.7587
 41A  C04   C  CH2   0  -0.488   2.2263  -1.4490   0.4493
 41A  C05   C  CR5   0   0.416   1.0675  -0.5226   0.3196
 41A  C06   C  CR5   0  -0.412   1.2503   0.8200   0.1185
 41A  C07   C  C     0   0.375   2.5182   1.4759  -0.0071
 41A  C08   C  CH2   0  -0.545   3.7082   0.5635   0.1966
 41A  O09   O  O     0  -0.441   2.6314   2.6747  -0.2183
 41A  S10   S  S2    0   0.181  -0.2910   1.6187   0.0260
 41A  C11   C  CR5   0   0.362  -1.0474   0.0603   0.2666
 41A  N12   N  NT    0  -0.490  -2.3728  -0.0779   0.2888
 41A  C13   C  CH2   0  -0.334  -3.2919   1.0438   0.2427
 41A  C14   C  CH2   0  -0.183  -4.4840   0.6896  -0.6306
 41A  O15   O  O2    0  -0.479  -5.0993  -0.5055  -0.2126
 41A  C16   C  CH2   0  -0.189  -4.1944  -1.5852  -0.2639
 41A  C17   C  CH2   0  -0.325  -2.9924  -1.3500   0.6315
 41A  N18   N  N     0  -0.490  -0.2079  -0.9455   0.4083
 41A  H01   H  HCH3  0   0.233   5.6046  -1.3632  -0.2877
 41A  H01A  H  HCH3  0   0.228   4.8379  -1.6951   1.2668
 41A  H01B  H  HCH3  0   0.233   4.5633  -2.7739  -0.1028
 41A  H03   H  HCH3  0   0.232   3.1919  -2.0034  -2.0820
 41A  H03A  H  HCH3  0   0.232   2.4892  -0.3897  -2.1281
 41A  H03B  H  HCH3  0   0.232   4.2341  -0.5937  -2.2519
 41A  H04   H  HCH2  0   0.262   1.9657  -2.4284   0.0413
 41A  H04A  H  HCH2  0   0.270   2.4243  -1.6020   1.5171
 41A  H08   H  HCH2  0   0.273   3.9452   0.5914   1.2680
 41A  H08A  H  HCH2  0   0.262   4.5715   0.9865  -0.3228
 41A  H13   H  HCH2  0   0.263  -3.6174   1.2960   1.2573
 41A  H13A  H  HCH2  0   0.275  -2.8092   1.9248  -0.1811
 41A  H14   H  HCH2  0   0.254  -5.2264   1.4852  -0.5683
 41A  H14A  H  HCH2  0   0.216  -4.1528   0.6119  -1.6750
 41A  H16   H  HCH2  0   0.251  -4.7250  -2.4775   0.0698
 41A  H16A  H  HCH2  0   0.215  -3.8543  -1.7578  -1.2940
 41A  H17   H  HCH2  0   0.282  -2.2711  -2.1529   0.5039
 41A  H17A  H  HCH2  0   0.254  -3.2977  -1.3305   1.6833

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
 41A  C01  C02   single    1.527  0.020  1.527
 41A  C02  C03   single    1.531  0.020  1.531
 41A  C02  C04   single    1.537  0.020  1.537
 41A  C02  C08   single    1.537  0.020  1.537
 41A  C04  C05   single    1.489  0.020  1.489
 41A  C05  C06   aromatic  1.370  0.020  1.370
 41A  C05  N18   aromatic  1.347  0.020  1.347
 41A  C06  C07   single    1.433  0.020  1.433
 41A  C06  S10   aromatic  1.738  0.020  1.738
 41A  C07  C08   single    1.513  0.020  1.513
 41A  C07  O09   double    1.222  0.020  1.222
 41A  S10  C11   aromatic  1.749  0.020  1.749
 41A  C11  N12   single    1.333  0.020  1.333
 41A  C11  N18   aromatic  1.318  0.020  1.318
 41A  N12  C13   single    1.451  0.020  1.451
 41A  N12  C17   single    1.456  0.020  1.456
 41A  C13  C14   single    1.520  0.020  1.520
 41A  C14  O15   single    1.408  0.020  1.408
 41A  O15  C16   single    1.410  0.020  1.410
 41A  C16  C17   single    1.517  0.020  1.517
 41A  C01  H01   single    0.970  0.020  1.090
 41A  C01  H01A  single    0.970  0.020  1.090
 41A  C01  H01B  single    0.970  0.020  1.090
 41A  C03  H03   single    0.970  0.020  1.090
 41A  C03  H03A  single    0.970  0.020  1.090
 41A  C03  H03B  single    0.970  0.020  1.090
 41A  C04  H04   single    0.970  0.020  1.090
 41A  C04  H04A  single    0.970  0.020  1.090
 41A  C08  H08   single    0.970  0.020  1.090
 41A  C08  H08A  single    0.970  0.020  1.090
 41A  C13  H13   single    0.970  0.020  1.090
 41A  C13  H13A  single    0.970  0.020  1.090
 41A  C14  H14   single    0.970  0.020  1.090
 41A  C14  H14A  single    0.970  0.020  1.090
 41A  C16  H16   single    0.970  0.020  1.090
 41A  C16  H16A  single    0.970  0.020  1.090
 41A  C17  H17   single    0.970  0.020  1.090
 41A  C17  H17A  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
 41A  H01B  C01  H01A  107.84  3.000
 41A  H01B  C01  H01   107.70  3.000
 41A  H01A  C01  H01   107.85  3.000
 41A  H01B  C01  C02   110.96  3.000
 41A  H01A  C01  C02   111.31  3.000
 41A  H01   C01  C02   111.02  3.000
 41A  C08   C02  C04   109.62  3.000
 41A  C08   C02  C03   109.98  3.000
 41A  C04   C02  C03   110.26  3.000
 41A  C08   C02  C01   108.98  3.000
 41A  C04   C02  C01   109.05  3.000
 41A  C03   C02  C01   108.92  3.000
 41A  H03B  C03  H03A  107.55  3.000
 41A  H03B  C03  H03   107.53  3.000
 41A  H03A  C03  H03   107.52  3.000
 41A  H03B  C03  C02   110.61  3.000
 41A  H03A  C03  C02   112.66  3.000
 41A  H03   C03  C02   110.75  3.000
 41A  H04A  C04  H04   106.35  3.000
 41A  H04A  C04  C05   108.18  3.000
 41A  H04   C04  C05   109.85  3.000
 41A  H04A  C04  C02   109.71  3.000
 41A  H04   C04  C02   110.63  3.000
 41A  C05   C04  C02   111.94  3.000
 41A  N18   C05  C06   116.35  3.000
 41A  N18   C05  C04   122.40  3.000
 41A  C06   C05  C04   121.24  3.000
 41A  S10   C06  C07   124.71  3.000
 41A  S10   C06  C05   109.87  3.000
 41A  C07   C06  C05   125.42  3.000
 41A  O09   C07  C08   122.80  3.000
 41A  O09   C07  C06   123.08  3.000
 41A  C08   C07  C06   114.08  3.000
 41A  H08A  C08  H08   106.47  3.000
 41A  H08A  C08  C07   108.90  3.000
 41A  H08   C08  C07   106.61  3.000
 41A  H08A  C08  C02   110.37  3.000
 41A  H08   C08  C02   109.31  3.000
 41A  C07   C08  C02   114.79  3.000
 41A  C11   S10  C06    88.09  3.000
 41A  N18   C11  N12   123.55  3.000
 41A  N18   C11  S10   114.80  3.000
 41A  N12   C11  S10   121.65  3.000
 41A  C17   N12  C13   114.42  3.000
 41A  C17   N12  C11   121.18  3.000
 41A  C13   N12  C11   123.32  3.000
 41A  H13A  C13  H13   107.80  3.000
 41A  H13A  C13  C14   108.20  3.000
 41A  H13   C13  C14   110.67  3.000
 41A  H13A  C13  N12   110.89  3.000
 41A  H13   C13  N12   109.69  3.000
 41A  C14   C13  N12   109.57  3.000
 41A  H14A  C14  H14   108.14  3.000
 41A  H14A  C14  O15   110.74  3.000
 41A  H14   C14  O15   107.76  3.000
 41A  H14A  C14  C13   109.05  3.000
 41A  H14   C14  C13   109.35  3.000
 41A  O15   C14  C13   111.72  3.000
 41A  C16   O15  C14   111.03  3.000
 41A  H16A  C16  H16   108.00  3.000
 41A  H16A  C16  C17   109.42  3.000
 41A  H16   C16  C17   109.37  3.000
 41A  H16A  C16  O15   110.69  3.000
 41A  H16   C16  O15   107.65  3.000
 41A  C17   C16  O15   111.61  3.000
 41A  H17A  C17  H17   108.11  3.000
 41A  H17A  C17  C16   110.41  3.000
 41A  H17   C17  C16   110.00  3.000
 41A  H17A  C17  N12   109.22  3.000
 41A  H17   C17  N12   109.59  3.000
 41A  C16   C17  N12   109.49  3.000
 41A  C11   N18  C05   110.89  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
 41A  CONST_01  C11  S10  C06  C05     0.00   0.0  0
 41A  CONST_02  S10  C11  N18  C05     0.00   0.0  0
 41A  CONST_03  C11  N18  C05  C06     0.00   0.0  0
 41A  CONST_04  N18  C11  S10  C06     0.00   0.0  0
 41A  CONST_05  N18  C05  C06  S10     0.00   0.0  0
 41A  CONST_06  N12  C11  N18  C05   180.00   0.0  0
 41A  CONST_07  N12  C11  S10  C06   180.00   0.0  0
 41A  Var_01    C06  C05  C04  C02   -24.37  30.0  1
 41A  Var_02    C06  C07  C08  C02    31.17  30.0  1
 41A  Var_03    C07  C08  C02  C04   -53.66  30.0  1
 41A  Var_04    C08  C02  C04  C05    48.63  30.0  1
 41A  Var_05    C08  C07  C06  C05    -4.01  30.0  1
 41A  Var_06    C13  N12  C11  S10    -5.89  30.0  2
 41A  Var_07    C14  C13  N12  C11   140.87  30.0  1
 41A  Var_08    C16  C17  N12  C11  -140.39  30.0  1
 41A  Var_09    O15  C14  C13  N12    54.12  30.0  1
 41A  Var_10    O15  C16  C17  N12   -54.39  30.0  1
 41A  Var_11    C17  C16  O15  C14    59.93  30.0  1
 41A  Var_12    H01  C01  C02  C04   179.80  30.0  3
 41A  Var_13    H03  C03  C02  C04   -59.89  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
 41A  plan-1  C06  0.020
 41A  plan-1  C07  0.020
 41A  plan-1  C08  0.020
 41A  plan-1  O09  0.020
 41A  plan-2  C04  0.020
 41A  plan-2  C05  0.020
 41A  plan-2  C06  0.020
 41A  plan-2  C07  0.020
 41A  plan-2  S10  0.020
 41A  plan-2  C11  0.020
 41A  plan-2  N12  0.020
 41A  plan-2  N18  0.020

