# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:39:05 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O
#
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
 R7A  R7A  'S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate'  ligand  34  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R7A
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
 R7A  SD   S   S2    0  -0.018   1.8706  -1.8254   1.1162
 R7A  CE   C   CH2   0  -0.716   0.5409  -0.7488   1.7676
 R7A  C3   C   CR5   0   0.230  -0.6115  -0.5017   0.8633
 R7A  C2   C   CR5   0   0.035  -1.5822  -1.5878   0.4466
 R7A  C9   C   CH3   0  -0.635  -0.9772  -2.6321  -0.4935
 R7A  C8   C   CH3   0  -0.643  -2.2434  -2.2585   1.6483
 R7A  C4   C   CR5   0  -0.110  -0.9962   0.6729   0.3769
 R7A  BR4  BR  BR    0  -0.023  -0.1306   2.3091   0.6296
 R7A  C5   C   CR5   0   0.047  -2.2452   0.6314  -0.4574
 R7A  C6   C   CH3   0  -0.632  -3.3730   1.4996   0.0938
 R7A  C7   C   CH3   0  -0.628  -1.9688   0.9455  -1.9278
 R7A  N1   N   NR5   0  -0.032  -2.5752  -0.7902  -0.2910
 R7A  O1   O   O     0  -0.438  -3.5839  -1.3063  -0.8260
 R7A  H8   H   HCH2  0   0.341   0.2234  -1.2987   2.6573
 R7A  H9   H   HCH2  0   0.319   0.9857   0.1771   2.1289
 R7A  H10  H   HCH3  0   0.238  -0.3249  -3.3168   0.0444
 R7A  H11  H   HCH3  0   0.247  -1.7777  -3.2178  -0.9458
 R7A  H12  H   HCH3  0   0.241  -0.3948  -2.1641  -1.2870
 R7A  H13  H   HCH3  0   0.244  -2.7054  -1.5244   2.3087
 R7A  H14  H   HCH3  0   0.253  -3.0111  -2.9580   1.3179
 R7A  H15  H   HCH3  0   0.239  -1.5111  -2.8250   2.2232
 R7A  H16  H   HCH3  0   0.241  -3.1504   2.5575  -0.0409
 R7A  H17  H   HCH3  0   0.251  -4.2987   1.2858  -0.4401
 R7A  H18  H   HCH3  0   0.242  -3.5331   1.3120   1.1558
 R7A  H19  H   HCH3  0   0.246  -1.1507   0.3361  -2.3116
 R7A  H20  H   HCH3  0   0.249  -2.8610   0.7560  -2.5244
 R7A  H21  H   HCH3  0   0.240  -1.7021   1.9945  -2.0530
 R7A  S1   S   S     0   1.104   2.6891  -0.6862  -0.4303
 R7A  C10  C   CH3   0  -0.791   3.5630   0.6229   0.3949
 R7A  O2   O   OS    0  -0.649   3.6502  -1.6008  -1.0284
 R7A  O3   O   OS    0  -0.614   1.6399  -0.1045  -1.2503
 R7A  H1   H   HCH3  0   0.306   4.3137   0.1868   1.0480
 R7A  H2   H   HCH3  0   0.322   4.0348   1.2292  -0.3781
 R7A  H3   H   HCH3  0   0.291   2.8640   1.2302   0.9646

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
 R7A  C9   C2   single  1.530  0.020  1.530
 R7A  C7   C5   single  1.529  0.020  1.529
 R7A  O1   N1   single  1.253  0.020  1.253
 R7A  N1   C2   single  1.472  0.020  1.472
 R7A  N1   C5   single  1.469  0.020  1.469
 R7A  C2   C3   single  1.515  0.020  1.515
 R7A  C2   C8   single  1.527  0.020  1.527
 R7A  C5   C4   single  1.503  0.020  1.503
 R7A  C5   C6   single  1.526  0.020  1.526
 R7A  C4   C3   double  1.328  0.020  1.328
 R7A  C4   BR4  single  1.868  0.020  1.868
 R7A  C3   CE   single  1.486  0.020  1.486
 R7A  CE   SD   single  1.831  0.020  1.831
 R7A  CE   H8   single  0.970  0.020  1.090
 R7A  CE   H9   single  0.970  0.020  1.090
 R7A  C9   H10  single  0.970  0.020  1.090
 R7A  C9   H11  single  0.970  0.020  1.090
 R7A  C9   H12  single  0.970  0.020  1.090
 R7A  C8   H13  single  0.970  0.020  1.090
 R7A  C8   H14  single  0.970  0.020  1.090
 R7A  C8   H15  single  0.970  0.020  1.090
 R7A  C6   H16  single  0.970  0.020  1.090
 R7A  C6   H17  single  0.970  0.020  1.090
 R7A  C6   H18  single  0.970  0.020  1.090
 R7A  C7   H19  single  0.970  0.020  1.090
 R7A  C7   H20  single  0.970  0.020  1.090
 R7A  C7   H21  single  0.970  0.020  1.090
 R7A  SD   S1   single  2.088  0.020  2.088
 R7A  S1   C10  single  1.777  0.020  1.777
 R7A  S1   O2   double  1.455  0.020  1.455
 R7A  S1   O3   double  1.453  0.020  1.453
 R7A  C10  H1   single  0.970  0.020  1.090
 R7A  C10  H2   single  0.970  0.020  1.090
 R7A  C10  H3   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
 R7A  S1   SD   CE   103.14  3.000
 R7A  H9   CE   H8   106.04  3.000
 R7A  H9   CE   C3   112.18  3.000
 R7A  H8   CE   C3   110.72  3.000
 R7A  H9   CE   SD   108.75  3.000
 R7A  H8   CE   SD   101.81  3.000
 R7A  C3   CE   SD   116.40  3.000
 R7A  C4   C3   C2   110.34  3.000
 R7A  C4   C3   CE   126.49  3.000
 R7A  C2   C3   CE   123.04  3.000
 R7A  N1   C2   C8   109.90  3.000
 R7A  C8   C2   C9   110.79  3.000
 R7A  N1   C2   C9   109.20  3.000
 R7A  C8   C2   C3   112.08  3.000
 R7A  N1   C2   C3   100.47  3.000
 R7A  C9   C2   C3   113.89  3.000
 R7A  H12  C9   H11  108.72  3.000
 R7A  H12  C9   H10  108.05  3.000
 R7A  H11  C9   H10  107.90  3.000
 R7A  H12  C9   C2   111.44  3.000
 R7A  H11  C9   C2   109.34  3.000
 R7A  H10  C9   C2   111.28  3.000
 R7A  H15  C8   H14  107.44  3.000
 R7A  H15  C8   H13  108.38  3.000
 R7A  H14  C8   H13  108.50  3.000
 R7A  H15  C8   C2   110.64  3.000
 R7A  H14  C8   C2   110.39  3.000
 R7A  H13  C8   C2   111.37  3.000
 R7A  C5   C4   BR4  118.97  3.000
 R7A  BR4  C4   C3   126.21  3.000
 R7A  C5   C4   C3   114.82  3.000
 R7A  N1   C5   C7   110.39  3.000
 R7A  N1   C5   C6   110.09  3.000
 R7A  C7   C5   C6   111.35  3.000
 R7A  C6   C5   C4   113.45  3.000
 R7A  N1   C5   C4    98.66  3.000
 R7A  C7   C5   C4   112.22  3.000
 R7A  H18  C6   H17  108.58  3.000
 R7A  H18  C6   H16  108.52  3.000
 R7A  H17  C6   H16  107.67  3.000
 R7A  H18  C6   C5   111.25  3.000
 R7A  H17  C6   C5   109.82  3.000
 R7A  H16  C6   C5   110.90  3.000
 R7A  H21  C7   H20  107.75  3.000
 R7A  H21  C7   H19  108.30  3.000
 R7A  H20  C7   H19  108.93  3.000
 R7A  H21  C7   C5   110.64  3.000
 R7A  H20  C7   C5   110.05  3.000
 R7A  H19  C7   C5   111.07  3.000
 R7A  O1   N1   C5   122.08  3.000
 R7A  C5   N1   C2   115.45  3.000
 R7A  O1   N1   C2   122.27  3.000
 R7A  O3   S1   O2   119.77  3.000
 R7A  O3   S1   C10  108.80  3.000
 R7A  O2   S1   C10  109.21  3.000
 R7A  O3   S1   SD   110.69  3.000
 R7A  O2   S1   SD   102.73  3.000
 R7A  C10  S1   SD   104.52  3.000
 R7A  H3   C10  H2   109.83  3.000
 R7A  H3   C10  H1   110.71  3.000
 R7A  H2   C10  H1   110.52  3.000
 R7A  H3   C10  S1   109.80  3.000
 R7A  H2   C10  S1   107.06  3.000
 R7A  H1   C10  S1   108.86  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
 R7A  Var_01  C5   N1   C2  C3   4.99  30.0  1
 R7A  Var_02  C4   C5   N1  C2  -5.35  30.0  1
 R7A  Var_03  C5   C4   C3  C2  -0.93  30.0  1
 R7A  Var_04  N1   C2   C3  C4  -2.31  30.0  1
 R7A  Var_05  C2   C3   CE  SD  66.74  30.0  2
 R7A  Var_06  H10  C9   C2  C3  75.32  30.0  3
 R7A  Var_07  H13  C8   C2  C3  53.38  30.0  3
 R7A  Var_08  H19  C7   C5  C4  50.55  30.0  3
 R7A  Var_09  H16  C6   C5  C4  71.64  30.0  3
 R7A  Var_10  C10  S1   SD  CE  71.55  30.0  3
 R7A  Var_11  H1   C10  S1  SD  58.81  30.0  3

