# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:28:13 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
#
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
 RB7  RB7  N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine  ligand  32  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RB7
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
 RB7  C4   C   CR16  0  -0.320  25.0630   2.3662  61.1934
 RB7  C5   C   CR16  0  -0.202  23.8130   1.7695  61.2756
 RB7  C6   C   CR6   0  -0.192  23.5473   0.6390  60.5194
 RB7  C8   C   CH2   0  -0.262  26.6659   4.3339  58.8106
 RB7  C9   C   CH2   0  -0.615  27.1111   5.1533  57.6060
 RB7  C10  C   CH3   0  -0.788  26.7431   7.4018  55.9650
 RB7  O1   O   OS    0  -0.690  26.0915   7.4147  58.5233
 RB7  S    S   S     0   1.187  26.0198   6.5471  57.3457
 RB7  O    O   OS    0  -0.689  24.7016   6.0492  56.9478
 RB7  N    N   NH1   0  -0.581  27.5992   3.2411  58.9951
 RB7  C3   C   CR6   0   0.133  26.0457   1.8394  60.3657
 RB7  C2   C   CR16  0  -0.358  25.7443   0.7040  59.6198
 RB7  BR   BR  BR    0  -0.055  21.8317  -0.1498  60.6640
 RB7  C1   C   CR6   0   0.175  24.5032   0.0745  59.6728
 RB7  C    C   CH3   0  -0.726  24.2438  -1.1520  58.8520
 RB7  H1   H   HCR6  0   0.260  25.2668   3.2488  61.7875
 RB7  H2   H   HCR6  0   0.276  23.0589   2.1913  61.9266
 RB7  H3   H   HCH2  0   0.258  28.1834   1.7441  60.2924
 RB7  H4   H   HCH2  0   0.248  27.5515   3.1861  61.0673
 RB7  H5   H   HCH2  0   0.245  26.6937   4.9597  59.7051
 RB7  H6   H   HCH2  0   0.226  25.6263   4.0080  58.6775
 RB7  H7   H   HCH2  0   0.299  27.0967   4.5611  56.6889
 RB7  H8   H   HCH2  0   0.300  28.1161   5.5505  57.7541
 RB7  H9   H   HCH3  0   0.295  27.7430   7.7380  56.2286
 RB7  H10  H   HCH3  0   0.294  26.7775   6.7382  55.1039
 RB7  H11  H   HCH3  0   0.311  26.1077   8.2592  55.7480
 RB7  H12  H   HNH1  0   0.352  27.5434   2.6091  58.2051
 RB7  H14  H   HCR6  0   0.254  26.5031   0.2757  58.9729
 RB7  H15  H   HCH3  0   0.253  24.0063  -2.0133  59.4785
 RB7  H16  H   HCH3  0   0.252  23.4069  -1.0098  58.1667
 RB7  H17  H   HCH3  0   0.254  25.1200  -1.4053  58.2577
 RB7  C7   C   CH2   0  -0.397  27.3979   2.5004  60.2296

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
 RB7  C10  S    single    1.778  0.020  1.778
 RB7  O    S    double    1.464  0.020  1.464
 RB7  S    C9   single    1.789  0.020  1.789
 RB7  S    O1   double    1.464  0.020  1.464
 RB7  C9   C8   single    1.523  0.020  1.523
 RB7  C8   N    single    1.449  0.020  1.449
 RB7  N    C7   single    1.454  0.020  1.454
 RB7  C    C1   single    1.498  0.020  1.498
 RB7  C2   C1   aromatic  1.393  0.020  1.393
 RB7  C2   C3   aromatic  1.391  0.020  1.391
 RB7  C1   C6   aromatic  1.396  0.020  1.396
 RB7  C7   C3   single    1.511  0.020  1.511
 RB7  C3   C4   aromatic  1.389  0.020  1.389
 RB7  C6   BR   single    1.894  0.020  1.894
 RB7  C6   C5   aromatic  1.386  0.020  1.386
 RB7  C4   C5   aromatic  1.387  0.020  1.387
 RB7  C4   H1   single    0.930  0.020  1.080
 RB7  C5   H2   single    0.930  0.020  1.080
 RB7  C7   H3   single    0.970  0.020  1.090
 RB7  C7   H4   single    0.970  0.020  1.090
 RB7  C8   H5   single    0.970  0.020  1.090
 RB7  C8   H6   single    0.970  0.020  1.090
 RB7  C9   H7   single    0.970  0.020  1.090
 RB7  C9   H8   single    0.970  0.020  1.090
 RB7  C10  H9   single    0.970  0.020  1.090
 RB7  C10  H10  single    0.970  0.020  1.090
 RB7  C10  H11  single    0.970  0.020  1.090
 RB7  N    H12  single    0.890  0.020  1.040
 RB7  C2   H14  single    0.930  0.020  1.080
 RB7  C    H15  single    0.970  0.020  1.090
 RB7  C    H16  single    0.970  0.020  1.090
 RB7  C    H17  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
 RB7  H1   C4   C3   120.19  3.000
 RB7  H1   C4   C5   119.17  3.000
 RB7  C3   C4   C5   120.64  3.000
 RB7  H2   C5   C6   120.85  3.000
 RB7  H2   C5   C4   119.73  3.000
 RB7  C6   C5   C4   119.42  3.000
 RB7  C1   C6   BR   119.88  3.000
 RB7  BR   C6   C5   118.15  3.000
 RB7  C1   C6   C5   121.97  3.000
 RB7  H6   C8   H5   107.07  3.000
 RB7  H6   C8   N    113.68  3.000
 RB7  H5   C8   N    108.15  3.000
 RB7  H6   C8   C9   109.92  3.000
 RB7  H5   C8   C9   109.39  3.000
 RB7  N    C8   C9   108.55  3.000
 RB7  H8   C9   H7   108.89  3.000
 RB7  H8   C9   S    107.34  3.000
 RB7  H7   C9   S    106.99  3.000
 RB7  H8   C9   C8   110.96  3.000
 RB7  H7   C9   C8   111.63  3.000
 RB7  S    C9   C8   110.84  3.000
 RB7  H11  C10  H10  109.94  3.000
 RB7  H11  C10  H9   109.96  3.000
 RB7  H10  C10  H9   110.58  3.000
 RB7  H11  C10  S    107.21  3.000
 RB7  H10  C10  S    109.54  3.000
 RB7  H9   C10  S    109.55  3.000
 RB7  O    S    O1   117.65  3.000
 RB7  O1   S    C10  108.65  3.000
 RB7  O    S    C10  108.59  3.000
 RB7  O1   S    C9   108.34  3.000
 RB7  O    S    C9   108.89  3.000
 RB7  C10  S    C9   103.85  3.000
 RB7  H12  N    C8   109.62  3.000
 RB7  H12  N    C7   109.67  3.000
 RB7  C8   N    C7   113.79  3.000
 RB7  C2   C3   C7   120.16  3.000
 RB7  C7   C3   C4   121.40  3.000
 RB7  C2   C3   C4   118.41  3.000
 RB7  H14  C2   C1   117.87  3.000
 RB7  H14  C2   C3   119.34  3.000
 RB7  C1   C2   C3   122.78  3.000
 RB7  C    C1   C2   120.23  3.000
 RB7  C2   C1   C6   116.77  3.000
 RB7  C    C1   C6   123.00  3.000
 RB7  H17  C    H16  107.75  3.000
 RB7  H17  C    H15  107.75  3.000
 RB7  H16  C    H15  107.25  3.000
 RB7  H17  C    C1   110.50  3.000
 RB7  H16  C    C1   111.73  3.000
 RB7  H15  C    C1   111.67  3.000
 RB7  H4   C7   H3   106.82  3.000
 RB7  H4   C7   C3   109.32  3.000
 RB7  H3   C7   C3   109.60  3.000
 RB7  H4   C7   N    108.16  3.000
 RB7  H3   C7   N    107.58  3.000
 RB7  C3   C7   N    115.04  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
 RB7  CONST_01  C1   C2   C3  C4     0.00   0.0  0
 RB7  CONST_02  C1   C6   C5  C4     0.00   0.0  0
 RB7  CONST_03  C2   C1   C6  C5     0.00   0.0  0
 RB7  CONST_04  C2   C3   C4  C5     0.00   0.0  0
 RB7  CONST_05  C3   C2   C1  C6     0.00   0.0  0
 RB7  CONST_06  C3   C4   C5  C6     0.00   0.0  0
 RB7  CONST_07  BR   C6   C5  C4   180.00   0.0  0
 RB7  CONST_08  C    C1   C6  C5   180.00   0.0  0
 RB7  CONST_09  C7   C3   C4  C5   180.00   0.0  0
 RB7  CONST_10  C1   C2   C3  C7   180.00   0.0  0
 RB7  CONST_11  C    C1   C2  C3   180.00   0.0  0
 RB7  CONST_12  BR   C6   C1  C2   180.00   0.0  0
 RB7  CONST_13  H14  C2   C3  C4   180.00   0.0  0
 RB7  CONST_14  H1   C4   C5  C6   180.00   0.0  0
 RB7  CONST_15  H2   C5   C4  C3   180.00   0.0  0
 RB7  Var_01    N    C7   C3  C4  -104.25  30.0  2
 RB7  Var_02    H15  C    C1  C6   -60.89  30.0  2
 RB7  Var_03    C3   C7   N   C8    60.70  30.0  3
 RB7  Var_04    C9   C8   N   C7   171.39  30.0  1
 RB7  Var_05    C10  S    C9  C8   177.51  30.0  1
 RB7  Var_06    N    C8   C9  S   -178.62  30.0  3
 RB7  Var_07    H9   C10  S   C9   -61.59  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
 RB7  plan-1  C4   0.020
 RB7  plan-1  C5   0.020
 RB7  plan-1  C6   0.020
 RB7  plan-1  C3   0.020
 RB7  plan-1  C2   0.020
 RB7  plan-1  BR   0.020
 RB7  plan-1  C1   0.020
 RB7  plan-1  C    0.020
 RB7  plan-1  H1   0.020
 RB7  plan-1  H2   0.020
 RB7  plan-1  H14  0.020
 RB7  plan-1  C7   0.020

