# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:19:18 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2
#
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
 FMH  FMH  4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide  ligand  26  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FMH
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
 FMH  C8  C   CR16  0  -0.199   2.4161   1.0153   0.1274
 FMH  C5  C   CR16  0  -0.267   1.3055  -1.5064  -0.2419
 FMH  C6  C   CR16  0  -0.214   2.6798  -1.3689  -0.1623
 FMH  N1  N   NC2   0  -0.887   5.1954   0.2055   1.7605
 FMH  C2  C   CR15  0  -0.040  -2.8905  -1.7028  -0.3351
 FMH  C4  C   CR6   0   0.111   0.4719  -0.3906  -0.1439
 FMH  O1  O   OS    0  -0.663   5.3513   1.3902  -0.4121
 FMH  O   O   OS    0  -0.648   5.5947  -1.1003  -0.4429
 FMH  C7  C   CR6   0  -0.215   3.2254  -0.1076   0.0256
 FMH  C9  C   CR16  0  -0.314   1.0444   0.8692   0.0410
 FMH  C3  C   CR5   0   0.002  -0.9769  -0.5782  -0.2380
 FMH  SE  SE  SE    0   0.345  -2.1931   0.8400  -0.3796
 FMH  N   N   N     0  -0.378  -1.5362  -1.7447  -0.2395
 FMH  C1  C   CR5   0  -0.183  -3.4870  -0.4843  -0.4255
 FMH  C   C   CH2   0  -0.542  -4.9346  -0.2154  -0.5479
 FMH  CL  CL  CL    0  -0.155  -5.5707   0.6106   0.9302
 FMH  H1  H   HCR6  0   0.293   2.8394   1.9997   0.2736
 FMH  H2  H   HCR6  0   0.276   0.8759  -2.4870  -0.3914
 FMH  H3  H   HCR6  0   0.290   3.3104  -2.2428  -0.2502
 FMH  H4  H   HNC2  0   0.418   5.1266  -0.6892   2.2345
 FMH  H5  H   HNC2  0   0.422   6.0728   0.6623   1.9916
 FMH  H6  H   HCR5  0   0.283  -3.4438  -2.6334  -0.3375
 FMH  H7  H   HCR6  0   0.271   0.4323   1.7580   0.1305
 FMH  H8  H   HCH2  0   0.317  -5.1727   0.4346  -1.3865
 FMH  H9  H   HCH2  0   0.313  -5.4832  -1.1485  -0.6582
 FMH  S   S   S     0   1.365   4.9824   0.0905   0.1287

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
 FMH  CL  C   single    1.809  0.020  1.809
 FMH  C   C1  single    1.477  0.020  1.477
 FMH  C2  C1  aromatic  1.360  0.020  1.360
 FMH  C2  N   aromatic  1.358  0.020  1.358
 FMH  C1  SE  aromatic  1.852  0.020  1.852
 FMH  N   C3  aromatic  1.294  0.020  1.294
 FMH  SE  C3  aromatic  1.874  0.020  1.874
 FMH  C3  C4  single    1.464  0.020  1.464
 FMH  C4  C5  aromatic  1.396  0.020  1.396
 FMH  C4  C9  aromatic  1.396  0.020  1.396
 FMH  C5  C6  aromatic  1.384  0.020  1.384
 FMH  C9  C8  aromatic  1.382  0.020  1.382
 FMH  C6  C7  aromatic  1.387  0.020  1.387
 FMH  C8  C7  aromatic  1.388  0.020  1.388
 FMH  C7  S   single    1.771  0.020  1.771
 FMH  N1  S   single    1.650  0.020  1.650
 FMH  O1  S   double    1.455  0.020  1.455
 FMH  S   O   double    1.456  0.020  1.456
 FMH  C8  H1  single    0.930  0.020  1.080
 FMH  C5  H2  single    0.930  0.020  1.080
 FMH  C6  H3  single    0.930  0.020  1.080
 FMH  N1  H4  single    0.890  0.020  1.040
 FMH  N1  H5  single    0.890  0.020  1.040
 FMH  C2  H6  single    0.930  0.020  1.080
 FMH  C9  H7  single    0.930  0.020  1.080
 FMH  C   H8  single    0.970  0.020  1.090
 FMH  C   H9  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
 FMH  H1  C8  C9  119.55  3.000
 FMH  H1  C8  C7  121.20  3.000
 FMH  C9  C8  C7  119.25  3.000
 FMH  H2  C5  C4  119.83  3.000
 FMH  H2  C5  C6  119.53  3.000
 FMH  C4  C5  C6  120.64  3.000
 FMH  H3  C6  C7  121.10  3.000
 FMH  H3  C6  C5  119.63  3.000
 FMH  C7  C6  C5  119.27  3.000
 FMH  H5  N1  H4  110.41  3.000
 FMH  H5  N1  S   111.58  3.000
 FMH  H4  N1  S   113.07  3.000
 FMH  H6  C2  C1  123.09  3.000
 FMH  H6  C2  N   118.90  3.000
 FMH  C1  C2  N   118.01  3.000
 FMH  C3  C4  C9  122.01  3.000
 FMH  C9  C4  C5  119.05  3.000
 FMH  C3  C4  C5  118.94  3.000
 FMH  S   C7  C6  119.99  3.000
 FMH  S   C7  C8  118.93  3.000
 FMH  C6  C7  C8  121.08  3.000
 FMH  H7  C9  C4  121.32  3.000
 FMH  H7  C9  C8  117.97  3.000
 FMH  C4  C9  C8  120.71  3.000
 FMH  N   C3  SE  113.69  3.000
 FMH  SE  C3  C4  123.38  3.000
 FMH  N   C3  C4  122.92  3.000
 FMH  C1  SE  C3   85.08  3.000
 FMH  C3  N   C2  113.79  3.000
 FMH  C   C1  SE  123.81  3.000
 FMH  SE  C1  C2  109.43  3.000
 FMH  C   C1  C2  126.76  3.000
 FMH  H9  C   H8  108.91  3.000
 FMH  H9  C   CL  107.29  3.000
 FMH  H8  C   CL  106.28  3.000
 FMH  H9  C   C1  110.27  3.000
 FMH  H8  C   C1  112.78  3.000
 FMH  CL  C   C1  111.10  3.000
 FMH  C7  S   O   107.63  3.000
 FMH  O   S   O1  118.56  3.000
 FMH  C7  S   O1  109.25  3.000
 FMH  O   S   N1  113.02  3.000
 FMH  O1  S   N1  105.82  3.000
 FMH  C7  S   N1  101.15  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
 FMH  CONST_01  C3  C4  C9  C8  180.00   0.0  0
 FMH  CONST_02  C5  C4  C9  C8    0.00   0.0  0
 FMH  CONST_03  C5  C6  C7  C8    0.00   0.0  0
 FMH  CONST_04  N   C3  C4  C5    0.00   0.0  0
 FMH  CONST_05  SE  C3  C4  C5  180.00   0.0  0
 FMH  CONST_06  C3  C4  C5  C6  180.00   0.0  0
 FMH  CONST_07  C9  C4  C5  C6    0.00   0.0  0
 FMH  CONST_08  C9  C8  C7  C6    0.00   0.0  0
 FMH  CONST_09  C3  SE  C1  C2    0.00   0.0  0
 FMH  CONST_10  SE  C3  N   C2    0.00   0.0  0
 FMH  CONST_11  C4  C3  N   C2  180.00   0.0  0
 FMH  CONST_12  C1  SE  C3  C4  180.00   0.0  0
 FMH  CONST_13  C7  C6  C5  C4    0.00   0.0  0
 FMH  CONST_14  C7  C8  C9  C4    0.00   0.0  0
 FMH  CONST_15  N   C3  C4  C9  180.00   0.0  0
 FMH  CONST_16  SE  C3  C4  C9    0.00   0.0  0
 FMH  CONST_17  C1  C2  N   C3    0.00   0.0  0
 FMH  CONST_18  N   C2  C1  SE    0.00   0.0  0
 FMH  CONST_19  C1  SE  C3  N     0.00   0.0  0
 FMH  CONST_20  S   C7  C6  C5  180.00   0.0  0
 FMH  CONST_21  C9  C8  C7  S   180.00   0.0  0
 FMH  CONST_22  C   C1  SE  C3  180.00   0.0  0
 FMH  CONST_23  C   C1  C2  N   180.00   0.0  0
 FMH  CONST_24  H3  C6  C7  C8  180.00   0.0  0
 FMH  CONST_25  H7  C9  C4  C5  180.00   0.0  0
 FMH  CONST_26  H1  C8  C7  C6  180.00   0.0  0
 FMH  CONST_27  H2  C5  C6  C7  180.00   0.0  0
 FMH  CONST_28  H6  C2  N   C3  180.00   0.0  0
 FMH  Var_01    N1  S   C7  C8   80.13  30.0  2
 FMH  Var_02    CL  C   C1  C2  113.14  30.0  2
 FMH  Var_03    H4  N1  S   C7   76.26  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
 FMH  plan-1  C2  0.020
 FMH  plan-1  C4  0.020
 FMH  plan-1  C3  0.020
 FMH  plan-1  SE  0.020
 FMH  plan-1  N   0.020
 FMH  plan-1  C1  0.020
 FMH  plan-1  C   0.020
 FMH  plan-1  H6  0.020
 FMH  plan-2  C8  0.020
 FMH  plan-2  C5  0.020
 FMH  plan-2  C6  0.020
 FMH  plan-2  C4  0.020
 FMH  plan-2  C7  0.020
 FMH  plan-2  C9  0.020
 FMH  plan-2  C3  0.020
 FMH  plan-2  H1  0.020
 FMH  plan-2  H2  0.020
 FMH  plan-2  H3  0.020
 FMH  plan-2  H7  0.020
 FMH  plan-2  S   0.020

