# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:03:07 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc(Cl)cc1)[S](=O)(=O)c2ccc(cc2)[S](N)(=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
 4MD  4MD  N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide  ligand  38  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4MD
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
 4MD  C1S   C   CR16  0  -0.310  -3.3177  -0.1997  -1.9674
 4MD  C1V   C   CR16  0  -0.195  -4.6482  -0.1459  -2.3625
 4MD  C1Q   C   CR6   0  -0.052  -5.6365  -0.1746  -1.3938
 4MD  CL1R  CL  CL    0  -0.129  -7.3018  -0.1036  -1.8705
 4MD  C1U   C   CR16  0  -0.199  -5.3175  -0.2570  -0.0454
 4MD  C1T   C   CR16  0  -0.277  -3.9856  -0.3141   0.3296
 4MD  C1P   C   CR6   0   0.116  -2.9729  -0.2887  -0.6256
 4MD  C1J   C   CH2   0  -0.380  -1.5312  -0.3790  -0.2050
 4MD  N1C   N   N     0  -0.550  -1.2149   0.6677   0.7662
 4MD  C1W   C   CH3   0  -0.540  -1.1762   2.0113   0.2013
 4MD  S1A   S   S     0   1.371  -0.1033   0.3060   1.9307
 4MD  O1F   O   OS    0  -0.641  -0.0307   1.4442   2.8280
 4MD  O1G   O   OS    0  -0.641  -0.4354  -1.0064   2.4558
 4MD  C1D   C   CR6   0  -0.178   1.4525   0.1801   1.0804
 4MD  C1M   C   CR16  0  -0.222   2.1788   1.3360   0.8317
 4MD  C1N   C   CR16  0  -0.224   3.3573   1.2534   0.1055
 4MD  C1L   C   CR16  0  -0.225   1.8852  -1.0607   0.6281
 4MD  C1O   C   CR16  0  -0.208   3.0653  -1.1431  -0.0895
 4MD  C1E   C   CR6   0  -0.187   3.7863   0.0155  -0.3444
 4MD  S1B   S   S     0   1.368   5.2940  -0.1086  -1.2775
 4MD  O1H   O   OS    0  -0.658   5.1472  -1.1603  -2.2708
 4MD  O1I   O   OS    0  -0.643   5.6464   1.2326  -1.7167
 4MD  N1K   N   NC2   0  -0.887   6.3244  -0.6975  -0.1364
 4MD  H1S   H   HCR6  0   0.269  -2.5431  -0.1704  -2.7236
 4MD  H1V   H   HCR6  0   0.281  -4.9033  -0.0767  -3.4112
 4MD  H1U   H   HCR6  0   0.282  -6.0974  -0.2785   0.7033
 4MD  H1T   H   HCR6  0   0.263  -3.7364  -0.3773   1.3818
 4MD  H1J   H   HCH2  0   0.295  -1.3558  -1.3566   0.2430
 4MD  H1JA  H   HCH2  0   0.268  -0.8756  -0.3040  -1.0800
 4MD  H1W   H   HCH3  0   0.275  -2.1361   2.2043  -0.2741
 4MD  H1WA  H   HCH3  0   0.274  -1.0414   2.7563   0.9791
 4MD  H1WB  H   HCH3  0   0.242  -0.3922   2.1236  -0.5540
 4MD  H1M   H   HCR6  0   0.301   1.8469   2.2982   1.1967
 4MD  H1N   H   HCR6  0   0.298   3.9233   2.1519  -0.0956
 4MD  H1L   H   HCR6  0   0.300   1.3262  -1.9622   0.8359
 4MD  H1O   H   HCR6  0   0.301   3.4117  -2.1069  -0.4368
 4MD  HN1K  H   HNC2  0   0.424   7.0831  -1.2305  -0.5503
 4MD  HN1A  H   HNC2  0   0.421   6.6853   0.0174   0.4868

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
 4MD  C1S  C1V   aromatic  1.389  0.020  1.389
 4MD  C1S  C1P   aromatic  1.388  0.020  1.388
 4MD  C1V  C1Q   aromatic  1.384  0.020  1.384
 4MD  C1Q  CL1R  single    1.734  0.020  1.734
 4MD  C1Q  C1U   aromatic  1.388  0.020  1.388
 4MD  C1U  C1T   aromatic  1.385  0.020  1.385
 4MD  C1T  C1P   aromatic  1.392  0.020  1.392
 4MD  C1P  C1J   single    1.505  0.020  1.505
 4MD  C1J  N1C   single    1.463  0.020  1.463
 4MD  N1C  C1W   single    1.458  0.020  1.458
 4MD  N1C  S1A   single    1.650  0.020  1.650
 4MD  S1A  O1F   double    1.451  0.020  1.451
 4MD  S1A  O1G   double    1.452  0.020  1.452
 4MD  S1A  C1D   single    1.777  0.020  1.777
 4MD  C1D  C1M   aromatic  1.388  0.020  1.388
 4MD  C1D  C1L   aromatic  1.390  0.020  1.390
 4MD  C1M  C1N   aromatic  1.387  0.020  1.387
 4MD  C1N  C1E   aromatic  1.385  0.020  1.385
 4MD  C1L  C1O   aromatic  1.384  0.020  1.384
 4MD  C1O  C1E   aromatic  1.388  0.020  1.388
 4MD  C1E  S1B   single    1.777  0.020  1.777
 4MD  S1B  O1H   double    1.454  0.020  1.454
 4MD  S1B  O1I   double    1.455  0.020  1.455
 4MD  S1B  N1K   single    1.646  0.020  1.646
 4MD  C1S  H1S   single    0.930  0.020  1.080
 4MD  C1V  H1V   single    0.930  0.020  1.080
 4MD  C1U  H1U   single    0.930  0.020  1.080
 4MD  C1T  H1T   single    0.930  0.020  1.080
 4MD  C1J  H1J   single    0.970  0.020  1.090
 4MD  C1J  H1JA  single    0.970  0.020  1.090
 4MD  C1W  H1W   single    0.970  0.020  1.090
 4MD  C1W  H1WA  single    0.970  0.020  1.090
 4MD  C1W  H1WB  single    0.970  0.020  1.090
 4MD  C1M  H1M   single    0.930  0.020  1.080
 4MD  C1N  H1N   single    0.930  0.020  1.080
 4MD  C1L  H1L   single    0.930  0.020  1.080
 4MD  C1O  H1O   single    0.930  0.020  1.080
 4MD  N1K  HN1K  single    0.890  0.020  1.040
 4MD  N1K  HN1A  single    0.890  0.020  1.040

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
 4MD  H1S   C1S  C1P   119.94  3.000
 4MD  H1S   C1S  C1V   119.05  3.000
 4MD  C1P   C1S  C1V   121.02  3.000
 4MD  H1V   C1V  C1Q   120.76  3.000
 4MD  H1V   C1V  C1S   120.28  3.000
 4MD  C1Q   C1V  C1S   118.96  3.000
 4MD  C1U   C1Q  CL1R  119.36  3.000
 4MD  C1U   C1Q  C1V   121.13  3.000
 4MD  CL1R  C1Q  C1V   119.51  3.000
 4MD  H1U   C1U  C1T   120.36  3.000
 4MD  H1U   C1U  C1Q   120.53  3.000
 4MD  C1T   C1U  C1Q   119.12  3.000
 4MD  H1T   C1T  C1P   120.01  3.000
 4MD  H1T   C1T  C1U   119.13  3.000
 4MD  C1P   C1T  C1U   120.86  3.000
 4MD  C1J   C1P  C1T   120.27  3.000
 4MD  C1J   C1P  C1S   120.80  3.000
 4MD  C1T   C1P  C1S   118.92  3.000
 4MD  H1JA  C1J  H1J   107.06  3.000
 4MD  H1JA  C1J  N1C   110.60  3.000
 4MD  H1J   C1J  N1C   109.53  3.000
 4MD  H1JA  C1J  C1P   110.24  3.000
 4MD  H1J   C1J  C1P   108.84  3.000
 4MD  N1C   C1J  C1P   110.48  3.000
 4MD  S1A   N1C  C1W   117.23  3.000
 4MD  S1A   N1C  C1J   117.23  3.000
 4MD  C1W   N1C  C1J   114.08  3.000
 4MD  H1WB  C1W  H1WA  109.59  3.000
 4MD  H1WB  C1W  H1W   108.19  3.000
 4MD  H1WA  C1W  H1W   107.51  3.000
 4MD  H1WB  C1W  N1C   112.39  3.000
 4MD  H1WA  C1W  N1C   110.99  3.000
 4MD  H1W   C1W  N1C   108.01  3.000
 4MD  C1D   S1A  O1G   108.01  3.000
 4MD  C1D   S1A  O1F   107.91  3.000
 4MD  O1G   S1A  O1F   119.79  3.000
 4MD  C1D   S1A  N1C   105.52  3.000
 4MD  O1G   S1A  N1C   107.42  3.000
 4MD  O1F   S1A  N1C   107.35  3.000
 4MD  C1L   C1D  C1M   121.50  3.000
 4MD  C1L   C1D  S1A   119.43  3.000
 4MD  C1M   C1D  S1A   119.01  3.000
 4MD  H1M   C1M  C1N   119.38  3.000
 4MD  H1M   C1M  C1D   121.34  3.000
 4MD  C1N   C1M  C1D   119.28  3.000
 4MD  H1N   C1N  C1E   121.35  3.000
 4MD  H1N   C1N  C1M   119.54  3.000
 4MD  C1E   C1N  C1M   119.11  3.000
 4MD  H1L   C1L  C1O   119.41  3.000
 4MD  H1L   C1L  C1D   121.41  3.000
 4MD  C1O   C1L  C1D   119.18  3.000
 4MD  H1O   C1O  C1E   121.23  3.000
 4MD  H1O   C1O  C1L   119.53  3.000
 4MD  C1E   C1O  C1L   119.24  3.000
 4MD  S1B   C1E  C1O   118.60  3.000
 4MD  S1B   C1E  C1N   119.71  3.000
 4MD  C1O   C1E  C1N   121.69  3.000
 4MD  N1K   S1B  O1I   112.79  3.000
 4MD  N1K   S1B  O1H   106.14  3.000
 4MD  O1I   S1B  O1H   119.01  3.000
 4MD  N1K   S1B  C1E   101.07  3.000
 4MD  O1I   S1B  C1E   107.44  3.000
 4MD  O1H   S1B  C1E   108.88  3.000
 4MD  HN1A  N1K  HN1K  110.76  3.000
 4MD  HN1A  N1K  S1B   113.34  3.000
 4MD  HN1K  N1K  S1B   111.89  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
 4MD  CONST_01  C1U   C1Q  C1V  C1S      0.00   0.0  0
 4MD  CONST_02  C1U   C1T  C1P  C1S      0.00   0.0  0
 4MD  CONST_03  C1T   C1P  C1S  C1V      0.00   0.0  0
 4MD  CONST_04  C1T   C1U  C1Q  C1V      0.00   0.0  0
 4MD  CONST_05  C1P   C1S  C1V  C1Q      0.00   0.0  0
 4MD  CONST_06  C1P   C1T  C1U  C1Q      0.00   0.0  0
 4MD  CONST_07  C1E   C1N  C1M  C1D      0.00   0.0  0
 4MD  CONST_08  C1E   C1O  C1L  C1D      0.00   0.0  0
 4MD  CONST_09  C1O   C1L  C1D  C1M      0.00   0.0  0
 4MD  CONST_10  C1O   C1E  C1N  C1M      0.00   0.0  0
 4MD  CONST_11  C1L   C1D  C1M  C1N      0.00   0.0  0
 4MD  CONST_12  C1L   C1O  C1E  C1N      0.00   0.0  0
 4MD  CONST_13  CL1R  C1Q  C1V  C1S    180.00   0.0  0
 4MD  CONST_14  C1J   C1P  C1S  C1V    180.00   0.0  0
 4MD  CONST_15  C1T   C1U  C1Q  CL1R   180.00   0.0  0
 4MD  CONST_16  C1J   C1P  C1T  C1U    180.00   0.0  0
 4MD  CONST_17  C1N   C1M  C1D  S1A    180.00   0.0  0
 4MD  CONST_18  C1O   C1L  C1D  S1A    180.00   0.0  0
 4MD  CONST_19  S1B   C1E  C1N  C1M    180.00   0.0  0
 4MD  CONST_20  S1B   C1E  C1O  C1L    180.00   0.0  0
 4MD  CONST_21  H1T   C1T  C1P  C1S    180.00   0.0  0
 4MD  CONST_22  H1U   C1U  C1Q  C1V    180.00   0.0  0
 4MD  CONST_23  H1S   C1S  C1V  C1Q    180.00   0.0  0
 4MD  CONST_24  H1V   C1V  C1Q  C1U    180.00   0.0  0
 4MD  CONST_25  H1N   C1N  C1M  C1D    180.00   0.0  0
 4MD  CONST_26  H1O   C1O  C1L  C1D    180.00   0.0  0
 4MD  CONST_27  H1L   C1L  C1D  C1M    180.00   0.0  0
 4MD  CONST_28  H1M   C1M  C1D  C1L    180.00   0.0  0
 4MD  Var_01    N1C   C1J  C1P  C1S    125.78  30.0  2
 4MD  Var_02    C1M   C1D  S1A  N1C     84.13  30.0  2
 4MD  Var_03    O1H   S1B  C1E  C1N   -145.42  30.0  2
 4MD  Var_04    C1W   N1C  C1J  C1P    -70.83  30.0  3
 4MD  Var_05    C1D   S1A  N1C  C1J     69.40  30.0  3
 4MD  Var_06    HN1K  N1K  S1B  C1E    153.21  30.0  3
 4MD  Var_07    H1W   C1W  N1C  C1J     56.43  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
 4MD  plan-1  C1S   0.020
 4MD  plan-1  C1V   0.020
 4MD  plan-1  C1Q   0.020
 4MD  plan-1  CL1R  0.020
 4MD  plan-1  C1U   0.020
 4MD  plan-1  C1T   0.020
 4MD  plan-1  C1P   0.020
 4MD  plan-1  C1J   0.020
 4MD  plan-1  H1S   0.020
 4MD  plan-1  H1V   0.020
 4MD  plan-1  H1U   0.020
 4MD  plan-1  H1T   0.020
 4MD  plan-2  S1A   0.020
 4MD  plan-2  C1D   0.020
 4MD  plan-2  C1M   0.020
 4MD  plan-2  C1N   0.020
 4MD  plan-2  C1L   0.020
 4MD  plan-2  C1O   0.020
 4MD  plan-2  C1E   0.020
 4MD  plan-2  S1B   0.020
 4MD  plan-2  H1M   0.020
 4MD  plan-2  H1N   0.020
 4MD  plan-2  H1L   0.020
 4MD  plan-2  H1O   0.020

