# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:36:09 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
#
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
 60G  60G  'methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate'  ligand  46  28  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_60G
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
 60G  C2   C  CR6   0   0.607  -3.5388   0.2298  -0.0089
 60G  C4   C  CR6   0   0.573  -5.7027   0.7802  -0.2712
 60G  C5   C  CR16  0  -0.507  -6.0474  -0.5589  -0.4125
 60G  C6   C  CR6   0   0.573  -4.9861  -1.4490  -0.3268
 60G  CAA  C  CH3   0  -0.424   5.3185   3.3991  -0.9438
 60G  OAR  O  O2    0  -0.445   5.3075   2.0400  -0.5035
 60G  OAE  O  O     0  -0.442   3.6722   1.5598  -1.9399
 60G  CBA  C  CR6   0  -0.060   4.5890  -0.1741  -0.5706
 60G  CAK  C  CR16  0  -0.255   5.8650  -0.6568  -0.2876
 60G  CAI  C  CR16  0  -0.245   6.0519  -1.9650   0.1303
 60G  CAH  C  CR16  0  -0.234   4.9578  -2.8007   0.2890
 60G  CAJ  C  CR16  0  -0.275   3.6837  -2.3223   0.0254
 60G  CAW  C  CR6   0   0.129   3.4819  -1.0214  -0.4221
 60G  CAM  C  CH2   0  -0.749   2.0693  -0.5660  -0.6372
 60G  SBB  S  S     0   1.386   1.5268   0.2932   0.8435
 60G  OAF  O  OS    0  -0.631   1.4434  -0.6546   1.9350
 60G  OAG  O  OS    0  -0.645   2.3172   1.5004   1.0091
 60G  NAQ  N  NC1   0  -0.849  -0.0010   0.8528   0.4613
 60G  CAU  C  C     0   0.788  -1.0945   0.0122   0.3146
 60G  OAD  O  O     0  -0.444  -0.9755  -1.1879   0.2885
 60G  NAP  N  NH1   0  -0.744  -2.2618   0.7179   0.2037
 60G  N3   N  N     0  -0.529  -4.4576   1.1830  -0.0696
 60G  N1   N  N     0  -0.482  -3.7321  -1.0656  -0.1262
 60G  OAS  O  O2    0  -0.461  -5.2462  -2.7400  -0.4514
 60G  CAB  C  CH3   0  -0.416  -4.1622  -3.6631  -0.3848
 60G  OAT  O  O2    0  -0.461  -6.6701   1.6792  -0.3436
 60G  CAC  C  CH3   0  -0.420  -6.3377   3.0567  -0.1976
 60G  H1   H  HCR6  0   0.283  -7.0651  -0.8816  -0.5769
 60G  H2   H  HCH3  0   0.243   5.5434   3.4724  -2.0072
 60G  H3   H  HCH3  0   0.242   4.3650   3.8857  -0.7417
 60G  H4   H  HCH3  0   0.255   6.1019   3.8882  -0.3732
 60G  H5   H  HCR6  0   0.272   6.7270  -0.0152  -0.4077
 60G  H6   H  HCR6  0   0.272   7.0509  -2.3269   0.3321
 60G  H7   H  HCR6  0   0.272   5.0927  -3.8212   0.6215
 60G  H8   H  HCR6  0   0.269   2.8298  -2.9741   0.1575
 60G  H9   H  HCH2  0   0.344   1.9482   0.1247  -1.4679
 60G  H10  H  HCH2  0   0.341   1.3948  -1.4101  -0.7720
 60G  H11  H  HNC1  0   0.449  -0.0823   1.8596   0.3845
 60G  H12  H  HNH1  0   0.426  -2.2244   1.7253   0.2723
 60G  H13  H  HCH3  0   0.237  -3.6418  -3.6059   0.5707
 60G  H14  H  HCH3  0   0.249  -4.6091  -4.6469  -0.4966
 60G  H15  H  HCH3  0   0.236  -3.4431  -3.4964  -1.1863
 60G  H16  H  HCH3  0   0.236  -5.9188   3.2664   0.7866
 60G  H17  H  HCH3  0   0.236  -5.6321   3.3844  -0.9608
 60G  H18  H  HCH3  0   0.252  -7.2726   3.5978  -0.3145
 60G  CAV  C  C     0   0.549   4.4474   1.2204  -1.0798

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
 60G  CAH  CAI  aromatic  1.386  0.020  1.386
 60G  CAH  CAJ  aromatic  1.386  0.020  1.386
 60G  CAI  CAK  aromatic  1.386  0.020  1.386
 60G  CAB  OAS  single    1.425  0.020  1.425
 60G  OAS  C6   single    1.323  0.020  1.323
 60G  CAJ  CAW  aromatic  1.391  0.020  1.391
 60G  OAG  SBB  double    1.452  0.020  1.452
 60G  CAK  CBA  aromatic  1.393  0.020  1.393
 60G  CAW  CBA  aromatic  1.402  0.020  1.402
 60G  CAW  CAM  single    1.500  0.020  1.500
 60G  C6   N1   aromatic  1.326  0.020  1.326
 60G  C6   C5   aromatic  1.388  0.020  1.388
 60G  CBA  CAV  single    1.491  0.020  1.491
 60G  SBB  OAF  double    1.448  0.020  1.448
 60G  SBB  NAQ  single    1.671  0.020  1.671
 60G  SBB  CAM  single    1.796  0.020  1.796
 60G  N1   C2   aromatic  1.315  0.020  1.315
 60G  C5   C4   aromatic  1.390  0.020  1.390
 60G  NAQ  CAU  single    1.387  0.020  1.387
 60G  OAR  CAV  single    1.320  0.020  1.320
 60G  OAR  CAA  single    1.429  0.020  1.429
 60G  CAV  OAE  double    1.207  0.020  1.207
 60G  C2   N3   aromatic  1.325  0.020  1.325
 60G  C2   NAP  single    1.383  0.020  1.383
 60G  C4   N3   aromatic  1.324  0.020  1.324
 60G  C4   OAT  single    1.323  0.020  1.323
 60G  CAU  NAP  single    1.369  0.020  1.369
 60G  CAU  OAD  double    1.206  0.020  1.206
 60G  OAT  CAC  single    1.425  0.020  1.425
 60G  C5   H1   single    0.930  0.020  1.080
 60G  CAA  H2   single    0.970  0.020  1.090
 60G  CAA  H3   single    0.970  0.020  1.090
 60G  CAA  H4   single    0.970  0.020  1.090
 60G  CAK  H5   single    0.930  0.020  1.080
 60G  CAI  H6   single    0.930  0.020  1.080
 60G  CAH  H7   single    0.930  0.020  1.080
 60G  CAJ  H8   single    0.930  0.020  1.080
 60G  CAM  H9   single    0.970  0.020  1.090
 60G  CAM  H10  single    0.970  0.020  1.090
 60G  NAQ  H11  single    0.860  0.020  1.020
 60G  NAP  H12  single    0.860  0.020  1.020
 60G  CAB  H13  single    0.970  0.020  1.090
 60G  CAB  H14  single    0.970  0.020  1.090
 60G  CAB  H15  single    0.970  0.020  1.090
 60G  CAC  H16  single    0.970  0.020  1.090
 60G  CAC  H17  single    0.970  0.020  1.090
 60G  CAC  H18  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
 60G  N1   C2   N3   127.05  3.000
 60G  N3   C2   NAP  113.15  3.000
 60G  N1   C2   NAP  119.80  3.000
 60G  OAT  C4   N3   119.30  3.000
 60G  OAT  C4   C5   117.90  3.000
 60G  N3   C4   C5   122.80  3.000
 60G  H1   C5   C6   122.56  3.000
 60G  H1   C5   C4   122.47  3.000
 60G  C6   C5   C4   114.96  3.000
 60G  OAS  C6   N1   118.83  3.000
 60G  N1   C6   C5   123.15  3.000
 60G  OAS  C6   C5   118.02  3.000
 60G  H4   CAA  H3   109.44  3.000
 60G  H4   CAA  H2   109.50  3.000
 60G  H3   CAA  H2   109.38  3.000
 60G  H4   CAA  OAR  105.79  3.000
 60G  H3   CAA  OAR  111.16  3.000
 60G  H2   CAA  OAR  111.49  3.000
 60G  CAV  OAR  CAA  117.45  3.000
 60G  CAW  CBA  CAK  119.49  3.000
 60G  CAW  CBA  CAV  121.76  3.000
 60G  CAK  CBA  CAV  118.70  3.000
 60G  H5   CAK  CAI  119.08  3.000
 60G  H5   CAK  CBA  120.13  3.000
 60G  CAI  CAK  CBA  120.78  3.000
 60G  H6   CAI  CAH  120.40  3.000
 60G  H6   CAI  CAK  119.78  3.000
 60G  CAH  CAI  CAK  119.82  3.000
 60G  H7   CAH  CAJ  119.91  3.000
 60G  H7   CAH  CAI  120.37  3.000
 60G  CAJ  CAH  CAI  119.72  3.000
 60G  H8   CAJ  CAW  119.22  3.000
 60G  H8   CAJ  CAH  119.61  3.000
 60G  CAW  CAJ  CAH  121.17  3.000
 60G  CAM  CAW  CAJ  117.84  3.000
 60G  CAM  CAW  CBA  123.03  3.000
 60G  CAJ  CAW  CBA  119.00  3.000
 60G  H10  CAM  H9   109.20  3.000
 60G  H10  CAM  SBB  106.61  3.000
 60G  H9   CAM  SBB  107.00  3.000
 60G  H10  CAM  CAW  111.46  3.000
 60G  H9   CAM  CAW  114.05  3.000
 60G  SBB  CAM  CAW  108.15  3.000
 60G  NAQ  SBB  OAG  104.20  3.000
 60G  NAQ  SBB  OAF  109.81  3.000
 60G  OAG  SBB  OAF  119.30  3.000
 60G  NAQ  SBB  CAM  104.34  3.000
 60G  OAF  SBB  CAM  109.01  3.000
 60G  OAG  SBB  CAM  109.10  3.000
 60G  H11  NAQ  CAU  122.08  3.000
 60G  H11  NAQ  SBB  115.05  3.000
 60G  CAU  NAQ  SBB  122.82  3.000
 60G  NAP  CAU  OAD  126.55  3.000
 60G  OAD  CAU  NAQ  121.83  3.000
 60G  NAP  CAU  NAQ  111.62  3.000
 60G  H12  NAP  CAU  118.49  3.000
 60G  H12  NAP  C2   113.35  3.000
 60G  CAU  NAP  C2   128.15  3.000
 60G  C4   N3   C2   116.11  3.000
 60G  C6   N1   C2   115.93  3.000
 60G  CAB  OAS  C6   118.56  3.000
 60G  H15  CAB  H14  109.54  3.000
 60G  H15  CAB  H13  108.77  3.000
 60G  H14  CAB  H13  109.53  3.000
 60G  H15  CAB  OAS  111.62  3.000
 60G  H14  CAB  OAS  105.59  3.000
 60G  H13  CAB  OAS  111.73  3.000
 60G  CAC  OAT  C4   118.75  3.000
 60G  H18  CAC  H17  109.39  3.000
 60G  H18  CAC  H16  109.39  3.000
 60G  H17  CAC  H16  109.00  3.000
 60G  H18  CAC  OAT  105.65  3.000
 60G  H17  CAC  OAT  111.72  3.000
 60G  H16  CAC  OAT  111.61  3.000
 60G  CBA  CAV  OAE  124.57  3.000
 60G  OAE  CAV  OAR  123.71  3.000
 60G  CBA  CAV  OAR  111.69  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
 60G  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 60G  CONST_02  C5   C4   N3   C2     0.00   0.0  0
 60G  CONST_03  N1   C6   C5   C4     0.00   0.0  0
 60G  CONST_04  N1   C2   N3   C4     0.00   0.0  0
 60G  CONST_05  N3   C2   N1   C6     0.00   0.0  0
 60G  CONST_06  N3   C4   C5   C6     0.00   0.0  0
 60G  CONST_07  CAH  CAI  CAK  CBA    0.00   0.0  0
 60G  CONST_08  CAH  CAJ  CAW  CBA    0.00   0.0  0
 60G  CONST_09  CAJ  CAH  CAI  CAK    0.00   0.0  0
 60G  CONST_10  CAJ  CAW  CBA  CAK    0.00   0.0  0
 60G  CONST_11  CAW  CAJ  CAH  CAI    0.00   0.0  0
 60G  CONST_12  CAW  CBA  CAK  CAI    0.00   0.0  0
 60G  CONST_13  OAS  C6   N1   C2   180.00   0.0  0
 60G  CONST_14  OAT  C4   N3   C2   180.00   0.0  0
 60G  CONST_15  OAS  C6   C5   C4   180.00   0.0  0
 60G  CONST_16  NAP  C2   N3   C4   180.00   0.0  0
 60G  CONST_17  NAP  C2   N1   C6   180.00   0.0  0
 60G  CONST_18  OAT  C4   C5   C6   180.00   0.0  0
 60G  CONST_19  CAI  CAK  CBA  CAV  180.00   0.0  0
 60G  CONST_20  CAJ  CAW  CBA  CAV  180.00   0.0  0
 60G  CONST_21  CAM  CAW  CBA  CAK  180.00   0.0  0
 60G  CONST_22  CAM  CAW  CAJ  CAH  180.00   0.0  0
 60G  CONST_23  H6   CAI  CAK  CBA  180.00   0.0  0
 60G  CONST_24  H8   CAJ  CAW  CBA  180.00   0.0  0
 60G  CONST_25  H7   CAH  CAI  CAK  180.00   0.0  0
 60G  CONST_26  H5   CAK  CAI  CAH  180.00   0.0  0
 60G  CONST_27  H1   C5   C4   N3   180.00   0.0  0
 60G  CONST_28  N1   C2   NAP  CAU    0.00   0.0  0
 60G  CONST_29  N3   C2   NAP  CAU  180.00   0.0  0
 60G  CONST_30  H12  NAP  C2   N3     0.00   0.0  0
 60G  CONST_31  OAD  CAU  NAP  C2     0.00   0.0  0
 60G  CONST_32  NAQ  CAU  NAP  C2   180.00   0.0  0
 60G  CONST_33  OAD  CAU  NAQ  SBB    0.00   0.0  0
 60G  CONST_34  NAP  CAU  NAQ  SBB  180.00   0.0  0
 60G  CONST_35  H11  NAQ  CAU  OAD  180.00   0.0  0
 60G  Var_01    CAK  CBA  CAV  OAR  -37.39  30.0  2
 60G  Var_02    SBB  CAM  CAW  CBA  -80.38  30.0  2
 60G  Var_03    CBA  CAV  OAR  CAA  177.32  30.0  3
 60G  Var_04    OAG  SBB  CAM  CAW   65.07  30.0  1
 60G  Var_05    H16  CAC  OAT  C4   -62.46  30.0  3
 60G  Var_06    H13  CAB  OAS  C6    60.25  30.0  3
 60G  Var_07    CAU  NAQ  SBB  CAM   70.39  30.0  3
 60G  Var_08    H2   CAA  OAR  CAV  -59.53  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
 60G  plan-1  C2   0.020
 60G  plan-1  C4   0.020
 60G  plan-1  C5   0.020
 60G  plan-1  C6   0.020
 60G  plan-1  NAP  0.020
 60G  plan-1  N3   0.020
 60G  plan-1  N1   0.020
 60G  plan-1  OAS  0.020
 60G  plan-1  OAT  0.020
 60G  plan-1  H1   0.020
 60G  plan-2  OAR  0.020
 60G  plan-2  OAE  0.020
 60G  plan-2  CBA  0.020
 60G  plan-2  CAV  0.020
 60G  plan-3  CBA  0.020
 60G  plan-3  CAK  0.020
 60G  plan-3  CAI  0.020
 60G  plan-3  CAH  0.020
 60G  plan-3  CAJ  0.020
 60G  plan-3  CAW  0.020
 60G  plan-3  CAM  0.020
 60G  plan-3  H5   0.020
 60G  plan-3  H6   0.020
 60G  plan-3  H7   0.020
 60G  plan-3  H8   0.020
 60G  plan-3  CAV  0.020
 60G  plan-4  C2   0.020
 60G  plan-4  SBB  0.020
 60G  plan-4  NAQ  0.020
 60G  plan-4  CAU  0.020
 60G  plan-4  OAD  0.020
 60G  plan-4  NAP  0.020
 60G  plan-4  H11  0.020
 60G  plan-4  H12  0.020

