# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 12:40:32 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
#
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
 R21  R21  2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide  ligand  41  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R21
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
 R21  CL    CL  CL    0  -0.118   6.7976  -1.7715   1.4368
 R21  OAA   O   OS    0  -0.653  -7.3184  -0.1193  -1.5366
 R21  CAC   C   CR6   0   0.404   6.3846  -0.4135  -0.8587
 R21  CAD   C   CR16  0  -0.330   5.7268   0.5517  -1.6168
 R21  CAE   C   CR16  0  -0.273   4.7150   1.3154  -1.0624
 R21  CAG   C   CR16  0  -0.297  -3.0760  -0.1774   1.1001
 R21  CAH   C   CR16  0  -0.202  -4.3053  -0.7459   0.8190
 R21  CAI   C   CR6   0  -0.221  -5.1770  -0.0820  -0.0353
 R21  SAJ   S   S     0   1.360  -6.7423  -0.8193  -0.3960
 R21  NAK   N   NC2   0  -0.887  -7.5647  -0.5341   1.0087
 R21  CAL   C   CR6   0  -0.150   5.9880  -0.5788   0.4680
 R21  CAM   C   CR16  0  -0.262   4.9734   0.1828   1.0232
 R21  CAN   C   CR6   0   0.104   4.3242   1.1468   0.2633
 R21  CAO   C   CH2   0  -0.661   3.1974   1.9544   0.8440
 R21  CAP   C   C     0   0.550   1.8852   1.1984   0.7148
 R21  NAQ   N   NH1   0  -0.622   0.9594   1.7834  -0.0606
 R21  CAR   C   CH2   0  -0.282  -0.3561   1.2307  -0.2770
 R21  CAS   C   CH2   0  -0.524  -1.3529   1.6344   0.8162
 R21  CAT   C   CR6   0   0.137  -2.7063   1.0477   0.5450
 R21  CAU   C   CR16  0  -0.290  -3.5983   1.6907  -0.3089
 R21  CAV   C   CR16  0  -0.220  -4.8327   1.1335  -0.6064
 R21  OAW   O   OS    0  -0.668  -6.5897  -2.2651  -0.4787
 R21  HOAB  H   HOH1  0   0.468   7.7423  -1.7648  -0.8257
 R21  HAD   H   HCR6  0   0.275   6.0213   0.6985  -2.6482
 R21  HAE   H   HCR6  0   0.259   4.2245   2.0593  -1.6784
 R21  HAG   H   HCR6  0   0.265  -2.3958  -0.6930   1.7666
 R21  HAH   H   HCR6  0   0.284  -4.5743  -1.6949   1.2636
 R21  HNAK  H   HNC2  0   0.419  -8.3515  -1.1676   1.1141
 R21  HNAA  H   HNC2  0   0.415  -7.8753   0.4284   1.0933
 R21  HAM   H   HCR6  0   0.276   4.6970   0.0250   2.0575
 R21  HAO   H   HCH2  0   0.290   3.3688   2.1346   1.9069
 R21  HAOA  H   HCH2  0   0.275   3.1458   2.9308   0.3602
 R21  HNAQ  H   HNH1  0   0.405   1.1576   2.6889  -0.4528
 R21  HAR   H   HCH2  0   0.262  -0.7095   1.5796  -1.2477
 R21  HARA  H   HCH2  0   0.253  -0.2829   0.1444  -0.3331
 R21  HAS   H   HCH2  0   0.260  -0.9813   1.2952   1.7851
 R21  HASA  H   HCH2  0   0.258  -1.4167   2.7237   0.8556
 R21  HAU   H   HCR6  0   0.265  -3.3298   2.6431  -0.7492
 R21  HAV   H   HCR6  0   0.282  -5.5091   1.6485  -1.2744
 R21  OAB   O   OH1   0  -0.613   7.3630  -1.1231  -1.4394
 R21  OAF   O   O     0  -0.491   1.7158   0.1209   1.2662

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
 R21  CL   CAL   single    1.737  0.020  1.737
 R21  OAA  SAJ   double    1.457  0.020  1.457
 R21  OAB  CAC   single    1.341  0.020  1.341
 R21  CAC  CAD   aromatic  1.392  0.020  1.392
 R21  CAC  CAL   aromatic  1.395  0.020  1.395
 R21  CAD  CAE   aromatic  1.384  0.020  1.384
 R21  CAE  CAN   aromatic  1.392  0.020  1.392
 R21  OAF  CAP   double    1.222  0.020  1.222
 R21  CAG  CAH   aromatic  1.383  0.020  1.383
 R21  CAG  CAT   aromatic  1.395  0.020  1.395
 R21  CAH  CAI   aromatic  1.389  0.020  1.389
 R21  CAI  SAJ   single    1.767  0.020  1.767
 R21  CAI  CAV   aromatic  1.387  0.020  1.387
 R21  SAJ  NAK   single    1.653  0.020  1.653
 R21  SAJ  OAW   double    1.456  0.020  1.456
 R21  CAL  CAM   aromatic  1.385  0.020  1.385
 R21  CAM  CAN   aromatic  1.389  0.020  1.389
 R21  CAN  CAO   single    1.503  0.020  1.503
 R21  CAO  CAP   single    1.520  0.020  1.520
 R21  CAP  NAQ   single    1.342  0.020  1.342
 R21  NAQ  CAR   single    1.443  0.020  1.443
 R21  CAR  CAS   single    1.534  0.020  1.534
 R21  CAS  CAT   single    1.500  0.020  1.500
 R21  CAT  CAU   aromatic  1.392  0.020  1.392
 R21  CAU  CAV   aromatic  1.387  0.020  1.387
 R21  OAB  HOAB  single    0.850  0.020  0.980
 R21  CAD  HAD   single    0.930  0.020  1.080
 R21  CAE  HAE   single    0.930  0.020  1.080
 R21  CAG  HAG   single    0.930  0.020  1.080
 R21  CAH  HAH   single    0.930  0.020  1.080
 R21  NAK  HNAK  single    0.890  0.020  1.040
 R21  NAK  HNAA  single    0.890  0.020  1.040
 R21  CAM  HAM   single    0.930  0.020  1.080
 R21  CAO  HAO   single    0.970  0.020  1.090
 R21  CAO  HAOA  single    0.970  0.020  1.090
 R21  NAQ  HNAQ  single    0.860  0.020  1.020
 R21  CAR  HAR   single    0.970  0.020  1.090
 R21  CAR  HARA  single    0.970  0.020  1.090
 R21  CAS  HAS   single    0.970  0.020  1.090
 R21  CAS  HASA  single    0.970  0.020  1.090
 R21  CAU  HAU   single    0.930  0.020  1.080
 R21  CAV  HAV   single    0.930  0.020  1.080

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
 R21  CAL   CAC  CAD   117.76  3.000
 R21  CAL   CAC  OAB   123.84  3.000
 R21  CAD   CAC  OAB   118.40  3.000
 R21  HAD   CAD  CAE   120.38  3.000
 R21  HAD   CAD  CAC   118.96  3.000
 R21  CAE   CAD  CAC   120.66  3.000
 R21  HAE   CAE  CAN   119.83  3.000
 R21  HAE   CAE  CAD   118.84  3.000
 R21  CAN   CAE  CAD   121.33  3.000
 R21  HAG   CAG  CAT   119.78  3.000
 R21  HAG   CAG  CAH   119.18  3.000
 R21  CAT   CAG  CAH   121.04  3.000
 R21  HAH   CAH  CAI   121.05  3.000
 R21  HAH   CAH  CAG   119.86  3.000
 R21  CAI   CAH  CAG   119.09  3.000
 R21  CAV   CAI  SAJ   120.11  3.000
 R21  CAV   CAI  CAH   121.09  3.000
 R21  SAJ   CAI  CAH   118.80  3.000
 R21  OAW   SAJ  NAK   105.78  3.000
 R21  OAW   SAJ  CAI   109.45  3.000
 R21  NAK   SAJ  CAI   101.26  3.000
 R21  OAW   SAJ  OAA   118.29  3.000
 R21  NAK   SAJ  OAA   112.69  3.000
 R21  CAI   SAJ  OAA   108.03  3.000
 R21  HNAA  NAK  HNAK  110.23  3.000
 R21  HNAA  NAK  SAJ   112.76  3.000
 R21  HNAK  NAK  SAJ   111.47  3.000
 R21  CAM   CAL  CAC   121.64  3.000
 R21  CAM   CAL  CL    119.71  3.000
 R21  CAC   CAL  CL    118.65  3.000
 R21  HAM   CAM  CAN   120.32  3.000
 R21  HAM   CAM  CAL   119.35  3.000
 R21  CAN   CAM  CAL   120.33  3.000
 R21  CAO   CAN  CAM   120.80  3.000
 R21  CAO   CAN  CAE   120.88  3.000
 R21  CAM   CAN  CAE   118.28  3.000
 R21  HAOA  CAO  HAO   106.95  3.000
 R21  HAOA  CAO  CAP   111.51  3.000
 R21  HAO   CAO  CAP   107.48  3.000
 R21  HAOA  CAO  CAN   110.18  3.000
 R21  HAO   CAO  CAN   110.31  3.000
 R21  CAP   CAO  CAN   110.31  3.000
 R21  NAQ   CAP  CAO   115.33  3.000
 R21  NAQ   CAP  OAF   123.32  3.000
 R21  CAO   CAP  OAF   121.33  3.000
 R21  HNAQ  NAQ  CAR   117.75  3.000
 R21  HNAQ  NAQ  CAP   118.78  3.000
 R21  CAR   NAQ  CAP   123.27  3.000
 R21  HARA  CAR  HAR   107.14  3.000
 R21  HARA  CAR  CAS   110.04  3.000
 R21  HAR   CAR  CAS   109.86  3.000
 R21  HARA  CAR  NAQ   109.15  3.000
 R21  HAR   CAR  NAQ   107.84  3.000
 R21  CAS   CAR  NAQ   112.63  3.000
 R21  HASA  CAS  HAS   107.33  3.000
 R21  HASA  CAS  CAT   110.12  3.000
 R21  HAS   CAS  CAT   110.25  3.000
 R21  HASA  CAS  CAR   109.04  3.000
 R21  HAS   CAS  CAR   109.25  3.000
 R21  CAT   CAS  CAR   110.78  3.000
 R21  CAU   CAT  CAS   120.56  3.000
 R21  CAU   CAT  CAG   118.68  3.000
 R21  CAS   CAT  CAG   120.71  3.000
 R21  HAU   CAU  CAV   119.13  3.000
 R21  HAU   CAU  CAT   119.78  3.000
 R21  CAV   CAU  CAT   121.09  3.000
 R21  HAV   CAV  CAU   119.88  3.000
 R21  HAV   CAV  CAI   121.11  3.000
 R21  CAU   CAV  CAI   119.01  3.000
 R21  HOAB  OAB  CAC   111.29  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
 R21  CONST_01  CAN   CAE  CAD  CAC     0.00   0.0  0
 R21  CONST_02  CAN   CAM  CAL  CAC     0.00   0.0  0
 R21  CONST_03  CAM   CAL  CAC  CAD     0.00   0.0  0
 R21  CONST_04  CAM   CAN  CAE  CAD     0.00   0.0  0
 R21  CONST_05  CAL   CAC  CAD  CAE     0.00   0.0  0
 R21  CONST_06  CAL   CAM  CAN  CAE     0.00   0.0  0
 R21  CONST_07  CAV   CAI  CAH  CAG     0.00   0.0  0
 R21  CONST_08  CAV   CAU  CAT  CAG     0.00   0.0  0
 R21  CONST_09  CAU   CAT  CAG  CAH     0.00   0.0  0
 R21  CONST_10  CAU   CAV  CAI  CAH     0.00   0.0  0
 R21  CONST_11  CAT   CAG  CAH  CAI     0.00   0.0  0
 R21  CONST_12  CAT   CAU  CAV  CAI     0.00   0.0  0
 R21  CONST_13  CAD   CAC  CAL  CL    180.00   0.0  0
 R21  CONST_14  CAN   CAM  CAL  CL    180.00   0.0  0
 R21  CONST_15  CAE   CAD  CAC  OAB   180.00   0.0  0
 R21  CONST_16  CAM   CAL  CAC  OAB   180.00   0.0  0
 R21  CONST_17  CAO   CAN  CAE  CAD   180.00   0.0  0
 R21  CONST_18  SAJ   CAI  CAH  CAG   180.00   0.0  0
 R21  CONST_19  CAS   CAT  CAG  CAH   180.00   0.0  0
 R21  CONST_20  CAU   CAV  CAI  SAJ   180.00   0.0  0
 R21  CONST_21  CAO   CAN  CAM  CAL   180.00   0.0  0
 R21  CONST_22  CAV   CAU  CAT  CAS   180.00   0.0  0
 R21  CONST_23  HAE   CAE  CAD  CAC   180.00   0.0  0
 R21  CONST_24  HAM   CAM  CAL  CAC   180.00   0.0  0
 R21  CONST_25  HAU   CAU  CAT  CAG   180.00   0.0  0
 R21  CONST_26  HAV   CAV  CAI  CAH   180.00   0.0  0
 R21  CONST_27  HAG   CAG  CAH  CAI   180.00   0.0  0
 R21  CONST_28  HAD   CAD  CAC  CAL   180.00   0.0  0
 R21  CONST_29  HAH   CAH  CAG  CAT   180.00   0.0  0
 R21  CONST_30  CAR   NAQ  CAP  OAF     0.00   0.0  0
 R21  CONST_31  CAR   NAQ  CAP  CAO   180.00   0.0  0
 R21  CONST_32  HNAQ  NAQ  CAP  OAF   180.00   0.0  0
 R21  Var_01    CAH   CAI  SAJ  OAA  -166.39  30.0  2
 R21  Var_02    CAP   CAO  CAN  CAE    93.10  30.0  2
 R21  Var_03    CAR   CAS  CAT  CAG    93.11  30.0  2
 R21  Var_04    CAN   CAO  CAP  OAF    62.01  30.0  1
 R21  Var_05    CAT   CAS  CAR  NAQ   179.55  30.0  3
 R21  Var_06    HNAK  NAK  SAJ  CAI  -159.28  30.0  3
 R21  Var_07    CAS   CAR  NAQ  CAP    85.56  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
 R21  plan-1  CL    0.020
 R21  plan-1  CAC   0.020
 R21  plan-1  CAD   0.020
 R21  plan-1  CAE   0.020
 R21  plan-1  CAL   0.020
 R21  plan-1  CAM   0.020
 R21  plan-1  CAN   0.020
 R21  plan-1  CAO   0.020
 R21  plan-1  HAD   0.020
 R21  plan-1  HAE   0.020
 R21  plan-1  HAM   0.020
 R21  plan-1  OAB   0.020
 R21  plan-2  CAG   0.020
 R21  plan-2  CAH   0.020
 R21  plan-2  CAI   0.020
 R21  plan-2  SAJ   0.020
 R21  plan-2  CAS   0.020
 R21  plan-2  CAT   0.020
 R21  plan-2  CAU   0.020
 R21  plan-2  CAV   0.020
 R21  plan-2  HAG   0.020
 R21  plan-2  HAH   0.020
 R21  plan-2  HAU   0.020
 R21  plan-2  HAV   0.020
 R21  plan-3  CAO   0.020
 R21  plan-3  CAP   0.020
 R21  plan-3  NAQ   0.020
 R21  plan-3  CAR   0.020
 R21  plan-3  HNAQ  0.020
 R21  plan-3  OAF   0.020

