# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 05:24:12 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(CCCN[S](=O)(=O)c2ccsc2C(O)=O)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
 1MW  1MW  '3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid'  ligand  37  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1MW
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
 1MW  CAI  C  CR16   0  -0.303  -3.5623   0.9536  -0.9538
 1MW  CAK  C  CR16   0  -0.274  -4.8158   1.4234  -0.5892
 1MW  CAU  C  CR6    0  -0.116  -5.7842   0.5620  -0.0796
 1MW  CAR  C  C      0   0.393  -7.1642   1.0755   0.3066
 1MW  OAE  O  OC    -1  -0.596  -7.9742   0.2324   0.7394
 1MW  OAA  O  O      0  -0.596  -7.3700   2.2956   0.1552
 1MW  CAL  C  CR16   0  -0.275  -5.4546  -0.7845   0.0587
 1MW  CAJ  C  CR16   0  -0.301  -4.2012  -1.2549  -0.3048
 1MW  CAT  C  CR6    0   0.128  -3.2352  -0.3939  -0.8215
 1MW  CAO  C  CH2    0  -0.510  -1.8672  -0.8947  -1.1891
 1MW  CAM  C  CH2    0  -0.446  -0.9173  -0.8984   0.0084
 1MW  CAN  C  CH2    0  -0.280   0.4709  -1.3767  -0.3847
 1MW  NAP  N  NC1    0  -0.746   1.3227  -1.4054   0.8047
 1MW  SAX  S  S      0   1.365   2.9149  -1.7318   0.5852
 1MW  OAC  O  OS     0  -0.661   3.5332  -1.7824   1.8988
 1MW  OAD  O  OS     0  -0.669   3.0194  -2.8972  -0.2831
 1MW  CAV  C  CR5    0  -0.139   3.6076  -0.3735  -0.3152
 1MW  CAH  C  CR15   0  -0.165   4.3530  -0.5962  -1.5039
 1MW  CAG  C  CR15   0  -0.465   4.8361   0.5678  -2.0185
 1MW  SAQ  S  S2     0   0.273   4.3893   1.9162  -1.0701
 1MW  CAW  C  CR5    0  -0.331   3.5305   0.9472   0.0504
 1MW  CAS  C  C      0   0.447   2.8456   1.6718   1.1869
 1MW  OAF  O  OC    -1  -0.564   3.0979   2.8822   1.2531
 1MW  OAB  O  O      0  -0.577   2.0987   1.0028   1.9300
 1MW  H1   H  HCR6   0   0.238  -2.8263   1.6429  -1.3535
 1MW  H2   H  HCR6   0   0.239  -5.0478   2.4739  -0.7062
 1MW  H4   H  HCR6   0   0.238  -6.1919  -1.4728   0.4517
 1MW  H5   H  HCR6   0   0.238  -3.9703  -2.3088  -0.1925
 1MW  H6   H  HCH2   0   0.244  -1.9385  -1.9079  -1.5942
 1MW  H7   H  HCH2   0   0.244  -1.4475  -0.2686  -1.9811
 1MW  H8   H  HCH2   0   0.236  -0.8536   0.1119   0.4241
 1MW  H9   H  HCH2   0   0.242  -1.3168  -1.5414   0.7970
 1MW  H10  H  HCH2   0   0.252   0.4116  -2.3819  -0.8025
 1MW  H11  H  HCH2   0   0.230   0.8731  -0.7182  -1.1652
 1MW  H12  H  HNC1   0   0.419   1.2878  -0.5269   1.3422
 1MW  H13  H  HCR5   0   0.286   4.5198  -1.5659  -1.9478
 1MW  H14  H  HCR5   0   0.304   5.4321   0.6895  -2.9099

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
 1MW  OAA  CAR  deloc     1.247  0.020  1.247
 1MW  CAK  CAI  aromatic  1.387  0.020  1.387
 1MW  CAK  CAU  aromatic  1.393  0.020  1.393
 1MW  CAI  CAT  aromatic  1.393  0.020  1.393
 1MW  CAR  CAU  single    1.522  0.020  1.522
 1MW  CAR  OAE  deloc     1.247  0.020  1.247
 1MW  CAU  CAL  aromatic  1.393  0.020  1.393
 1MW  CAT  CAO  single    1.502  0.020  1.502
 1MW  CAT  CAJ  aromatic  1.393  0.020  1.393
 1MW  CAO  CAM  single    1.528  0.020  1.528
 1MW  CAL  CAJ  aromatic  1.387  0.020  1.387
 1MW  CAM  CAN  single    1.520  0.020  1.520
 1MW  OAC  SAX  double    1.453  0.020  1.453
 1MW  CAN  NAP  single    1.463  0.020  1.463
 1MW  NAP  SAX  single    1.640  0.020  1.640
 1MW  SAX  OAD  double    1.457  0.020  1.457
 1MW  SAX  CAV  single    1.771  0.020  1.771
 1MW  CAH  CAV  aromatic  1.421  0.020  1.421
 1MW  CAH  CAG  aromatic  1.361  0.020  1.361
 1MW  CAV  CAW  aromatic  1.373  0.020  1.373
 1MW  CAG  SAQ  aromatic  1.708  0.020  1.708
 1MW  OAB  CAS  deloc     1.248  0.020  1.248
 1MW  CAW  CAS  single    1.512  0.020  1.512
 1MW  CAW  SAQ  aromatic  1.712  0.020  1.712
 1MW  CAS  OAF  deloc     1.238  0.020  1.238
 1MW  CAI  H1   single    0.930  0.020  1.080
 1MW  CAK  H2   single    0.930  0.020  1.080
 1MW  CAL  H4   single    0.930  0.020  1.080
 1MW  CAJ  H5   single    0.930  0.020  1.080
 1MW  CAO  H6   single    0.970  0.020  1.090
 1MW  CAO  H7   single    0.970  0.020  1.090
 1MW  CAM  H8   single    0.970  0.020  1.090
 1MW  CAM  H9   single    0.970  0.020  1.090
 1MW  CAN  H10  single    0.970  0.020  1.090
 1MW  CAN  H11  single    0.970  0.020  1.090
 1MW  NAP  H12  single    0.890  0.020  1.040
 1MW  CAH  H13  single    0.930  0.020  1.080
 1MW  CAG  H14  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
 1MW  H1   CAI  CAT  119.37  3.000
 1MW  H1   CAI  CAK  119.65  3.000
 1MW  CAT  CAI  CAK  120.98  3.000
 1MW  H2   CAK  CAU  119.40  3.000
 1MW  H2   CAK  CAI  119.60  3.000
 1MW  CAU  CAK  CAI  121.00  3.000
 1MW  CAL  CAU  CAR  121.02  3.000
 1MW  CAL  CAU  CAK  118.01  3.000
 1MW  CAR  CAU  CAK  120.97  3.000
 1MW  OAA  CAR  OAE  126.64  3.000
 1MW  OAE  CAR  CAU  116.68  3.000
 1MW  OAA  CAR  CAU  116.68  3.000
 1MW  H4   CAL  CAJ  119.67  3.000
 1MW  H4   CAL  CAU  119.31  3.000
 1MW  CAJ  CAL  CAU  121.02  3.000
 1MW  H5   CAJ  CAT  119.42  3.000
 1MW  H5   CAJ  CAL  119.64  3.000
 1MW  CAT  CAJ  CAL  120.93  3.000
 1MW  CAO  CAT  CAJ  121.06  3.000
 1MW  CAJ  CAT  CAI  118.05  3.000
 1MW  CAO  CAT  CAI  120.87  3.000
 1MW  H7   CAO  H6   106.69  3.000
 1MW  H7   CAO  CAM  109.29  3.000
 1MW  H6   CAO  CAM  109.19  3.000
 1MW  H7   CAO  CAT  109.62  3.000
 1MW  H6   CAO  CAT  109.89  3.000
 1MW  CAM  CAO  CAT  112.02  3.000
 1MW  H9   CAM  H8   106.88  3.000
 1MW  H9   CAM  CAN  109.59  3.000
 1MW  H8   CAM  CAN  109.61  3.000
 1MW  H9   CAM  CAO  109.84  3.000
 1MW  H8   CAM  CAO  109.36  3.000
 1MW  CAN  CAM  CAO  111.45  3.000
 1MW  H11  CAN  H10  107.49  3.000
 1MW  H11  CAN  NAP  112.12  3.000
 1MW  H10  CAN  NAP  108.97  3.000
 1MW  H11  CAN  CAM  109.26  3.000
 1MW  H10  CAN  CAM  109.86  3.000
 1MW  NAP  CAN  CAM  109.12  3.000
 1MW  H12  NAP  SAX  105.80  3.000
 1MW  H12  NAP  CAN  112.80  3.000
 1MW  SAX  NAP  CAN  117.40  3.000
 1MW  CAV  SAX  OAD  106.41  3.000
 1MW  CAV  SAX  OAC  108.66  3.000
 1MW  OAD  SAX  OAC  118.71  3.000
 1MW  CAV  SAX  NAP  107.17  3.000
 1MW  OAD  SAX  NAP  107.97  3.000
 1MW  OAC  SAX  NAP  107.41  3.000
 1MW  CAW  CAV  CAH  113.78  3.000
 1MW  CAW  CAV  SAX  125.50  3.000
 1MW  CAH  CAV  SAX  120.70  3.000
 1MW  H13  CAH  CAG  123.90  3.000
 1MW  H13  CAH  CAV  124.48  3.000
 1MW  CAG  CAH  CAV  111.62  3.000
 1MW  H14  CAG  SAQ  120.94  3.000
 1MW  H14  CAG  CAH  127.21  3.000
 1MW  SAQ  CAG  CAH  111.85  3.000
 1MW  CAW  SAQ  CAG   92.74  3.000
 1MW  CAS  CAW  SAQ  116.61  3.000
 1MW  SAQ  CAW  CAV  110.00  3.000
 1MW  CAS  CAW  CAV  133.38  3.000
 1MW  OAB  CAS  OAF  127.88  3.000
 1MW  OAF  CAS  CAW  114.61  3.000
 1MW  OAB  CAS  CAW  117.50  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
 1MW  CONST_01  CAL  CAU  CAK  CAI     0.00   0.0  0
 1MW  CONST_02  CAL  CAJ  CAT  CAI     0.00   0.0  0
 1MW  CONST_03  CAJ  CAT  CAI  CAK     0.00   0.0  0
 1MW  CONST_04  CAJ  CAL  CAU  CAK     0.00   0.0  0
 1MW  CONST_05  CAT  CAI  CAK  CAU     0.00   0.0  0
 1MW  CONST_06  CAT  CAJ  CAL  CAU     0.00   0.0  0
 1MW  CONST_07  SAQ  CAG  CAH  CAV     0.00   0.0  0
 1MW  CONST_08  CAG  SAQ  CAW  CAV     0.00   0.0  0
 1MW  CONST_09  SAQ  CAW  CAV  CAH     0.00   0.0  0
 1MW  CONST_10  CAW  SAQ  CAG  CAH     0.00   0.0  0
 1MW  CONST_11  CAW  CAV  CAH  CAG     0.00   0.0  0
 1MW  CONST_12  CAR  CAU  CAK  CAI   180.00   0.0  0
 1MW  CONST_13  CAO  CAT  CAI  CAK   180.00   0.0  0
 1MW  CONST_14  CAJ  CAL  CAU  CAR   180.00   0.0  0
 1MW  CONST_15  CAO  CAT  CAJ  CAL   180.00   0.0  0
 1MW  CONST_16  CAG  CAH  CAV  SAX   180.00   0.0  0
 1MW  CONST_17  SAQ  CAW  CAV  SAX   180.00   0.0  0
 1MW  CONST_18  CAS  CAW  CAV  CAH   180.00   0.0  0
 1MW  CONST_19  CAS  CAW  SAQ  CAG   180.00   0.0  0
 1MW  CONST_20  H5   CAJ  CAT  CAI   180.00   0.0  0
 1MW  CONST_21  H4   CAL  CAU  CAK   180.00   0.0  0
 1MW  CONST_22  H1   CAI  CAK  CAU   180.00   0.0  0
 1MW  CONST_23  H2   CAK  CAU  CAL   180.00   0.0  0
 1MW  CONST_24  H14  CAG  CAH  CAV   180.00   0.0  0
 1MW  CONST_25  H13  CAH  CAG  SAQ   180.00   0.0  0
 1MW  Var_01    CAM  CAO  CAT  CAI    92.18  30.0  2
 1MW  Var_02    OAA  CAR  CAU  CAK    -0.68  30.0  2
 1MW  Var_03    CAH  CAV  SAX  NAP  -127.65  30.0  2
 1MW  Var_04    OAB  CAS  CAW  CAV    -6.31  30.0  2
 1MW  Var_05    CAN  CAM  CAO  CAT  -178.69  30.0  3
 1MW  Var_06    CAV  SAX  NAP  CAN    66.62  30.0  3
 1MW  Var_07    NAP  CAN  CAM  CAO  -178.01  30.0  3
 1MW  Var_08    SAX  NAP  CAN  CAM  -173.31  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
 1MW  plan-1  SAX  0.020
 1MW  plan-1  CAV  0.020
 1MW  plan-1  CAH  0.020
 1MW  plan-1  CAG  0.020
 1MW  plan-1  SAQ  0.020
 1MW  plan-1  CAW  0.020
 1MW  plan-1  CAS  0.020
 1MW  plan-1  H13  0.020
 1MW  plan-1  H14  0.020
 1MW  plan-2  CAI  0.020
 1MW  plan-2  CAK  0.020
 1MW  plan-2  CAU  0.020
 1MW  plan-2  CAR  0.020
 1MW  plan-2  CAL  0.020
 1MW  plan-2  CAJ  0.020
 1MW  plan-2  CAT  0.020
 1MW  plan-2  CAO  0.020
 1MW  plan-2  H1   0.020
 1MW  plan-2  H2   0.020
 1MW  plan-2  H4   0.020
 1MW  plan-2  H5   0.020
 1MW  plan-3  CAU  0.020
 1MW  plan-3  CAR  0.020
 1MW  plan-3  OAE  0.020
 1MW  plan-3  OAA  0.020
 1MW  plan-4  CAW  0.020
 1MW  plan-4  CAS  0.020
 1MW  plan-4  OAF  0.020
 1MW  plan-4  OAB  0.020

