# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 00:04:20 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(CCN[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
 1MU  1MU  '3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid'  ligand  34  23  .  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_1MU
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
 1MU  CAI  C  CR16   0  -0.293  -3.4116   1.5447   0.0309
 1MU  CAK  C  CR16   0  -0.275  -4.6439   0.9952   0.3509
 1MU  CAT  C  CR6    0  -0.112  -5.0232  -0.2529  -0.1381
 1MU  CAQ  C  C      0   0.393  -6.3808  -0.8489   0.2075
 1MU  OAE  O  OC    -1  -0.595  -6.6414  -1.9665  -0.2788
 1MU  OAA  O  O      0  -0.595  -7.1169  -0.1678   0.9479
 1MU  CAL  C  CR16   0  -0.275  -4.1269  -0.9345  -0.9563
 1MU  CAJ  C  CR16   0  -0.301  -2.8922  -0.3871  -1.2757
 1MU  CAS  C  CR6    0   0.114  -2.5158   0.8623  -0.7898
 1MU  CAN  C  CH2    0  -0.529  -1.1686   1.4460  -1.1089
 1MU  CAM  C  CH2    0  -0.278  -0.1759   1.1913   0.0219
 1MU  NAO  N  NC1    0  -0.747   1.1137   1.7771  -0.3435
 1MU  SAW  S  S      0   1.366   2.3447   1.6413   0.7338
 1MU  OAC  O  OS     0  -0.661   3.4829   2.3522   0.1774
 1MU  OAD  O  OS     0  -0.668   1.8443   2.0370   2.0435
 1MU  CAU  C  CR5    0  -0.140   2.7519  -0.0764   0.8467
 1MU  CAH  C  CR15   0  -0.166   2.7946  -0.7354   2.1039
 1MU  CAG  C  CR15   0  -0.465   3.1798  -2.0349   1.9755
 1MU  SAP  S  S2     0   0.273   3.4880  -2.4485   0.3470
 1MU  CAV  C  CR5    0  -0.329   3.0970  -0.8785  -0.2120
 1MU  CAR  C  C      0   0.446   3.1726  -0.6549  -1.7052
 1MU  OAF  O  OC    -1  -0.564   3.6799  -1.5893  -2.3399
 1MU  OAB  O  O      0  -0.577   2.7168   0.4172  -2.1528
 1MU  H1   H  HCR6   0   0.242  -3.1440   2.5208   0.4204
 1MU  H2   H  HCR6   0   0.241  -5.3248   1.5433   0.9883
 1MU  H4   H  HCR6   0   0.240  -4.3988  -1.9048  -1.3507
 1MU  H5   H  HCR6   0   0.242  -2.2135  -0.9367  -1.9182
 1MU  H6   H  HCH2   0   0.251  -0.7845   1.0093  -2.0343
 1MU  H7   H  HCH2   0   0.256  -1.2488   2.5230  -1.2728
 1MU  H8   H  HCH2   0   0.259  -0.5346   1.6608   0.9375
 1MU  H9   H  HCH2   0   0.238  -0.1025   0.1132   0.2083
 1MU  H10  H  HNC1   0   0.419   1.4785   1.4084  -1.2339
 1MU  H11  H  HCR5   0   0.286   2.5539  -0.2693   3.0472
 1MU  H12  H  HCR5   0   0.304   3.2958  -2.7624   2.7639

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
 1MU  OAA  CAQ  deloc     1.247  0.020  1.247
 1MU  OAE  CAQ  deloc     1.246  0.020  1.246
 1MU  CAQ  CAT  single    1.522  0.020  1.522
 1MU  CAT  CAK  aromatic  1.393  0.020  1.393
 1MU  CAT  CAL  aromatic  1.392  0.020  1.392
 1MU  CAK  CAI  aromatic  1.387  0.020  1.387
 1MU  CAL  CAJ  aromatic  1.388  0.020  1.388
 1MU  CAI  CAS  aromatic  1.393  0.020  1.393
 1MU  CAJ  CAS  aromatic  1.392  0.020  1.392
 1MU  CAS  CAN  single    1.503  0.020  1.503
 1MU  CAN  CAM  single    1.526  0.020  1.526
 1MU  OAC  SAW  double    1.453  0.020  1.453
 1MU  CAM  NAO  single    1.463  0.020  1.463
 1MU  OAD  SAW  double    1.457  0.020  1.457
 1MU  SAW  NAO  single    1.641  0.020  1.641
 1MU  SAW  CAU  single    1.769  0.020  1.769
 1MU  CAH  CAU  aromatic  1.420  0.020  1.420
 1MU  CAH  CAG  aromatic  1.361  0.020  1.361
 1MU  CAU  CAV  aromatic  1.372  0.020  1.372
 1MU  CAG  SAP  aromatic  1.708  0.020  1.708
 1MU  OAB  CAR  deloc     1.248  0.020  1.248
 1MU  CAV  CAR  single    1.512  0.020  1.512
 1MU  CAV  SAP  aromatic  1.712  0.020  1.712
 1MU  CAR  OAF  deloc     1.238  0.020  1.238
 1MU  CAI  H1   single    0.930  0.020  1.080
 1MU  CAK  H2   single    0.930  0.020  1.080
 1MU  CAL  H4   single    0.930  0.020  1.080
 1MU  CAJ  H5   single    0.930  0.020  1.080
 1MU  CAN  H6   single    0.970  0.020  1.090
 1MU  CAN  H7   single    0.970  0.020  1.090
 1MU  CAM  H8   single    0.970  0.020  1.090
 1MU  CAM  H9   single    0.970  0.020  1.090
 1MU  NAO  H10  single    0.890  0.020  1.040
 1MU  CAH  H11  single    0.930  0.020  1.080
 1MU  CAG  H12  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
 1MU  H1   CAI  CAS  119.58  3.000
 1MU  H1   CAI  CAK  119.54  3.000
 1MU  CAS  CAI  CAK  120.87  3.000
 1MU  H2   CAK  CAT  119.29  3.000
 1MU  H2   CAK  CAI  119.64  3.000
 1MU  CAT  CAK  CAI  121.06  3.000
 1MU  CAL  CAT  CAQ  121.06  3.000
 1MU  CAL  CAT  CAK  118.02  3.000
 1MU  CAQ  CAT  CAK  120.92  3.000
 1MU  OAA  CAQ  OAE  126.74  3.000
 1MU  OAE  CAQ  CAT  116.67  3.000
 1MU  OAA  CAQ  CAT  116.59  3.000
 1MU  H4   CAL  CAJ  119.56  3.000
 1MU  H4   CAL  CAT  119.44  3.000
 1MU  CAJ  CAL  CAT  121.00  3.000
 1MU  H5   CAJ  CAS  119.50  3.000
 1MU  H5   CAJ  CAL  119.56  3.000
 1MU  CAS  CAJ  CAL  120.94  3.000
 1MU  CAN  CAS  CAJ  121.12  3.000
 1MU  CAN  CAS  CAI  120.75  3.000
 1MU  CAJ  CAS  CAI  118.11  3.000
 1MU  H7   CAN  H6   107.02  3.000
 1MU  H7   CAN  CAM  108.88  3.000
 1MU  H6   CAN  CAM  109.39  3.000
 1MU  H7   CAN  CAS  110.43  3.000
 1MU  H6   CAN  CAS  109.86  3.000
 1MU  CAM  CAN  CAS  111.17  3.000
 1MU  H9   CAM  H8   107.62  3.000
 1MU  H9   CAM  NAO  112.16  3.000
 1MU  H8   CAM  NAO  109.12  3.000
 1MU  H9   CAM  CAN  109.49  3.000
 1MU  H8   CAM  CAN  109.66  3.000
 1MU  NAO  CAM  CAN  108.76  3.000
 1MU  H10  NAO  SAW  105.78  3.000
 1MU  H10  NAO  CAM  112.62  3.000
 1MU  SAW  NAO  CAM  117.65  3.000
 1MU  CAU  SAW  OAD  106.59  3.000
 1MU  CAU  SAW  OAC  108.62  3.000
 1MU  OAD  SAW  OAC  118.72  3.000
 1MU  CAU  SAW  NAO  107.15  3.000
 1MU  OAD  SAW  NAO  108.06  3.000
 1MU  OAC  SAW  NAO  107.20  3.000
 1MU  CAV  CAU  CAH  113.84  3.000
 1MU  CAV  CAU  SAW  125.19  3.000
 1MU  CAH  CAU  SAW  120.93  3.000
 1MU  H11  CAH  CAG  123.90  3.000
 1MU  H11  CAH  CAU  124.51  3.000
 1MU  CAG  CAH  CAU  111.59  3.000
 1MU  H12  CAG  SAP  120.92  3.000
 1MU  H12  CAG  CAH  127.23  3.000
 1MU  SAP  CAG  CAH  111.85  3.000
 1MU  CAV  SAP  CAG   92.75  3.000
 1MU  CAR  CAV  SAP  116.54  3.000
 1MU  SAP  CAV  CAU  109.97  3.000
 1MU  CAR  CAV  CAU  133.48  3.000
 1MU  OAB  CAR  OAF  127.88  3.000
 1MU  OAF  CAR  CAV  114.53  3.000
 1MU  OAB  CAR  CAV  117.58  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
 1MU  CONST_01  CAL  CAT  CAK  CAI     0.00   0.0  0
 1MU  CONST_02  CAL  CAJ  CAS  CAI     0.00   0.0  0
 1MU  CONST_03  CAJ  CAL  CAT  CAK     0.00   0.0  0
 1MU  CONST_04  CAJ  CAS  CAI  CAK     0.00   0.0  0
 1MU  CONST_05  CAS  CAI  CAK  CAT     0.00   0.0  0
 1MU  CONST_06  CAS  CAJ  CAL  CAT     0.00   0.0  0
 1MU  CONST_07  SAP  CAG  CAH  CAU     0.00   0.0  0
 1MU  CONST_08  CAG  SAP  CAV  CAU     0.00   0.0  0
 1MU  CONST_09  SAP  CAV  CAU  CAH     0.00   0.0  0
 1MU  CONST_10  CAV  SAP  CAG  CAH     0.00   0.0  0
 1MU  CONST_11  CAV  CAU  CAH  CAG     0.00   0.0  0
 1MU  CONST_12  CAQ  CAT  CAK  CAI   180.00   0.0  0
 1MU  CONST_13  CAN  CAS  CAI  CAK   180.00   0.0  0
 1MU  CONST_14  CAJ  CAL  CAT  CAQ   180.00   0.0  0
 1MU  CONST_15  CAN  CAS  CAJ  CAL   180.00   0.0  0
 1MU  CONST_16  CAG  CAH  CAU  SAW   180.00   0.0  0
 1MU  CONST_17  SAP  CAV  CAU  SAW   180.00   0.0  0
 1MU  CONST_18  CAR  CAV  CAU  CAH   180.00   0.0  0
 1MU  CONST_19  CAR  CAV  SAP  CAG   180.00   0.0  0
 1MU  CONST_20  H5   CAJ  CAS  CAI   180.00   0.0  0
 1MU  CONST_21  H4   CAL  CAT  CAK   180.00   0.0  0
 1MU  CONST_22  H1   CAI  CAK  CAT   180.00   0.0  0
 1MU  CONST_23  H2   CAK  CAT  CAL   180.00   0.0  0
 1MU  CONST_24  H12  CAG  CAH  CAU   180.00   0.0  0
 1MU  CONST_25  H11  CAH  CAG  SAP   180.00   0.0  0
 1MU  Var_01    CAM  CAN  CAS  CAI    81.31  30.0  2
 1MU  Var_02    OAA  CAQ  CAT  CAK    -0.39  30.0  2
 1MU  Var_03    CAH  CAU  SAW  NAO  -126.75  30.0  2
 1MU  Var_04    OAB  CAR  CAV  CAU    -8.59  30.0  2
 1MU  Var_05    NAO  CAM  CAN  CAS   179.89  30.0  3
 1MU  Var_06    CAU  SAW  NAO  CAM    66.41  30.0  2
 1MU  Var_07    SAW  NAO  CAM  CAN   179.40  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
 1MU  plan-1  SAW  0.020
 1MU  plan-1  CAU  0.020
 1MU  plan-1  CAH  0.020
 1MU  plan-1  CAG  0.020
 1MU  plan-1  SAP  0.020
 1MU  plan-1  CAV  0.020
 1MU  plan-1  CAR  0.020
 1MU  plan-1  H11  0.020
 1MU  plan-1  H12  0.020
 1MU  plan-2  CAI  0.020
 1MU  plan-2  CAK  0.020
 1MU  plan-2  CAT  0.020
 1MU  plan-2  CAQ  0.020
 1MU  plan-2  CAL  0.020
 1MU  plan-2  CAJ  0.020
 1MU  plan-2  CAS  0.020
 1MU  plan-2  CAN  0.020
 1MU  plan-2  H1   0.020
 1MU  plan-2  H2   0.020
 1MU  plan-2  H4   0.020
 1MU  plan-2  H5   0.020
 1MU  plan-3  CAT  0.020
 1MU  plan-3  CAQ  0.020
 1MU  plan-3  OAE  0.020
 1MU  plan-3  OAA  0.020
 1MU  plan-4  CAV  0.020
 1MU  plan-4  CAR  0.020
 1MU  plan-4  OAF  0.020
 1MU  plan-4  OAB  0.020

