# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:32:46 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: tert-butyl [4-(4-sulfamoylphenoxy)butyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[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
 3O1  3O1  'tert-butyl [4-(4-sulfamoylphenoxy)butyl]carbamate'  ligand  47  23  .  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_3O1
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
 3O1  CAA  C  CH3   0  -0.670   8.4317  -0.0099  -1.4738
 3O1  CAV  C  CT    0   0.192   8.1071   0.4219  -0.0483
 3O1  CAB  C  CH3   0  -0.673   8.6940  -0.5381   0.9800
 3O1  CAC  C  CH3   0  -0.658   8.6409   1.8285   0.1981
 3O1  OAR  O  O2    0  -0.506   6.6776   0.5807   0.1397
 3O1  CAS  C  C     0   0.758   5.8142  -0.4296   0.0211
 3O1  OAE  O  O     0  -0.524   6.0983  -1.5776  -0.2604
 3O1  NAP  N  NH1   0  -0.666   4.5582   0.0029   0.2437
 3O1  CAN  C  CH2   0  -0.234   3.4215  -0.8907   0.2586
 3O1  CAL  C  CH2   0  -0.478   2.1284  -0.0960   0.1719
 3O1  CAM  C  CH2   0  -0.461   0.9072  -1.0068   0.1857
 3O1  CAO  C  CH2   0  -0.177  -0.3694  -0.1982   0.1005
 3O1  OAQ  O  O2    0  -0.464  -1.4674  -1.1034   0.1055
 3O1  CAT  C  CR6   0   0.410  -2.7129  -0.6237   0.0530
 3O1  CAH  C  CR16  0  -0.374  -3.0320   0.7325  -0.0030
 3O1  CAJ  C  CR16  0  -0.216  -4.3606   1.1280  -0.0512
 3O1  CAU  C  CR6   0  -0.240  -5.3671   0.1777  -0.0480
 3O1  SAW  S  S     0   1.358  -7.0551   0.6715  -0.1006
 3O1  OAF  O  OS    0  -0.671  -7.8498  -0.1880   0.7665
 3O1  OAG  O  OS    0  -0.656  -7.1122   2.1110   0.1231
 3O1  NAD  N  NC2   0  -0.887  -7.4703   0.2464  -1.6443
 3O1  CAK  C  CR16  0  -0.201  -5.0572  -1.1806   0.0075
 3O1  CAI  C  CR16  0  -0.337  -3.7404  -1.5771   0.0577
 3O1  H1   H  HCH3  0   0.233   9.5092   0.0545  -1.6294
 3O1  H2   H  HCH3  0   0.245   8.1274  -1.0338  -1.6760
 3O1  H3   H  HCH3  0   0.234   7.9528   0.6473  -2.2015
 3O1  H4   H  HCH3  0   0.233   9.7827  -0.4919   0.9289
 3O1  H5   H  HCH3  0   0.235   8.3992  -0.2549   1.9918
 3O1  H6   H  HCH3  0   0.246   8.3962  -1.5695   0.8056
 3O1  H7   H  HCH3  0   0.236   8.2167   2.5437  -0.5084
 3O1  H8   H  HCH3  0   0.236   8.4144   2.1694   1.2097
 3O1  H9   H  HCH3  0   0.229   9.7238   1.8424   0.0766
 3O1  H10  H  HNH1  0   0.395   4.4254   0.9458   0.5731
 3O1  H11  H  HCH2  0   0.236   3.4889  -1.5736  -0.5901
 3O1  H12  H  HCH2  0   0.227   3.4167  -1.5066   1.1650
 3O1  H13  H  HCH2  0   0.236   2.0715   0.6046   1.0112
 3O1  H14  H  HCH2  0   0.240   0.9566  -1.7024  -0.6563
 3O1  H15  H  HCH2  0   0.231  -0.4426   0.4891   0.9505
 3O1  H16  H  HCH2  0   0.231  -0.3791   0.4015  -0.8163
 3O1  H17  H  HCR6  0   0.294  -2.2677   1.4960  -0.0081
 3O1  H18  H  HCR6  0   0.285  -4.5914   2.1837  -0.0908
 3O1  H19  H  HNC2  0   0.417  -8.4794   0.2111  -1.7584
 3O1  H20  H  HNC2  0   0.413  -7.0647   0.8628  -2.3414
 3O1  H21  H  HCR6  0   0.286  -5.8376  -1.9297   0.0111
 3O1  H22  H  HCR6  0   0.278  -3.4909  -2.6293   0.1030
 3O1  H23  H  HCH2  0   0.239   2.1347   0.5056  -0.7418
 3O1  H24  H  HCH2  0   0.240   0.9012  -1.6058   1.1006

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
 3O1  CAA  CAV  single    1.524  0.020  1.524
 3O1  CAB  CAV  single    1.524  0.020  1.524
 3O1  CAM  CAO  single    1.514  0.020  1.514
 3O1  CAM  CAL  single    1.524  0.020  1.524
 3O1  OAQ  CAO  single    1.423  0.020  1.423
 3O1  OAQ  CAT  single    1.336  0.020  1.336
 3O1  CAV  CAC  single    1.524  0.020  1.524
 3O1  CAV  OAR  single    1.451  0.020  1.451
 3O1  CAN  CAL  single    1.520  0.020  1.520
 3O1  CAN  NAP  single    1.446  0.020  1.446
 3O1  OAE  CAS  double    1.216  0.020  1.216
 3O1  CAS  OAR  single    1.334  0.020  1.334
 3O1  CAS  NAP  single    1.347  0.020  1.347
 3O1  CAT  CAI  aromatic  1.402  0.020  1.402
 3O1  CAT  CAH  aromatic  1.394  0.020  1.394
 3O1  CAI  CAK  aromatic  1.376  0.020  1.376
 3O1  CAH  CAJ  aromatic  1.387  0.020  1.387
 3O1  CAK  CAU  aromatic  1.394  0.020  1.394
 3O1  CAJ  CAU  aromatic  1.384  0.020  1.384
 3O1  CAU  SAW  single    1.760  0.020  1.760
 3O1  NAD  SAW  single    1.654  0.020  1.654
 3O1  SAW  OAG  double    1.458  0.020  1.458
 3O1  SAW  OAF  double    1.457  0.020  1.457
 3O1  CAA  H1   single    0.970  0.020  1.090
 3O1  CAA  H2   single    0.970  0.020  1.090
 3O1  CAA  H3   single    0.970  0.020  1.090
 3O1  CAB  H4   single    0.970  0.020  1.090
 3O1  CAB  H5   single    0.970  0.020  1.090
 3O1  CAB  H6   single    0.970  0.020  1.090
 3O1  CAC  H7   single    0.970  0.020  1.090
 3O1  CAC  H8   single    0.970  0.020  1.090
 3O1  CAC  H9   single    0.970  0.020  1.090
 3O1  NAP  H10  single    0.860  0.020  1.020
 3O1  CAN  H11  single    0.970  0.020  1.090
 3O1  CAN  H12  single    0.970  0.020  1.090
 3O1  CAL  H13  single    0.970  0.020  1.090
 3O1  CAM  H14  single    0.970  0.020  1.090
 3O1  CAO  H15  single    0.970  0.020  1.090
 3O1  CAO  H16  single    0.970  0.020  1.090
 3O1  CAH  H17  single    0.930  0.020  1.080
 3O1  CAJ  H18  single    0.930  0.020  1.080
 3O1  NAD  H19  single    0.890  0.020  1.040
 3O1  NAD  H20  single    0.890  0.020  1.040
 3O1  CAK  H21  single    0.930  0.020  1.080
 3O1  CAI  H22  single    0.930  0.020  1.080
 3O1  CAL  H23  single    0.970  0.020  1.090
 3O1  CAM  H24  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
 3O1  H3   CAA  H2   108.68  3.000
 3O1  H3   CAA  H1   107.63  3.000
 3O1  H2   CAA  H1   107.80  3.000
 3O1  H3   CAA  CAV  111.07  3.000
 3O1  H2   CAA  CAV  112.40  3.000
 3O1  H1   CAA  CAV  109.09  3.000
 3O1  OAR  CAV  CAC  102.89  3.000
 3O1  OAR  CAV  CAB  111.16  3.000
 3O1  CAC  CAV  CAB  109.71  3.000
 3O1  OAR  CAV  CAA  111.22  3.000
 3O1  CAC  CAV  CAA  109.75  3.000
 3O1  CAB  CAV  CAA  111.74  3.000
 3O1  H6   CAB  H5   108.71  3.000
 3O1  H6   CAB  H4   107.82  3.000
 3O1  H5   CAB  H4   107.58  3.000
 3O1  H6   CAB  CAV  112.56  3.000
 3O1  H5   CAB  CAV  110.98  3.000
 3O1  H4   CAB  CAV  109.03  3.000
 3O1  H9   CAC  H8   107.79  3.000
 3O1  H9   CAC  H7   107.80  3.000
 3O1  H8   CAC  H7   108.35  3.000
 3O1  H9   CAC  CAV  109.98  3.000
 3O1  H8   CAC  CAV  111.43  3.000
 3O1  H7   CAC  CAV  111.35  3.000
 3O1  CAS  OAR  CAV  122.91  3.000
 3O1  NAP  CAS  OAE  124.02  3.000
 3O1  NAP  CAS  OAR  110.22  3.000
 3O1  OAE  CAS  OAR  125.76  3.000
 3O1  H10  NAP  CAN  118.12  3.000
 3O1  H10  NAP  CAS  118.52  3.000
 3O1  CAN  NAP  CAS  122.43  3.000
 3O1  H12  CAN  H11  106.97  3.000
 3O1  H12  CAN  CAL  109.70  3.000
 3O1  H11  CAN  CAL  109.59  3.000
 3O1  H12  CAN  NAP  111.06  3.000
 3O1  H11  CAN  NAP  109.28  3.000
 3O1  CAL  CAN  NAP  110.18  3.000
 3O1  H23  CAL  H13  106.78  3.000
 3O1  H23  CAL  CAM  109.93  3.000
 3O1  H13  CAL  CAM  109.51  3.000
 3O1  H23  CAL  CAN  109.28  3.000
 3O1  H13  CAL  CAN  109.58  3.000
 3O1  CAM  CAL  CAN  111.64  3.000
 3O1  H24  CAM  H14  107.23  3.000
 3O1  H24  CAM  CAO  109.58  3.000
 3O1  H14  CAM  CAO  109.55  3.000
 3O1  H24  CAM  CAL  109.84  3.000
 3O1  H14  CAM  CAL  109.71  3.000
 3O1  CAO  CAM  CAL  110.87  3.000
 3O1  H16  CAO  H15  107.77  3.000
 3O1  H16  CAO  OAQ  110.14  3.000
 3O1  H15  CAO  OAQ  110.17  3.000
 3O1  H16  CAO  CAM  110.30  3.000
 3O1  H15  CAO  CAM  110.36  3.000
 3O1  OAQ  CAO  CAM  108.11  3.000
 3O1  CAT  OAQ  CAO  119.40  3.000
 3O1  CAI  CAT  CAH  119.60  3.000
 3O1  CAH  CAT  OAQ  124.35  3.000
 3O1  CAI  CAT  OAQ  116.05  3.000
 3O1  H17  CAH  CAJ  118.42  3.000
 3O1  H17  CAH  CAT  121.71  3.000
 3O1  CAJ  CAH  CAT  119.86  3.000
 3O1  H18  CAJ  CAU  121.01  3.000
 3O1  H18  CAJ  CAH  118.95  3.000
 3O1  CAU  CAJ  CAH  120.04  3.000
 3O1  CAK  CAU  SAW  119.20  3.000
 3O1  SAW  CAU  CAJ  120.31  3.000
 3O1  CAK  CAU  CAJ  120.49  3.000
 3O1  NAD  SAW  OAG  112.77  3.000
 3O1  OAG  SAW  OAF  118.03  3.000
 3O1  NAD  SAW  OAF  105.48  3.000
 3O1  OAF  SAW  CAU  109.88  3.000
 3O1  OAG  SAW  CAU  108.07  3.000
 3O1  NAD  SAW  CAU  101.33  3.000
 3O1  H20  NAD  H19  109.93  3.000
 3O1  H20  NAD  SAW  112.61  3.000
 3O1  H19  NAD  SAW  111.28  3.000
 3O1  H21  CAK  CAI  119.38  3.000
 3O1  H21  CAK  CAU  120.96  3.000
 3O1  CAI  CAK  CAU  119.66  3.000
 3O1  H22  CAI  CAK  120.15  3.000
 3O1  H22  CAI  CAT  119.50  3.000
 3O1  CAK  CAI  CAT  120.35  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
 3O1  CONST_01  CAU  CAK  CAI  CAT     0.00   0.0  0
 3O1  CONST_02  CAU  CAJ  CAH  CAT     0.00   0.0  0
 3O1  CONST_03  CAK  CAI  CAT  CAH     0.00   0.0  0
 3O1  CONST_04  CAK  CAU  CAJ  CAH     0.00   0.0  0
 3O1  CONST_05  CAI  CAT  CAH  CAJ     0.00   0.0  0
 3O1  CONST_06  CAI  CAK  CAU  CAJ     0.00   0.0  0
 3O1  CONST_07  CAK  CAI  CAT  OAQ   180.00   0.0  0
 3O1  CONST_08  CAJ  CAH  CAT  OAQ   180.00   0.0  0
 3O1  CONST_09  SAW  CAU  CAJ  CAH   180.00   0.0  0
 3O1  CONST_10  CAI  CAK  CAU  SAW   180.00   0.0  0
 3O1  CONST_11  H21  CAK  CAI  CAT   180.00   0.0  0
 3O1  CONST_12  H18  CAJ  CAH  CAT   180.00   0.0  0
 3O1  CONST_13  H22  CAI  CAT  CAH   180.00   0.0  0
 3O1  CONST_14  H17  CAH  CAJ  CAU   180.00   0.0  0
 3O1  Var_01    CAI  CAT  OAQ  CAO   179.81  30.0  2
 3O1  Var_02    NAD  SAW  CAU  CAJ   107.72  30.0  2
 3O1  Var_03    H15  CAO  OAQ  CAT    58.58  30.0  3
 3O1  Var_04    H19  NAD  SAW  CAU   163.27  30.0  3
 3O1  Var_05    OAE  CAS  OAR  CAV    -0.57  30.0  1
 3O1  Var_06    CAN  NAP  CAS  OAR  -176.32  30.0  2
 3O1  Var_07    CAL  CAN  NAP  CAS  -165.39  30.0  2
 3O1  Var_08    CAM  CAL  CAN  NAP  -179.98  30.0  3
 3O1  Var_09    CAO  CAM  CAL  CAN   179.93  30.0  1
 3O1  Var_10    OAQ  CAO  CAM  CAL   179.49  30.0  3
 3O1  Var_11    H4   CAB  CAV  CAA    65.43  30.0  3
 3O1  Var_12    H7   CAC  CAV  CAA    58.35  30.0  3
 3O1  Var_13    H1   CAA  CAV  CAB   -65.20  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
 3O1  plan-1  OAQ  0.020
 3O1  plan-1  CAT  0.020
 3O1  plan-1  CAH  0.020
 3O1  plan-1  CAJ  0.020
 3O1  plan-1  CAU  0.020
 3O1  plan-1  SAW  0.020
 3O1  plan-1  CAK  0.020
 3O1  plan-1  CAI  0.020
 3O1  plan-1  H17  0.020
 3O1  plan-1  H18  0.020
 3O1  plan-1  H21  0.020
 3O1  plan-1  H22  0.020
 3O1  plan-2  OAR  0.020
 3O1  plan-2  CAS  0.020
 3O1  plan-2  OAE  0.020
 3O1  plan-2  NAP  0.020

