# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:44:15 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC
#
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
 D7A  D7A  N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide  ligand  45  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D7A
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
 D7A  CAB  C  CH3   0  -0.437   5.8141   3.0769   0.5658
 D7A  OAR  O  O2    0  -0.465   6.4514   1.8312   0.3712
 D7A  CAX  C  CR6   0   0.324   5.7021   0.7950  -0.0512
 D7A  CAM  C  CR16  0  -0.433   4.3456   0.8554  -0.3193
 D7A  CAW  C  CR6   0   0.296   6.3914  -0.4240  -0.2232
 D7A  OAQ  O  O2    0  -0.465   7.7077  -0.3951   0.0624
 D7A  CAA  C  CH3   0  -0.436   8.4440  -1.5904  -0.0895
 D7A  CAL  C  CR16  0  -0.371   5.6948  -1.5360  -0.6637
 D7A  CAG  C  CR16  0  -0.327   4.3275  -1.4575  -0.9299
 D7A  CAT  C  CR6   0   0.121   3.6413  -0.2700  -0.7613
 D7A  CAO  C  CH2   0  -0.564   2.1599  -0.1780  -0.9975
 D7A  CAN  C  CH2   0  -0.233   1.3843  -0.3613   0.3029
 D7A  NAP  N  NH1   0  -0.654  -0.0389  -0.2413   0.0595
 D7A  CAS  C  C     0   0.536  -0.9531  -0.5034   1.0033
 D7A  OAD  O  O     0  -0.483  -0.6622  -0.8783   2.1303
 D7A  CAU  C  CR6   0  -0.021  -2.3841  -0.3121   0.6004
 D7A  CAI  C  CR16  0  -0.278  -2.8176  -0.5034  -0.7103
 D7A  CAK  C  CR16  0  -0.204  -4.1522  -0.3407  -1.0381
 D7A  CAH  C  CR16  0  -0.256  -3.3044   0.0328   1.5843
 D7A  CAJ  C  CR16  0  -0.223  -4.6403   0.2172   1.2644
 D7A  CAV  C  CR6   0  -0.204  -5.0507   0.0244  -0.0453
 D7A  SAY  S  S     0   1.365  -6.7550   0.2523  -0.4802
 D7A  OAE  O  OS    0  -0.647  -7.3986   0.9649   0.6140
 D7A  OAF  O  OS    0  -0.663  -6.8332   0.8115  -1.8213
 D7A  NAC  N  NC2   0  -0.887  -7.2615  -1.3119  -0.6105
 D7A  H1   H  HCH3  0   0.227   5.3848   3.4660  -0.3613
 D7A  H2   H  HCH3  0   0.228   5.0244   3.0188   1.3193
 D7A  H3   H  HCH3  0   0.260   6.5807   3.7654   0.9129
 D7A  H4   H  HCR6  0   0.274   3.8050   1.7854  -0.1925
 D7A  H5   H  HCH3  0   0.226   8.0657  -2.3888   0.5550
 D7A  H6   H  HCH3  0   0.227   8.4414  -1.9448  -1.1239
 D7A  H7   H  HCH3  0   0.258   9.4672  -1.3631   0.1998
 D7A  H8   H  HCR6  0   0.280   6.2015  -2.4806  -0.8114
 D7A  H9   H  HCR6  0   0.247   3.8082  -2.3428  -1.2756
 D7A  H10  H  HCH2  0   0.255   1.9126   0.7948  -1.4326
 D7A  H11  H  HCH2  0   0.259   1.8466  -0.9394  -1.7157
 D7A  H12  H  HCH2  0   0.247   1.5984  -1.3458   0.7223
 D7A  H13  H  HCH2  0   0.242   1.7094   0.3795   1.0400
 D7A  H14  H  HNH1  0   0.411  -0.3275   0.2281  -0.7841
 D7A  H15  H  HCR6  0   0.275  -2.1267  -0.8022  -1.4879
 D7A  H16  H  HCR6  0   0.291  -4.4779  -0.5030  -2.0567
 D7A  H17  H  HCR6  0   0.275  -2.9791   0.1730   2.6062
 D7A  H18  H  HCR6  0   0.288  -5.3432   0.5049   2.0338
 D7A  H19  H  HNC2  0   0.419  -7.4271  -1.7515   0.2892
 D7A  H20  H  HNC2  0   0.421  -8.0827  -1.3928  -1.2024

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
 D7A  CAA  OAQ  single    1.412  0.020  1.412
 D7A  CAL  CAG  aromatic  1.395  0.020  1.395
 D7A  CAL  CAW  aromatic  1.384  0.020  1.384
 D7A  CAG  CAT  aromatic  1.382  0.020  1.382
 D7A  CAN  NAP  single    1.449  0.020  1.449
 D7A  CAN  CAO  single    1.525  0.020  1.525
 D7A  OAQ  CAW  single    1.347  0.020  1.347
 D7A  CAW  CAX  aromatic  1.411  0.020  1.411
 D7A  NAP  CAS  single    1.340  0.020  1.340
 D7A  OAD  CAS  double    1.223  0.020  1.223
 D7A  CAS  CAU  single    1.499  0.020  1.499
 D7A  CAT  CAO  single    1.503  0.020  1.503
 D7A  CAT  CAM  aromatic  1.399  0.020  1.399
 D7A  CAX  CAM  aromatic  1.384  0.020  1.384
 D7A  CAX  OAR  single    1.347  0.020  1.347
 D7A  CAU  CAH  aromatic  1.391  0.020  1.391
 D7A  CAU  CAI  aromatic  1.394  0.020  1.394
 D7A  CAH  CAJ  aromatic  1.386  0.020  1.386
 D7A  CAI  CAK  aromatic  1.384  0.020  1.384
 D7A  CAB  OAR  single    1.413  0.020  1.413
 D7A  CAJ  CAV  aromatic  1.386  0.020  1.386
 D7A  CAK  CAV  aromatic  1.388  0.020  1.388
 D7A  CAV  SAY  single    1.774  0.020  1.774
 D7A  NAC  SAY  single    1.649  0.020  1.649
 D7A  OAF  SAY  double    1.455  0.020  1.455
 D7A  SAY  OAE  double    1.456  0.020  1.456
 D7A  CAB  H1   single    0.970  0.020  1.090
 D7A  CAB  H2   single    0.970  0.020  1.090
 D7A  CAB  H3   single    0.970  0.020  1.090
 D7A  CAM  H4   single    0.930  0.020  1.080
 D7A  CAA  H5   single    0.970  0.020  1.090
 D7A  CAA  H6   single    0.970  0.020  1.090
 D7A  CAA  H7   single    0.970  0.020  1.090
 D7A  CAL  H8   single    0.930  0.020  1.080
 D7A  CAG  H9   single    0.930  0.020  1.080
 D7A  CAO  H10  single    0.970  0.020  1.090
 D7A  CAO  H11  single    0.970  0.020  1.090
 D7A  CAN  H12  single    0.970  0.020  1.090
 D7A  CAN  H13  single    0.970  0.020  1.090
 D7A  NAP  H14  single    0.860  0.020  1.020
 D7A  CAI  H15  single    0.930  0.020  1.080
 D7A  CAK  H16  single    0.930  0.020  1.080
 D7A  CAH  H17  single    0.930  0.020  1.080
 D7A  CAJ  H18  single    0.930  0.020  1.080
 D7A  NAC  H19  single    0.890  0.020  1.040
 D7A  NAC  H20  single    0.890  0.020  1.040

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
 D7A  H3   CAB  H2   108.85  3.000
 D7A  H3   CAB  H1   108.80  3.000
 D7A  H2   CAB  H1   108.65  3.000
 D7A  H3   CAB  OAR  106.51  3.000
 D7A  H2   CAB  OAR  111.96  3.000
 D7A  H1   CAB  OAR  111.97  3.000
 D7A  CAX  OAR  CAB  118.08  3.000
 D7A  CAW  CAX  CAM  119.54  3.000
 D7A  CAM  CAX  OAR  124.92  3.000
 D7A  CAW  CAX  OAR  115.54  3.000
 D7A  H4   CAM  CAT  118.45  3.000
 D7A  H4   CAM  CAX  120.26  3.000
 D7A  CAT  CAM  CAX  121.29  3.000
 D7A  CAL  CAW  OAQ  125.20  3.000
 D7A  OAQ  CAW  CAX  115.66  3.000
 D7A  CAL  CAW  CAX  119.15  3.000
 D7A  CAA  OAQ  CAW  117.94  3.000
 D7A  H7   CAA  H6   108.77  3.000
 D7A  H7   CAA  H5   108.75  3.000
 D7A  H6   CAA  H5   108.67  3.000
 D7A  H7   CAA  OAQ  106.56  3.000
 D7A  H6   CAA  OAQ  112.01  3.000
 D7A  H5   CAA  OAQ  111.98  3.000
 D7A  H8   CAL  CAG  118.81  3.000
 D7A  H8   CAL  CAW  120.61  3.000
 D7A  CAG  CAL  CAW  120.58  3.000
 D7A  H9   CAG  CAT  120.22  3.000
 D7A  H9   CAG  CAL  119.01  3.000
 D7A  CAT  CAG  CAL  120.78  3.000
 D7A  CAO  CAT  CAG  121.53  3.000
 D7A  CAO  CAT  CAM  119.77  3.000
 D7A  CAG  CAT  CAM  118.67  3.000
 D7A  H11  CAO  H10  107.07  3.000
 D7A  H11  CAO  CAN  109.32  3.000
 D7A  H10  CAO  CAN  109.33  3.000
 D7A  H11  CAO  CAT  110.08  3.000
 D7A  H10  CAO  CAT  109.86  3.000
 D7A  CAN  CAO  CAT  111.09  3.000
 D7A  H13  CAN  H12  107.07  3.000
 D7A  H13  CAN  NAP  110.42  3.000
 D7A  H12  CAN  NAP  109.39  3.000
 D7A  H13  CAN  CAO  109.99  3.000
 D7A  H12  CAN  CAO  109.65  3.000
 D7A  NAP  CAN  CAO  110.27  3.000
 D7A  H14  NAP  CAS  119.04  3.000
 D7A  H14  NAP  CAN  117.42  3.000
 D7A  CAS  NAP  CAN  122.39  3.000
 D7A  CAU  CAS  OAD  120.93  3.000
 D7A  CAU  CAS  NAP  115.92  3.000
 D7A  OAD  CAS  NAP  123.15  3.000
 D7A  CAH  CAU  CAI  119.58  3.000
 D7A  CAI  CAU  CAS  122.16  3.000
 D7A  CAH  CAU  CAS  118.24  3.000
 D7A  H15  CAI  CAK  118.55  3.000
 D7A  H15  CAI  CAU  121.00  3.000
 D7A  CAK  CAI  CAU  120.44  3.000
 D7A  H16  CAK  CAV  121.21  3.000
 D7A  H16  CAK  CAI  119.73  3.000
 D7A  CAV  CAK  CAI  119.06  3.000
 D7A  H17  CAH  CAJ  119.39  3.000
 D7A  H17  CAH  CAU  120.11  3.000
 D7A  CAJ  CAH  CAU  120.50  3.000
 D7A  H18  CAJ  CAV  121.13  3.000
 D7A  H18  CAJ  CAH  119.86  3.000
 D7A  CAV  CAJ  CAH  119.01  3.000
 D7A  SAY  CAV  CAJ  119.89  3.000
 D7A  SAY  CAV  CAK  118.72  3.000
 D7A  CAJ  CAV  CAK  121.39  3.000
 D7A  NAC  SAY  OAF  105.97  3.000
 D7A  OAF  SAY  OAE  118.74  3.000
 D7A  NAC  SAY  OAE  112.82  3.000
 D7A  OAE  SAY  CAV  107.66  3.000
 D7A  OAF  SAY  CAV  109.09  3.000
 D7A  NAC  SAY  CAV  101.10  3.000
 D7A  H20  NAC  H19  110.50  3.000
 D7A  H20  NAC  SAY  111.71  3.000
 D7A  H19  NAC  SAY  113.00  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
 D7A  CONST_01  CAG  CAL  CAW  CAX     0.00   0.0  0
 D7A  CONST_02  CAG  CAT  CAM  CAX     0.00   0.0  0
 D7A  CONST_03  CAL  CAG  CAT  CAM     0.00   0.0  0
 D7A  CONST_04  CAL  CAW  CAX  CAM     0.00   0.0  0
 D7A  CONST_05  CAT  CAG  CAL  CAW     0.00   0.0  0
 D7A  CONST_06  CAT  CAM  CAX  CAW     0.00   0.0  0
 D7A  CONST_07  CAV  CAJ  CAH  CAU     0.00   0.0  0
 D7A  CONST_08  CAV  CAK  CAI  CAU     0.00   0.0  0
 D7A  CONST_09  CAJ  CAH  CAU  CAI     0.00   0.0  0
 D7A  CONST_10  CAJ  CAV  CAK  CAI     0.00   0.0  0
 D7A  CONST_11  CAH  CAU  CAI  CAK     0.00   0.0  0
 D7A  CONST_12  CAH  CAJ  CAV  CAK     0.00   0.0  0
 D7A  CONST_13  CAL  CAW  CAX  OAR   180.00   0.0  0
 D7A  CONST_14  CAT  CAM  CAX  OAR   180.00   0.0  0
 D7A  CONST_15  CAO  CAT  CAM  CAX   180.00   0.0  0
 D7A  CONST_16  OAQ  CAW  CAX  CAM   180.00   0.0  0
 D7A  CONST_17  CAG  CAL  CAW  OAQ   180.00   0.0  0
 D7A  CONST_18  CAO  CAT  CAG  CAL   180.00   0.0  0
 D7A  CONST_19  CAJ  CAH  CAU  CAS   180.00   0.0  0
 D7A  CONST_20  CAK  CAI  CAU  CAS   180.00   0.0  0
 D7A  CONST_21  SAY  CAV  CAK  CAI   180.00   0.0  0
 D7A  CONST_22  SAY  CAV  CAJ  CAH   180.00   0.0  0
 D7A  CONST_23  H8   CAL  CAW  CAX   180.00   0.0  0
 D7A  CONST_24  H9   CAG  CAT  CAM   180.00   0.0  0
 D7A  CONST_25  H4   CAM  CAX  CAW   180.00   0.0  0
 D7A  CONST_26  H18  CAJ  CAH  CAU   180.00   0.0  0
 D7A  CONST_27  H16  CAK  CAI  CAU   180.00   0.0  0
 D7A  CONST_28  H17  CAH  CAU  CAI   180.00   0.0  0
 D7A  CONST_29  H15  CAI  CAU  CAH   180.00   0.0  0
 D7A  CONST_30  CAU  CAS  NAP  CAN   180.00   0.0  0
 D7A  CONST_31  H14  NAP  CAS  CAU     0.00   0.0  0
 D7A  CONST_32  OAD  CAS  NAP  CAN     0.00   0.0  0
 D7A  Var_01    CAW  CAX  OAR  CAB  -179.78  30.0  3
 D7A  Var_02    CAN  CAO  CAT  CAM   -83.23  30.0  2
 D7A  Var_03    CAL  CAW  OAQ  CAA    -0.35  30.0  2
 D7A  Var_04    CAH  CAU  CAS  NAP  -151.23  30.0  2
 D7A  Var_05    NAC  SAY  CAV  CAK    76.58  30.0  2
 D7A  Var_06    NAP  CAN  CAO  CAT   178.80  30.0  1
 D7A  Var_07    H1   CAB  OAR  CAX   -61.79  30.0  3
 D7A  Var_08    H5   CAA  OAQ  CAW   -60.45  30.0  3
 D7A  Var_09    H19  NAC  SAY  CAV    77.76  30.0  3
 D7A  Var_10    CAS  NAP  CAN  CAO   172.59  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
 D7A  plan-1  OAR  0.020
 D7A  plan-1  CAX  0.020
 D7A  plan-1  CAM  0.020
 D7A  plan-1  CAW  0.020
 D7A  plan-1  OAQ  0.020
 D7A  plan-1  CAL  0.020
 D7A  plan-1  CAG  0.020
 D7A  plan-1  CAT  0.020
 D7A  plan-1  CAO  0.020
 D7A  plan-1  H4   0.020
 D7A  plan-1  H8   0.020
 D7A  plan-1  H9   0.020
 D7A  plan-2  CAS  0.020
 D7A  plan-2  CAU  0.020
 D7A  plan-2  CAI  0.020
 D7A  plan-2  CAK  0.020
 D7A  plan-2  CAH  0.020
 D7A  plan-2  CAJ  0.020
 D7A  plan-2  CAV  0.020
 D7A  plan-2  SAY  0.020
 D7A  plan-2  H15  0.020
 D7A  plan-2  H16  0.020
 D7A  plan-2  H17  0.020
 D7A  plan-2  H18  0.020
 D7A  plan-3  CAN  0.020
 D7A  plan-3  NAP  0.020
 D7A  plan-3  CAS  0.020
 D7A  plan-3  OAD  0.020
 D7A  plan-3  CAU  0.020
 D7A  plan-3  H14  0.020

