# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:44:38 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3
#
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
 2DK  2DK  '{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid'  ligand  46  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2DK
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
 2DK  OXT  O  OH1   0  -0.589   0.4540  -3.8885   1.1162
 2DK  C    C  C     0   0.550   1.0656  -2.9249   0.4470
 2DK  O    O  O     0  -0.430   1.5090  -3.0375  -0.6639
 2DK  CA   C  CH2   0  -0.459   1.1822  -1.6732   1.2889
 2DK  N    N  NR5   0  -0.580   1.5752  -0.5407   0.5009
 2DK  CAX  C  CR56  0   0.364   2.8498  -0.0468   0.4292
 2DK  CAH  C  CR16  0  -0.295   4.0164  -0.4526   1.0724
 2DK  CAG  C  CR16  0  -0.387   5.1775   0.2495   0.8209
 2DK  CAU  C  CR6   0   0.385   5.1954   1.3511  -0.0620
 2DK  OAQ  O  O2    0  -0.479   6.3129   2.0627  -0.3333
 2DK  CAA  C  CH3   0  -0.437   7.5101   1.7387   0.3419
 2DK  CAI  C  CR16  0  -0.444   4.0377   1.7540  -0.7009
 2DK  CAW  C  CR56  0   0.094   2.8534   1.0524  -0.4533
 2DK  CAJ  C  CR15  0  -0.424   1.5221   1.1995  -0.9224
 2DK  CAV  C  CR5   0   0.274   0.7772   0.2126  -0.3282
 2DK  CAT  C  C     0   0.553  -0.6392  -0.1056  -0.5352
 2DK  OAC  O  O     0  -0.430  -1.1264  -1.1918  -0.2937
 2DK  NAP  N  NC1   0  -0.842  -1.3857   0.9308  -1.0301
 2DK  SBA  S  S     0   1.550  -3.0076   0.7921  -1.4805
 2DK  OAD  O  OS    0  -0.645  -3.3082   2.1343  -1.9283
 2DK  OAE  O  OS    0  -0.627  -3.1561  -0.3312  -2.3742
 2DK  NAY  N  N     0  -0.599  -3.8618   0.4940  -0.1308
 2DK  CAM  C  CH2   0  -0.323  -3.6892   1.4061   0.9995
 2DK  CAK  C  CH2   0  -0.183  -4.9559   1.3816   1.8361
 2DK  OAR  O  O2    0  -0.480  -5.2944   0.0736   2.2308
 2DK  CAL  C  CH2   0  -0.186  -5.4998  -0.7578   1.1114
 2DK  CAN  C  CH2   0  -0.307  -4.2497  -0.8632   0.2577
 2DK  H1   H  HOH1  0   0.486   0.4243  -4.6993   0.5862
 2DK  H2   H  HCH2  0   0.315   0.2547  -1.4815   1.8256
 2DK  H3   H  HCH2  0   0.321   1.9406  -1.8448   2.0553
 2DK  H4   H  HCR6  0   0.276   4.0393  -1.2947   1.7509
 2DK  H5   H  HCR6  0   0.283   6.0814  -0.0705   1.3207
 2DK  H6   H  HCH3  0   0.226   7.4111   1.8387   1.4263
 2DK  H7   H  HCH3  0   0.226   7.8527   0.7259   0.1133
 2DK  H8   H  HCH3  0   0.259   8.2609   2.4444  -0.0056
 2DK  H9   H  HCR6  0   0.260   4.0515   2.6008  -1.3760
 2DK  H10  H  HCR5  0   0.272   1.1738   1.9275  -1.6383
 2DK  H11  H  HNC1  0   0.449  -0.9911   1.8589  -1.1182
 2DK  H12  H  HCH2  0   0.253  -2.8245   1.1073   1.6021
 2DK  H13  H  HCH2  0   0.280  -3.5217   2.4231   0.6475
 2DK  H14  H  HCH2  0   0.254  -4.8013   1.9718   2.7397
 2DK  H15  H  HCH2  0   0.217  -5.7732   1.8388   1.2631
 2DK  H16  H  HCH2  0   0.253  -5.7640  -1.7490   1.4811
 2DK  H17  H  HCH2  0   0.216  -6.3337  -0.3877   0.5001
 2DK  H18  H  HCH2  0   0.277  -4.4701  -1.4588  -0.6247
 2DK  H19  H  HCH2  0   0.253  -3.4493  -1.3535   0.8162

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
 2DK  OAQ  CAA  single    1.412  0.020  1.412
 2DK  OAQ  CAU  single    1.352  0.020  1.352
 2DK  CAG  CAU  aromatic  1.412  0.020  1.412
 2DK  CAG  CAH  aromatic  1.380  0.020  1.380
 2DK  CAU  CAI  aromatic  1.382  0.020  1.382
 2DK  CAH  CAX  aromatic  1.393  0.020  1.393
 2DK  CAI  CAW  aromatic  1.399  0.020  1.399
 2DK  CAX  CAW  aromatic  1.410  0.020  1.410
 2DK  CAX  N    aromatic  1.369  0.020  1.369
 2DK  CAW  CAJ  aromatic  1.419  0.020  1.419
 2DK  N    CA   single    1.435  0.020  1.435
 2DK  N    CAV  aromatic  1.375  0.020  1.375
 2DK  CA   C    single    1.513  0.020  1.513
 2DK  O    C    double    1.201  0.020  1.201
 2DK  C    OXT  single    1.323  0.020  1.323
 2DK  CAJ  CAV  aromatic  1.372  0.020  1.372
 2DK  CAV  CAT  single    1.466  0.020  1.466
 2DK  CAT  NAP  single    1.370  0.020  1.370
 2DK  CAT  OAC  double    1.215  0.020  1.215
 2DK  NAP  SBA  single    1.689  0.020  1.689
 2DK  CAM  NAY  single    1.463  0.020  1.463
 2DK  CAM  CAK  single    1.518  0.020  1.518
 2DK  CAN  NAY  single    1.464  0.020  1.464
 2DK  CAN  CAL  single    1.517  0.020  1.517
 2DK  OAR  CAL  single    1.409  0.020  1.409
 2DK  OAR  CAK  single    1.408  0.020  1.408
 2DK  SBA  NAY  single    1.625  0.020  1.625
 2DK  SBA  OAD  double    1.447  0.020  1.447
 2DK  SBA  OAE  double    1.443  0.020  1.443
 2DK  OXT  H1   single    0.850  0.020  0.980
 2DK  CA   H2   single    0.970  0.020  1.090
 2DK  CA   H3   single    0.970  0.020  1.090
 2DK  CAH  H4   single    0.930  0.020  1.080
 2DK  CAG  H5   single    0.930  0.020  1.080
 2DK  CAA  H6   single    0.970  0.020  1.090
 2DK  CAA  H7   single    0.970  0.020  1.090
 2DK  CAA  H8   single    0.970  0.020  1.090
 2DK  CAI  H9   single    0.930  0.020  1.080
 2DK  CAJ  H10  single    0.930  0.020  1.080
 2DK  NAP  H11  single    0.860  0.020  1.020
 2DK  CAM  H12  single    0.970  0.020  1.090
 2DK  CAM  H13  single    0.970  0.020  1.090
 2DK  CAK  H14  single    0.970  0.020  1.090
 2DK  CAK  H15  single    0.970  0.020  1.090
 2DK  CAL  H16  single    0.970  0.020  1.090
 2DK  CAL  H17  single    0.970  0.020  1.090
 2DK  CAN  H18  single    0.970  0.020  1.090
 2DK  CAN  H19  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
 2DK  H1   OXT  C    110.29  3.000
 2DK  CA   C    O    124.31  3.000
 2DK  O    C    OXT  124.76  3.000
 2DK  CA   C    OXT  110.90  3.000
 2DK  H3   CA   H2   105.87  3.000
 2DK  H3   CA   N    108.63  3.000
 2DK  H2   CA   N    111.42  3.000
 2DK  H3   CA   C    108.31  3.000
 2DK  H2   CA   C    110.75  3.000
 2DK  N    CA   C    111.62  3.000
 2DK  CAV  N    CAX  108.12  3.000
 2DK  CAV  N    CA   127.19  3.000
 2DK  CAX  N    CA   124.66  3.000
 2DK  CAW  CAX  CAH  120.94  3.000
 2DK  CAW  CAX  N    108.46  3.000
 2DK  CAH  CAX  N    130.59  3.000
 2DK  H4   CAH  CAG  119.51  3.000
 2DK  H4   CAH  CAX  122.30  3.000
 2DK  CAG  CAH  CAX  118.19  3.000
 2DK  H5   CAG  CAU  120.62  3.000
 2DK  H5   CAG  CAH  117.94  3.000
 2DK  CAU  CAG  CAH  121.44  3.000
 2DK  CAI  CAU  OAQ  116.49  3.000
 2DK  CAI  CAU  CAG  120.39  3.000
 2DK  OAQ  CAU  CAG  123.13  3.000
 2DK  CAA  OAQ  CAU  118.94  3.000
 2DK  H8   CAA  H7   108.54  3.000
 2DK  H8   CAA  H6   108.66  3.000
 2DK  H7   CAA  H6   108.69  3.000
 2DK  H8   CAA  OAQ  106.48  3.000
 2DK  H7   CAA  OAQ  112.23  3.000
 2DK  H6   CAA  OAQ  112.11  3.000
 2DK  H9   CAI  CAW  120.89  3.000
 2DK  H9   CAI  CAU  120.35  3.000
 2DK  CAW  CAI  CAU  118.76  3.000
 2DK  CAJ  CAW  CAI  133.14  3.000
 2DK  CAJ  CAW  CAX  106.58  3.000
 2DK  CAI  CAW  CAX  120.28  3.000
 2DK  H10  CAJ  CAV  126.70  3.000
 2DK  H10  CAJ  CAW  126.31  3.000
 2DK  CAV  CAJ  CAW  106.96  3.000
 2DK  CAT  CAV  CAJ  128.28  3.000
 2DK  CAT  CAV  N    121.78  3.000
 2DK  CAJ  CAV  N    109.88  3.000
 2DK  NAP  CAT  OAC  121.99  3.000
 2DK  OAC  CAT  CAV  123.60  3.000
 2DK  NAP  CAT  CAV  114.41  3.000
 2DK  H11  NAP  SBA  115.24  3.000
 2DK  H11  NAP  CAT  120.84  3.000
 2DK  SBA  NAP  CAT  123.89  3.000
 2DK  NAY  SBA  OAE  108.51  3.000
 2DK  OAE  SBA  OAD  120.61  3.000
 2DK  NAY  SBA  OAD  108.55  3.000
 2DK  OAE  SBA  NAP  109.14  3.000
 2DK  OAD  SBA  NAP  101.88  3.000
 2DK  NAY  SBA  NAP  107.36  3.000
 2DK  CAN  NAY  CAM  113.85  3.000
 2DK  CAN  NAY  SBA  121.99  3.000
 2DK  CAM  NAY  SBA  117.74  3.000
 2DK  H13  CAM  H12  108.12  3.000
 2DK  H13  CAM  CAK  108.75  3.000
 2DK  H12  CAM  CAK  110.55  3.000
 2DK  H13  CAM  NAY  110.53  3.000
 2DK  H12  CAM  NAY  110.38  3.000
 2DK  CAK  CAM  NAY  108.50  3.000
 2DK  H15  CAK  H14  108.22  3.000
 2DK  H15  CAK  OAR  110.75  3.000
 2DK  H14  CAK  OAR  107.74  3.000
 2DK  H15  CAK  CAM  109.07  3.000
 2DK  H14  CAK  CAM  109.25  3.000
 2DK  OAR  CAK  CAM  111.72  3.000
 2DK  CAL  OAR  CAK  111.13  3.000
 2DK  H17  CAL  H16  108.13  3.000
 2DK  H17  CAL  CAN  109.62  3.000
 2DK  H16  CAL  CAN  109.10  3.000
 2DK  H17  CAL  OAR  110.73  3.000
 2DK  H16  CAL  OAR  107.59  3.000
 2DK  CAN  CAL  OAR  111.58  3.000
 2DK  H19  CAN  H18  108.53  3.000
 2DK  H19  CAN  CAL  110.31  3.000
 2DK  H18  CAN  CAL  109.13  3.000
 2DK  H19  CAN  NAY  110.96  3.000
 2DK  H18  CAN  NAY  110.25  3.000
 2DK  CAL  CAN  NAY  107.65  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
 2DK  CONST_01  CAG  CAH  CAX  N     180.00   0.0  0
 2DK  CONST_02  CAI  CAW  CAX  N     180.00   0.0  0
 2DK  CONST_03  CAJ  CAW  CAX  N       0.00   0.0  0
 2DK  CONST_04  CAW  CAJ  CAV  N       0.00   0.0  0
 2DK  CONST_05  CAU  CAG  CAH  CAX     0.00   0.0  0
 2DK  CONST_06  CAU  CAI  CAW  CAX     0.00   0.0  0
 2DK  CONST_07  CAV  CAJ  CAW  CAX     0.00   0.0  0
 2DK  CONST_08  CAJ  CAV  N    CAX     0.00   0.0  0
 2DK  CONST_09  CAI  CAU  CAG  CAH     0.00   0.0  0
 2DK  CONST_10  CAI  CAW  CAX  CAH     0.00   0.0  0
 2DK  CONST_11  CAJ  CAW  CAX  CAH   180.00   0.0  0
 2DK  CONST_12  CAV  N    CAX  CAH   180.00   0.0  0
 2DK  CONST_13  CAW  CAI  CAU  CAG     0.00   0.0  0
 2DK  CONST_14  CAW  CAX  CAH  CAG     0.00   0.0  0
 2DK  CONST_15  CAJ  CAW  CAI  CAU   180.00   0.0  0
 2DK  CONST_16  CAV  CAJ  CAW  CAI   180.00   0.0  0
 2DK  CONST_17  CAV  N    CAX  CAW     0.00   0.0  0
 2DK  CONST_18  CAH  CAX  N    CA      0.00   0.0  0
 2DK  CONST_19  CAW  CAX  N    CA    180.00   0.0  0
 2DK  CONST_20  CAJ  CAV  N    CA    180.00   0.0  0
 2DK  CONST_21  CAT  CAV  N    CAX   180.00   0.0  0
 2DK  CONST_22  OAQ  CAU  CAG  CAH   180.00   0.0  0
 2DK  CONST_23  CAW  CAI  CAU  OAQ   180.00   0.0  0
 2DK  CONST_24  CAT  CAV  CAJ  CAW   180.00   0.0  0
 2DK  CONST_25  H4   CAH  CAX  N       0.00   0.0  0
 2DK  CONST_26  H10  CAJ  CAV  N     180.00   0.0  0
 2DK  CONST_27  H5   CAG  CAH  CAX   180.00   0.0  0
 2DK  CONST_28  H9   CAI  CAW  CAX   180.00   0.0  0
 2DK  CONST_29  SBA  NAP  CAT  CAV   180.00   0.0  0
 2DK  CONST_30  H11  NAP  CAT  CAV     0.00   0.0  0
 2DK  CONST_31  SBA  NAP  CAT  OAC     0.00   0.0  0
 2DK  CONST_32  H1   OXT  C    O       0.00   0.0  0
 2DK  Var_01    OAR  CAK  CAM  NAY    54.74  30.0  1
 2DK  Var_02    OAR  CAL  CAN  NAY   -56.73  30.0  1
 2DK  Var_03    CAL  CAN  NAY  CAM    54.72  30.0  1
 2DK  Var_04    CAN  NAY  CAM  CAK   -53.94  30.0  1
 2DK  Var_05    CAN  CAL  OAR  CAK    60.75  30.0  1
 2DK  Var_06    CAX  N    CA   C     -99.90  30.0  2
 2DK  Var_07    NAP  CAT  CAV  N     160.74  30.0  2
 2DK  Var_08    CAI  CAU  OAQ  CAA   176.85  30.0  2
 2DK  Var_09    CAM  NAY  SBA  NAP    52.91  30.0  3
 2DK  Var_10    N    CA   C    OXT  -167.54  30.0  1
 2DK  Var_11    NAY  SBA  NAP  CAT    66.27  30.0  3
 2DK  Var_12    H6   CAA  OAQ  CAU   -59.81  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
 2DK  plan-1  CA   0.020
 2DK  plan-1  N    0.020
 2DK  plan-1  CAX  0.020
 2DK  plan-1  CAH  0.020
 2DK  plan-1  CAG  0.020
 2DK  plan-1  CAU  0.020
 2DK  plan-1  OAQ  0.020
 2DK  plan-1  CAI  0.020
 2DK  plan-1  CAW  0.020
 2DK  plan-1  CAJ  0.020
 2DK  plan-1  CAV  0.020
 2DK  plan-1  CAT  0.020
 2DK  plan-1  H4   0.020
 2DK  plan-1  H5   0.020
 2DK  plan-1  H9   0.020
 2DK  plan-1  H10  0.020
 2DK  plan-2  CAV  0.020
 2DK  plan-2  CAT  0.020
 2DK  plan-2  OAC  0.020
 2DK  plan-2  NAP  0.020
 2DK  plan-2  SBA  0.020
 2DK  plan-2  H11  0.020
 2DK  plan-3  OXT  0.020
 2DK  plan-3  C    0.020
 2DK  plan-3  O    0.020
 2DK  plan-3  CA   0.020
 2DK  plan-3  H1   0.020

