# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:47:29 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  45  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  OC     0  -0.621   0.8068  -3.8373   1.5457
 2DK  C    C  C      0   0.420   1.2537  -2.9042   0.8521
 2DK  O    O  O     -1  -0.591   1.7279  -2.9559  -0.2918
 2DK  CA   C  CH2    0  -0.473   1.2353  -1.5300   1.5556
 2DK  N    N  NR5    0  -0.551   1.6095  -0.4267   0.7035
 2DK  CAX  C  CR56   0   0.360   2.8894   0.0149   0.5390
 2DK  CAH  C  CR16   0  -0.301   4.0756  -0.4134   1.1329
 2DK  CAG  C  CR16   0  -0.391   5.2492   0.2229   0.7847
 2DK  CAU  C  CR6    0   0.378   5.2619   1.2834  -0.1484
 2DK  OAQ  O  O2     0  -0.481   6.3930   1.9327  -0.5148
 2DK  CAA  C  CH3    0  -0.435   7.6301   1.4892  -0.0006
 2DK  CAI  C  CR16   0  -0.448   4.0879   1.7106  -0.7384
 2DK  CAW  C  CR56   0   0.089   2.8892   1.0754  -0.3934
 2DK  CAJ  C  CR15   0  -0.435   1.5428   1.2494  -0.7996
 2DK  CAV  C  CR5    0   0.260   0.8015   0.3086  -0.1215
 2DK  CAT  C  C      0   0.535  -0.6273   0.0240  -0.2948
 2DK  OAC  O  O      0  -0.421  -1.1389  -1.0589  -0.1047
 2DK  NAP  N  NC1    0  -0.838  -1.3604   1.1055  -0.7205
 2DK  SBA  S  S      0   1.549  -2.9333   0.9919  -1.3150
 2DK  OAD  O  OS     0  -0.650  -3.2211   2.3636  -1.6760
 2DK  OAE  O  OS     0  -0.632  -2.9806  -0.0528  -2.3113
 2DK  NAY  N  N      0  -0.599  -3.9086   0.5703  -0.0887
 2DK  CAM  C  CH2    0  -0.320  -3.9576   1.4264   1.0949
 2DK  CAK  C  CH2    0  -0.180  -5.3407   1.3075   1.7109
 2DK  OAR  O  O2     0  -0.481  -5.6765  -0.0310   1.9889
 2DK  CAL  C  CH2    0  -0.184  -5.6468  -0.8202   0.8208
 2DK  CAN  C  CH2    0  -0.306  -4.2705  -0.8206   0.1821
 2DK  H2   H  HCH2   0   0.267   0.2567  -1.3418   1.9924
 2DK  H3   H  HCH2   0   0.263   1.9360  -1.5524   2.3935
 2DK  H4   H  HCR6   0   0.270   4.1000  -1.2289   1.8428
 2DK  H5   H  HCR6   0   0.279   6.1672  -0.1164   1.2448
 2DK  H6   H  HCH3   0   0.224   7.6856   1.5858   1.0872
 2DK  H7   H  HCH3   0   0.225   7.8399   0.4507  -0.2708
 2DK  H8   H  HCH3   0   0.257   8.3942   2.1242  -0.4430
 2DK  H9   H  HCR6   0   0.254   4.1006   2.5224  -1.4556
 2DK  H10  H  HCR5   0   0.268   1.1745   1.9488  -1.5339
 2DK  H11  H  HNC1   0   0.447  -0.9438   2.0272  -0.7649
 2DK  H12  H  HCH2   0   0.254  -3.1871   1.1271   1.8138
 2DK  H13  H  HCH2   0   0.279  -3.7818   2.4665   0.8242
 2DK  H14  H  HCH2   0   0.252  -5.3643   1.8571   2.6525
 2DK  H15  H  HCH2   0   0.216  -6.0755   1.7608   1.0324
 2DK  H16  H  HCH2   0   0.252  -5.9108  -1.8389   1.1067
 2DK  H17  H  HCH2   0   0.214  -6.3888  -0.4663   0.0925
 2DK  H18  H  HCH2   0   0.276  -4.3042  -1.3897  -0.7436
 2DK  H19  H  HCH2   0   0.252  -3.5412  -1.2880   0.8477

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    1.411  0.020  1.411
 2DK  OAQ  CAU  single    1.355  0.020  1.355
 2DK  CAG  CAU  aromatic  1.413  0.020  1.413
 2DK  CAG  CAH  aromatic  1.380  0.020  1.380
 2DK  CAU  CAI  aromatic  1.382  0.020  1.382
 2DK  CAH  CAX  aromatic  1.394  0.020  1.394
 2DK  CAI  CAW  aromatic  1.400  0.020  1.400
 2DK  CAX  CAW  aromatic  1.412  0.020  1.412
 2DK  CAX  N    aromatic  1.364  0.020  1.364
 2DK  CAW  CAJ  aromatic  1.417  0.020  1.417
 2DK  N    CA   single    1.443  0.020  1.443
 2DK  N    CAV  aromatic  1.369  0.020  1.369
 2DK  CA   C    single    1.544  0.020  1.544
 2DK  O    C    deloc     1.239  0.020  1.239
 2DK  C    OXT  deloc     1.246  0.020  1.246
 2DK  CAJ  CAV  aromatic  1.376  0.020  1.376
 2DK  CAV  CAT  single    1.467  0.020  1.467
 2DK  CAT  NAP  single    1.374  0.020  1.374
 2DK  CAT  OAC  double    1.213  0.020  1.213
 2DK  NAP  SBA  single    1.685  0.020  1.685
 2DK  CAM  NAY  single    1.462  0.020  1.462
 2DK  CAM  CAK  single    1.519  0.020  1.519
 2DK  CAN  NAY  single    1.463  0.020  1.463
 2DK  CAN  CAL  single    1.517  0.020  1.517
 2DK  OAR  CAL  single    1.410  0.020  1.410
 2DK  OAR  CAK  single    1.408  0.020  1.408
 2DK  SBA  NAY  single    1.623  0.020  1.623
 2DK  SBA  OAD  double    1.447  0.020  1.447
 2DK  SBA  OAE  double    1.444  0.020  1.444
 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  CA   C    O    117.54  3.000
 2DK  O    C    OXT  128.31  3.000
 2DK  CA   C    OXT  114.13  3.000
 2DK  H3   CA   H2   105.81  3.000
 2DK  H3   CA   N    107.59  3.000
 2DK  H2   CA   N    109.75  3.000
 2DK  H3   CA   C    108.88  3.000
 2DK  H2   CA   C    110.34  3.000
 2DK  N    CA   C    114.09  3.000
 2DK  CAV  N    CAX  107.90  3.000
 2DK  CAV  N    CA   127.83  3.000
 2DK  CAX  N    CA   124.19  3.000
 2DK  CAW  CAX  CAH  120.81  3.000
 2DK  CAW  CAX  N    108.82  3.000
 2DK  CAH  CAX  N    130.37  3.000
 2DK  H4   CAH  CAG  119.61  3.000
 2DK  H4   CAH  CAX  122.04  3.000
 2DK  CAG  CAH  CAX  118.34  3.000
 2DK  H5   CAG  CAU  120.59  3.000
 2DK  H5   CAG  CAH  118.04  3.000
 2DK  CAU  CAG  CAH  121.37  3.000
 2DK  CAI  CAU  OAQ  116.47  3.000
 2DK  CAI  CAU  CAG  120.44  3.000
 2DK  OAQ  CAU  CAG  123.09  3.000
 2DK  CAA  OAQ  CAU  118.87  3.000
 2DK  H8   CAA  H7   108.62  3.000
 2DK  H8   CAA  H6   108.50  3.000
 2DK  H7   CAA  H6   108.66  3.000
 2DK  H8   CAA  OAQ  106.51  3.000
 2DK  H7   CAA  OAQ  112.13  3.000
 2DK  H6   CAA  OAQ  112.28  3.000
 2DK  H9   CAI  CAW  120.88  3.000
 2DK  H9   CAI  CAU  120.30  3.000
 2DK  CAW  CAI  CAU  118.82  3.000
 2DK  CAJ  CAW  CAI  133.41  3.000
 2DK  CAJ  CAW  CAX  106.36  3.000
 2DK  CAI  CAW  CAX  120.23  3.000
 2DK  H10  CAJ  CAV  126.48  3.000
 2DK  H10  CAJ  CAW  126.80  3.000
 2DK  CAV  CAJ  CAW  106.65  3.000
 2DK  CAT  CAV  CAJ  126.79  3.000
 2DK  CAT  CAV  N    122.81  3.000
 2DK  CAJ  CAV  N    110.25  3.000
 2DK  NAP  CAT  OAC  121.76  3.000
 2DK  OAC  CAT  CAV  124.44  3.000
 2DK  NAP  CAT  CAV  113.80  3.000
 2DK  H11  NAP  SBA  115.47  3.000
 2DK  H11  NAP  CAT  120.70  3.000
 2DK  SBA  NAP  CAT  123.65  3.000
 2DK  NAY  SBA  OAE  108.29  3.000
 2DK  OAE  SBA  OAD  120.46  3.000
 2DK  NAY  SBA  OAD  108.38  3.000
 2DK  OAE  SBA  NAP  108.82  3.000
 2DK  OAD  SBA  NAP  102.10  3.000
 2DK  NAY  SBA  NAP  108.17  3.000
 2DK  CAN  NAY  CAM  113.50  3.000
 2DK  CAN  NAY  SBA  122.40  3.000
 2DK  CAM  NAY  SBA  118.69  3.000
 2DK  H13  CAM  H12  108.09  3.000
 2DK  H13  CAM  CAK  108.82  3.000
 2DK  H12  CAM  CAK  110.66  3.000
 2DK  H13  CAM  NAY  110.66  3.000
 2DK  H12  CAM  NAY  110.36  3.000
 2DK  CAK  CAM  NAY  108.25  3.000
 2DK  H15  CAK  H14  108.12  3.000
 2DK  H15  CAK  OAR  110.79  3.000
 2DK  H14  CAK  OAR  107.67  3.000
 2DK  H15  CAK  CAM  109.05  3.000
 2DK  H14  CAK  CAM  109.30  3.000
 2DK  OAR  CAK  CAM  111.83  3.000
 2DK  CAL  OAR  CAK  111.32  3.000
 2DK  H17  CAL  H16  108.14  3.000
 2DK  H17  CAL  CAN  109.50  3.000
 2DK  H16  CAL  CAN  109.25  3.000
 2DK  H17  CAL  OAR  110.78  3.000
 2DK  H16  CAL  OAR  107.50  3.000
 2DK  CAN  CAL  OAR  111.59  3.000
 2DK  H19  CAN  H18  108.39  3.000
 2DK  H19  CAN  CAL  110.44  3.000
 2DK  H18  CAN  CAL  109.30  3.000
 2DK  H19  CAN  NAY  110.77  3.000
 2DK  H18  CAN  NAY  110.36  3.000
 2DK  CAL  CAN  NAY  107.59  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  Var_01    OAR  CAK  CAM  NAY    55.02  30.0  1
 2DK  Var_02    OAR  CAL  CAN  NAY   -56.83  30.0  1
 2DK  Var_03    CAL  CAN  NAY  CAM    55.75  30.0  1
 2DK  Var_04    CAN  NAY  CAM  CAK   -54.98  30.0  1
 2DK  Var_05    CAN  CAL  OAR  CAK    60.00  30.0  1
 2DK  Var_06    CAX  N    CA   C     -89.44  30.0  1
 2DK  Var_07    NAP  CAT  CAV  N     156.58  30.0  2
 2DK  Var_08    CAI  CAU  OAQ  CAA  -176.49  30.0  2
 2DK  Var_09    CAM  NAY  SBA  NAP    57.85  30.0  3
 2DK  Var_10    N    CA   C    OXT  -173.33  30.0  3
 2DK  Var_11    NAY  SBA  NAP  CAT    68.43  30.0  3
 2DK  Var_12    H6   CAA  OAQ  CAU   -63.04  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

