# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:14:51 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}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)c3ccc(cc3[N+]([O-])=O)C(F)(F)F
#
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
 2DZ  2DZ  '[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid'  ligand  47  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2DZ
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
 2DZ  O    O  O      0  -0.606  -1.3762   2.2357  -1.6854
 2DZ  C    C  C      0   0.523  -2.5404   2.6311  -1.2325
 2DZ  OXT  O  OC    -1  -0.450  -3.3243   3.2295  -1.9289
 2DZ  CA   C  CH2    0  -0.495  -2.8460   2.2704   0.2185
 2DZ  N    N  NR5    0  -0.586  -2.8965   0.8387   0.4101
 2DZ  CBD  C  CR56   0   0.350  -4.0471   0.1120   0.2258
 2DZ  CAO  C  CR16   0  -0.297  -5.2868   0.5013  -0.2691
 2DZ  CAM  C  CR16   0  -0.394  -6.2892  -0.4487  -0.3391
 2DZ  CAX  C  CR6    0   0.381  -6.0667  -1.7773   0.0748
 2DZ  OAU  O  O2     0  -0.481  -7.0169  -2.7405   0.0213
 2DZ  CAA  C  CH3    0  -0.435  -8.3035  -2.4018  -0.4504
 2DZ  CAQ  C  CR16   0  -0.451  -4.8313  -2.1619   0.5679
 2DZ  CBC  C  CR56   0   0.092  -3.8116  -1.2106   0.6508
 2DZ  CAR  C  CR15   0  -0.419  -2.4661  -1.2532   1.1095
 2DZ  CAZ  C  CR5    0   0.251  -1.9389  -0.0015   0.9404
 2DZ  CAW  C  C      0   0.491  -0.5289   0.3585   1.2191
 2DZ  OAC  O  O      0  -0.469   0.0911  -0.2672   2.0688
 2DZ  NAT  N  NC1    0  -0.800  -0.0422   1.3367   0.4218
 2DZ  SBH  S  S      0   1.380   1.4378   1.9022   0.7031
 2DZ  OAE  O  OS     0  -0.672   1.7394   2.8608  -0.3537
 2DZ  OAF  O  OS     0  -0.659   1.6238   2.3470   2.0782
 2DZ  CBB  C  CR6    0  -0.199   2.6057   0.5531   0.4618
 2DZ  CAN  C  CR16   0  -0.217   3.1559  -0.0566   1.5749
 2DZ  CAL  C  CR16   0  -0.257   4.1445  -1.0210   1.4395
 2DZ  CAY  C  CR6    0  -0.189   4.6098  -1.3616   0.1813
 2DZ  CBG  C  CT     0   1.064   5.6903  -2.3850  -0.0089
 2DZ  FAJ  F  F      0  -0.307   5.2723  -3.3933  -0.7825
 2DZ  FAK  F  F      0  -0.307   6.7595  -1.8515  -0.6108
 2DZ  FAI  F  F      0  -0.295   6.1015  -2.9102   1.1442
 2DZ  CAP  C  CR16   0  -0.265   4.0870  -0.7428  -0.9470
 2DZ  CBA  C  CR6    0   0.296   3.0833   0.1896  -0.7924
 2DZ  NBF  N  N      1   0.328   2.5327   0.7516  -2.0221
 2DZ  OAH  O  O      0  -0.348   1.3547   0.6010  -2.2139
 2DZ  OAD  O  O     -1  -0.359   3.3060   1.2825  -2.7784
 2DZ  H2   H  HCH2   0   0.316  -2.0954   2.7039   0.8787
 2DZ  H3   H  HCH2   0   0.299  -3.8075   2.6990   0.4966
 2DZ  H4   H  HCR6   0   0.268  -5.4817   1.5111  -0.6063
 2DZ  H5   H  HCR6   0   0.279  -7.2519  -0.1439  -0.7252
 2DZ  H6   H  HCH3   0   0.225  -8.7822  -1.6395   0.1704
 2DZ  H7   H  HCH3   0   0.225  -8.2842  -2.0499  -1.4855
 2DZ  H8   H  HCH3   0   0.257  -8.8987  -3.3109  -0.4041
 2DZ  H9   H  HCR6   0   0.255  -4.6656  -3.1841   0.8861
 2DZ  H10  H  HCR5   0   0.258  -1.9338  -2.1118   1.4864
 2DZ  H11  H  HNC1   0   0.510  -0.8024   1.8616  -0.9441
 2DZ  H12  H  HCR6   0   0.301   2.8254   0.2241   2.5633
 2DZ  H13  H  HCR6   0   0.294   4.5440  -1.4827   2.3308
 2DZ  H14  H  HCR6   0   0.317   4.4399  -0.9932  -1.9390

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
 2DZ  OAU  CAA  single    1.412  0.020  1.412
 2DZ  OAU  CAX  single    1.354  0.020  1.354
 2DZ  CAM  CAX  aromatic  1.409  0.020  1.409
 2DZ  CAM  CAO  aromatic  1.383  0.020  1.383
 2DZ  CAX  CAQ  aromatic  1.385  0.020  1.385
 2DZ  CAO  CBD  aromatic  1.390  0.020  1.390
 2DZ  CAQ  CBC  aromatic  1.397  0.020  1.397
 2DZ  CBD  CBC  aromatic  1.409  0.020  1.409
 2DZ  CBD  N    aromatic  1.373  0.020  1.373
 2DZ  CBC  CAR  aromatic  1.422  0.020  1.422
 2DZ  CA   N    single    1.445  0.020  1.445
 2DZ  CA   C    single    1.526  0.020  1.526
 2DZ  N    CAZ  aromatic  1.380  0.020  1.380
 2DZ  O    C    deloc     1.310  0.020  1.310
 2DZ  C    OXT  deloc     1.207  0.020  1.207
 2DZ  CAR  CAZ  aromatic  1.369  0.020  1.369
 2DZ  CAZ  CAW  single    1.482  0.020  1.482
 2DZ  CAW  OAC  double    1.224  0.020  1.224
 2DZ  CAW  NAT  single    1.353  0.020  1.353
 2DZ  NAT  SBH  single    1.609  0.020  1.609
 2DZ  OAH  NBF  double    1.203  0.020  1.203
 2DZ  NBF  OAD  single    1.205  0.020  1.205
 2DZ  NBF  CBA  single    1.460  0.020  1.460
 2DZ  SBH  OAF  double    1.457  0.020  1.457
 2DZ  SBH  CBB  single    1.801  0.020  1.801
 2DZ  SBH  OAE  double    1.458  0.020  1.458
 2DZ  CBA  CBB  aromatic  1.390  0.020  1.390
 2DZ  CBA  CAP  aromatic  1.379  0.020  1.379
 2DZ  CBB  CAN  aromatic  1.383  0.020  1.383
 2DZ  CAP  CAY  aromatic  1.389  0.020  1.389
 2DZ  FAK  CBG  single    1.338  0.020  1.338
 2DZ  CAN  CAL  aromatic  1.388  0.020  1.388
 2DZ  CAY  CAL  aromatic  1.384  0.020  1.384
 2DZ  CAY  CBG  single    1.500  0.020  1.500
 2DZ  CBG  FAI  single    1.332  0.020  1.332
 2DZ  CBG  FAJ  single    1.338  0.020  1.338
 2DZ  CA   H2   single    0.970  0.020  1.090
 2DZ  CA   H3   single    0.970  0.020  1.090
 2DZ  CAO  H4   single    0.930  0.020  1.080
 2DZ  CAM  H5   single    0.930  0.020  1.080
 2DZ  CAA  H6   single    0.970  0.020  1.090
 2DZ  CAA  H7   single    0.970  0.020  1.090
 2DZ  CAA  H8   single    0.970  0.020  1.090
 2DZ  CAQ  H9   single    0.930  0.020  1.080
 2DZ  CAR  H10  single    0.930  0.020  1.080
 2DZ  NAT  H11  single    0.860  0.020  1.020
 2DZ  CAN  H12  single    0.930  0.020  1.080
 2DZ  CAL  H13  single    0.930  0.020  1.080
 2DZ  CAP  H14  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
 2DZ  CA   C    OXT  122.38  3.000
 2DZ  OXT  C    O    121.81  3.000
 2DZ  CA   C    O    115.80  3.000
 2DZ  H3   CA   H2   107.27  3.000
 2DZ  H3   CA   N    108.98  3.000
 2DZ  H2   CA   N    109.75  3.000
 2DZ  H3   CA   C    109.06  3.000
 2DZ  H2   CA   C    110.12  3.000
 2DZ  N    CA   C    111.54  3.000
 2DZ  CAZ  N    CBD  108.11  3.000
 2DZ  CAZ  N    CA   129.04  3.000
 2DZ  CBD  N    CA   122.38  3.000
 2DZ  CBC  CBD  CAO  121.28  3.000
 2DZ  CBC  CBD  N    108.43  3.000
 2DZ  CAO  CBD  N    130.29  3.000
 2DZ  H4   CAO  CAM  119.65  3.000
 2DZ  H4   CAO  CBD  122.19  3.000
 2DZ  CAM  CAO  CBD  118.16  3.000
 2DZ  H5   CAM  CAX  120.75  3.000
 2DZ  H5   CAM  CAO  118.03  3.000
 2DZ  CAX  CAM  CAO  121.22  3.000
 2DZ  CAQ  CAX  OAU  116.27  3.000
 2DZ  CAQ  CAX  CAM  120.48  3.000
 2DZ  OAU  CAX  CAM  123.24  3.000
 2DZ  CAA  OAU  CAX  118.83  3.000
 2DZ  H8   CAA  H7   108.60  3.000
 2DZ  H8   CAA  H6   108.60  3.000
 2DZ  H7   CAA  H6   108.71  3.000
 2DZ  H8   CAA  OAU  106.50  3.000
 2DZ  H7   CAA  OAU  112.18  3.000
 2DZ  H6   CAA  OAU  112.12  3.000
 2DZ  H9   CAQ  CBC  120.89  3.000
 2DZ  H9   CAQ  CAX  120.21  3.000
 2DZ  CBC  CAQ  CAX  118.90  3.000
 2DZ  CAR  CBC  CAQ  133.58  3.000
 2DZ  CAR  CBC  CBD  106.47  3.000
 2DZ  CAQ  CBC  CBD  119.95  3.000
 2DZ  H10  CAR  CAZ  125.54  3.000
 2DZ  H10  CAR  CBC  127.13  3.000
 2DZ  CAZ  CAR  CBC  107.29  3.000
 2DZ  CAW  CAZ  CAR  124.44  3.000
 2DZ  CAW  CAZ  N    125.78  3.000
 2DZ  CAR  CAZ  N    109.70  3.000
 2DZ  NAT  CAW  OAC  126.63  3.000
 2DZ  NAT  CAW  CAZ  114.04  3.000
 2DZ  OAC  CAW  CAZ  119.24  3.000
 2DZ  H11  NAT  SBH  117.19  3.000
 2DZ  H11  NAT  CAW  123.54  3.000
 2DZ  SBH  NAT  CAW  118.82  3.000
 2DZ  CBB  SBH  OAF  105.80  3.000
 2DZ  CBB  SBH  OAE  105.15  3.000
 2DZ  OAF  SBH  OAE  117.18  3.000
 2DZ  OAE  SBH  NAT  107.13  3.000
 2DZ  CBB  SBH  NAT  108.05  3.000
 2DZ  OAF  SBH  NAT  112.93  3.000
 2DZ  CBA  CBB  CAN  118.30  3.000
 2DZ  CAN  CBB  SBH  118.71  3.000
 2DZ  CBA  CBB  SBH  122.65  3.000
 2DZ  H12  CAN  CAL  119.22  3.000
 2DZ  H12  CAN  CBB  120.03  3.000
 2DZ  CAL  CAN  CBB  120.74  3.000
 2DZ  H13  CAL  CAY  121.37  3.000
 2DZ  H13  CAL  CAN  118.68  3.000
 2DZ  CAY  CAL  CAN  119.95  3.000
 2DZ  CAP  CAY  CBG  118.16  3.000
 2DZ  CBG  CAY  CAL  121.68  3.000
 2DZ  CAP  CAY  CAL  120.15  3.000
 2DZ  FAI  CBG  FAK  107.45  3.000
 2DZ  FAI  CBG  FAJ  107.45  3.000
 2DZ  FAK  CBG  FAJ  106.86  3.000
 2DZ  FAJ  CBG  CAY  111.25  3.000
 2DZ  FAI  CBG  CAY  112.43  3.000
 2DZ  FAK  CBG  CAY  111.13  3.000
 2DZ  H14  CAP  CBA  119.78  3.000
 2DZ  H14  CAP  CAY  121.25  3.000
 2DZ  CBA  CAP  CAY  118.96  3.000
 2DZ  NBF  CBA  CAP  116.14  3.000
 2DZ  CAP  CBA  CBB  121.87  3.000
 2DZ  NBF  CBA  CBB  121.98  3.000
 2DZ  OAD  NBF  OAH  125.70  3.000
 2DZ  OAD  NBF  CBA  117.15  3.000
 2DZ  OAH  NBF  CBA  117.09  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
 2DZ  CONST_01  CAM  CAO  CBD  N     180.00   0.0  0
 2DZ  CONST_02  CAQ  CBC  CBD  N     180.00   0.0  0
 2DZ  CONST_03  CAR  CBC  CBD  N       0.00   0.0  0
 2DZ  CONST_04  CBC  CAR  CAZ  N       0.00   0.0  0
 2DZ  CONST_05  CAX  CAM  CAO  CBD     0.00   0.0  0
 2DZ  CONST_06  CAX  CAQ  CBC  CBD     0.00   0.0  0
 2DZ  CONST_07  CAZ  CAR  CBC  CBD     0.00   0.0  0
 2DZ  CONST_08  CAR  CAZ  N    CBD     0.00   0.0  0
 2DZ  CONST_09  CAQ  CAX  CAM  CAO     0.00   0.0  0
 2DZ  CONST_10  CAQ  CBC  CBD  CAO     0.00   0.0  0
 2DZ  CONST_11  CAR  CBC  CBD  CAO   180.00   0.0  0
 2DZ  CONST_12  CAZ  N    CBD  CAO   180.00   0.0  0
 2DZ  CONST_13  CBC  CAQ  CAX  CAM     0.00   0.0  0
 2DZ  CONST_14  CBC  CBD  CAO  CAM     0.00   0.0  0
 2DZ  CONST_15  CAR  CBC  CAQ  CAX   180.00   0.0  0
 2DZ  CONST_16  CAZ  CAR  CBC  CAQ   180.00   0.0  0
 2DZ  CONST_17  CAZ  N    CBD  CBC     0.00   0.0  0
 2DZ  CONST_18  CAY  CAP  CBA  CBB     0.00   0.0  0
 2DZ  CONST_19  CAY  CAL  CAN  CBB     0.00   0.0  0
 2DZ  CONST_20  CAP  CBA  CBB  CAN     0.00   0.0  0
 2DZ  CONST_21  CAP  CAY  CAL  CAN     0.00   0.0  0
 2DZ  CONST_22  CBA  CBB  CAN  CAL     0.00   0.0  0
 2DZ  CONST_23  CBA  CAP  CAY  CAL     0.00   0.0  0
 2DZ  CONST_24  CAO  CBD  N    CA      0.00   0.0  0
 2DZ  CONST_25  CBC  CBD  N    CA    180.00   0.0  0
 2DZ  CONST_26  CAR  CAZ  N    CA    180.00   0.0  0
 2DZ  CONST_27  CAW  CAZ  N    CBD   180.00   0.0  0
 2DZ  CONST_28  OAU  CAX  CAM  CAO   180.00   0.0  0
 2DZ  CONST_29  CBC  CAQ  CAX  OAU   180.00   0.0  0
 2DZ  CONST_30  CAW  CAZ  CAR  CBC   180.00   0.0  0
 2DZ  CONST_31  CAP  CBA  CBB  SBH   180.00   0.0  0
 2DZ  CONST_32  CAL  CAN  CBB  SBH   180.00   0.0  0
 2DZ  CONST_33  NBF  CBA  CBB  CAN   180.00   0.0  0
 2DZ  CONST_34  CBG  CAY  CAL  CAN   180.00   0.0  0
 2DZ  CONST_35  NBF  CBA  CAP  CAY   180.00   0.0  0
 2DZ  CONST_36  CBA  CAP  CAY  CBG   180.00   0.0  0
 2DZ  CONST_37  H4   CAO  CBD  N       0.00   0.0  0
 2DZ  CONST_38  H10  CAR  CAZ  N     180.00   0.0  0
 2DZ  CONST_39  H5   CAM  CAO  CBD   180.00   0.0  0
 2DZ  CONST_40  H9   CAQ  CBC  CBD   180.00   0.0  0
 2DZ  CONST_41  H14  CAP  CBA  CBB   180.00   0.0  0
 2DZ  CONST_42  H13  CAL  CAN  CBB   180.00   0.0  0
 2DZ  CONST_43  H12  CAN  CAL  CAY   180.00   0.0  0
 2DZ  CONST_48  SBH  NAT  CAW  CAZ   180.00   0.0  0
 2DZ  CONST_49  H11  NAT  CAW  CAZ     0.00   0.0  0
 2DZ  CONST_50  SBH  NAT  CAW  OAC     0.00   0.0  0
 2DZ  Var_01    CBD  N    CA   C     -87.71  30.0  2
 2DZ  Var_02    OAC  CAW  CAZ  N     155.48  30.0  2
 2DZ  Var_03    CAQ  CAX  OAU  CAA   178.89  30.0  2
 2DZ  Var_04    CBA  CBB  SBH  NAT    82.77  30.0  2
 2DZ  Var_05    FAK  CBG  CAY  CAL  -119.44  30.0  2
 2DZ  Var_06    N    CA   C    O     -62.87  30.0  2
 2DZ  Var_07    CBB  SBH  NAT  CAW    62.95  30.0  3
 2DZ  Var_08    H6   CAA  OAU  CAX   -61.06  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
 2DZ  plan-1  SBH  0.020
 2DZ  plan-1  CBB  0.020
 2DZ  plan-1  CAN  0.020
 2DZ  plan-1  CAL  0.020
 2DZ  plan-1  CAY  0.020
 2DZ  plan-1  CBG  0.020
 2DZ  plan-1  CAP  0.020
 2DZ  plan-1  CBA  0.020
 2DZ  plan-1  NBF  0.020
 2DZ  plan-1  H12  0.020
 2DZ  plan-1  H13  0.020
 2DZ  plan-1  H14  0.020
 2DZ  plan-2  CA   0.020
 2DZ  plan-2  N    0.020
 2DZ  plan-2  CBD  0.020
 2DZ  plan-2  CAO  0.020
 2DZ  plan-2  CAM  0.020
 2DZ  plan-2  CAX  0.020
 2DZ  plan-2  OAU  0.020
 2DZ  plan-2  CAQ  0.020
 2DZ  plan-2  CBC  0.020
 2DZ  plan-2  CAR  0.020
 2DZ  plan-2  CAZ  0.020
 2DZ  plan-2  CAW  0.020
 2DZ  plan-2  H4   0.020
 2DZ  plan-2  H5   0.020
 2DZ  plan-2  H9   0.020
 2DZ  plan-2  H10  0.020
 2DZ  plan-3  CAZ  0.020
 2DZ  plan-3  CAW  0.020
 2DZ  plan-3  OAC  0.020
 2DZ  plan-3  NAT  0.020
 2DZ  plan-3  SBH  0.020
 2DZ  plan-3  H11  0.020
 2DZ  plan-4  CBA  0.020
 2DZ  plan-4  NBF  0.020
 2DZ  plan-4  OAH  0.020
 2DZ  plan-4  OAD  0.020
 2DZ  plan-5  O    0.020
 2DZ  plan-5  C    0.020
 2DZ  plan-5  OXT  0.020
 2DZ  plan-5  CA   0.020

