# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 17:25:35 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12
#
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
 3SU  3SU  '(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid'  ligand  24  16  .  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_3SU
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
 3SU  OAM  O   OH1   0  -0.596  -6.0184   0.7490   0.0903
 3SU  CAL  C   C     0   0.559  -4.7650   1.1786   0.0394
 3SU  OAN  O   O     0  -0.449  -4.4710   2.3526   0.0179
 3SU  CAJ  C   C     0  -0.338  -3.7871   0.0704  -0.0128
 3SU  SAP  S   S2    0  -0.169  -4.4328  -1.5728   0.0548
 3SU  CAI  C   C1    0  -0.228  -2.4796   0.3876  -0.1216
 3SU  CAH  C   CR5   0   0.012  -1.3205  -0.4402  -0.2663
 3SU  CAE  C   CR56  0   0.060   0.0301   0.0640  -0.2158
 3SU  CAD  C   CR16  0  -0.362   0.5867   1.3224   0.0182
 3SU  CAC  C   CR16  0  -0.232   1.9598   1.4682   0.0004
 3SU  CAB  C   CR6   0  -0.140   2.7815   0.3594  -0.2483
 3SU  BR   BR  BR    0  -0.051   4.6558   0.6069  -0.2617
 3SU  CAG  C   CR16  0  -0.264   2.2745  -0.9023  -0.4832
 3SU  CAF  C   CR56  0   0.373   0.8886  -1.0213  -0.4621
 3SU  NAA  N   NR15  0  -0.675   0.1026  -2.1234  -0.6577
 3SU  CAK  C   CR15  0  -0.046  -1.1997  -1.7928  -0.5399
 3SU  H1   H   HOH1  0   0.486  -6.6231   1.5058   0.1026
 3SU  H2   H   H     0   0.270  -2.2640   1.4508  -0.0827
 3SU  H4   H   HCR6  0   0.261  -0.0364   2.1857   0.2161
 3SU  H5   H   HCR6  0   0.277   2.3959   2.4410   0.1820
 3SU  H6   H   HCR6  0   0.291   2.9102  -1.7567  -0.6737
 3SU  H7   H   HNR5  0   0.426   0.4347  -3.0547  -0.8508
 3SU  H8   H   HCR5  0   0.302  -1.9548  -2.5441  -0.6931
 3SU  H9   H   HSH1  0   0.234  -3.5078  -2.0799   0.8830

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
 3SU  BR   CAB  single    1.891  0.020  1.891
 3SU  CAC  CAB  aromatic  1.402  0.020  1.402
 3SU  CAC  CAD  aromatic  1.381  0.020  1.381
 3SU  CAB  CAG  aromatic  1.380  0.020  1.380
 3SU  CAD  CAE  aromatic  1.396  0.020  1.396
 3SU  CAG  CAF  aromatic  1.391  0.020  1.391
 3SU  CAE  CAF  aromatic  1.405  0.020  1.405
 3SU  CAE  CAH  aromatic  1.443  0.020  1.443
 3SU  CAF  NAA  aromatic  1.368  0.020  1.368
 3SU  OAN  CAL  double    1.210  0.020  1.210
 3SU  CAI  CAH  single    1.432  0.020  1.432
 3SU  CAI  CAJ  double    1.350  0.020  1.350
 3SU  CAH  CAK  aromatic  1.385  0.020  1.385
 3SU  CAL  CAJ  single    1.479  0.020  1.479
 3SU  CAL  OAM  single    1.326  0.020  1.326
 3SU  NAA  CAK  aromatic  1.349  0.020  1.349
 3SU  CAJ  SAP  single    1.767  0.020  1.767
 3SU  OAM  H1   single    0.850  0.020  0.980
 3SU  CAI  H2   single    0.930  0.020  1.080
 3SU  CAD  H4   single    0.930  0.020  1.080
 3SU  CAC  H5   single    0.930  0.020  1.080
 3SU  CAG  H6   single    0.930  0.020  1.080
 3SU  NAA  H7   single    0.860  0.020  1.020
 3SU  CAK  H8   single    0.930  0.020  1.080
 3SU  SAP  H9   single    1.200  0.020  1.300

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
 3SU  H1   OAM  CAL  109.72  3.000
 3SU  CAJ  CAL  OAN  124.44  3.000
 3SU  CAJ  CAL  OAM  112.56  3.000
 3SU  OAN  CAL  OAM  122.99  3.000
 3SU  CAI  CAJ  SAP  125.15  3.000
 3SU  SAP  CAJ  CAL  117.00  3.000
 3SU  CAI  CAJ  CAL  117.86  3.000
 3SU  H9   SAP  CAJ   97.08  3.000
 3SU  H2   CAI  CAH  114.15  3.000
 3SU  H2   CAI  CAJ  114.81  3.000
 3SU  CAH  CAI  CAJ  131.03  3.000
 3SU  CAK  CAH  CAE  105.46  3.000
 3SU  CAK  CAH  CAI  130.93  3.000
 3SU  CAE  CAH  CAI  123.53  3.000
 3SU  CAF  CAE  CAD  118.82  3.000
 3SU  CAF  CAE  CAH  107.21  3.000
 3SU  CAD  CAE  CAH  133.97  3.000
 3SU  H4   CAD  CAC  119.37  3.000
 3SU  H4   CAD  CAE  121.32  3.000
 3SU  CAC  CAD  CAE  119.31  3.000
 3SU  H5   CAC  CAB  120.32  3.000
 3SU  H5   CAC  CAD  119.59  3.000
 3SU  CAB  CAC  CAD  120.10  3.000
 3SU  CAG  CAB  BR   118.86  3.000
 3SU  CAG  CAB  CAC  122.54  3.000
 3SU  BR   CAB  CAC  118.60  3.000
 3SU  H6   CAG  CAF  121.37  3.000
 3SU  H6   CAG  CAB  122.43  3.000
 3SU  CAF  CAG  CAB  116.20  3.000
 3SU  NAA  CAF  CAG  129.73  3.000
 3SU  NAA  CAF  CAE  107.24  3.000
 3SU  CAG  CAF  CAE  123.03  3.000
 3SU  H7   NAA  CAK  124.17  3.000
 3SU  H7   NAA  CAF  125.66  3.000
 3SU  CAK  NAA  CAF  110.17  3.000
 3SU  H8   CAK  NAA  119.59  3.000
 3SU  H8   CAK  CAH  130.44  3.000
 3SU  NAA  CAK  CAH  109.93  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
 3SU  CONST_01  CAC  CAD  CAE  CAH   180.00   0.0  0
 3SU  CONST_02  CAG  CAF  CAE  CAH   180.00   0.0  0
 3SU  CONST_03  NAA  CAF  CAE  CAH     0.00   0.0  0
 3SU  CONST_04  CAF  NAA  CAK  CAH     0.00   0.0  0
 3SU  CONST_05  CAB  CAC  CAD  CAE     0.00   0.0  0
 3SU  CONST_06  CAB  CAG  CAF  CAE     0.00   0.0  0
 3SU  CONST_07  CAK  NAA  CAF  CAE     0.00   0.0  0
 3SU  CONST_08  NAA  CAK  CAH  CAE     0.00   0.0  0
 3SU  CONST_09  CAG  CAB  CAC  CAD     0.00   0.0  0
 3SU  CONST_10  CAG  CAF  CAE  CAD     0.00   0.0  0
 3SU  CONST_11  NAA  CAF  CAE  CAD   180.00   0.0  0
 3SU  CONST_12  CAK  CAH  CAE  CAD   180.00   0.0  0
 3SU  CONST_13  CAF  CAG  CAB  CAC     0.00   0.0  0
 3SU  CONST_14  CAF  CAE  CAD  CAC     0.00   0.0  0
 3SU  CONST_15  NAA  CAF  CAG  CAB   180.00   0.0  0
 3SU  CONST_16  CAK  NAA  CAF  CAG   180.00   0.0  0
 3SU  CONST_17  CAK  CAH  CAE  CAF     0.00   0.0  0
 3SU  CONST_18  CAD  CAE  CAH  CAI     0.00   0.0  0
 3SU  CONST_19  CAF  CAE  CAH  CAI   180.00   0.0  0
 3SU  CONST_20  NAA  CAK  CAH  CAI   180.00   0.0  0
 3SU  CONST_21  BR   CAB  CAC  CAD   180.00   0.0  0
 3SU  CONST_22  CAF  CAG  CAB  BR    180.00   0.0  0
 3SU  CONST_23  H4   CAD  CAE  CAH     0.00   0.0  0
 3SU  CONST_24  H7   NAA  CAK  CAH   180.00   0.0  0
 3SU  CONST_25  H5   CAC  CAD  CAE   180.00   0.0  0
 3SU  CONST_26  H6   CAG  CAF  CAE   180.00   0.0  0
 3SU  CONST_27  H8   CAK  CAH  CAE   180.00   0.0  0
 3SU  CONST_28  H1   OAM  CAL  OAN     0.00   0.0  0
 3SU  Var_01    CAE  CAH  CAI  CAJ  -172.62  30.0  2
 3SU  Var_02    CAH  CAI  CAJ  CAL  -176.18   0.0  2
 3SU  Var_03    CAI  CAJ  CAL  OAM   177.38  30.0  2

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
 3SU  plan-1  CAI  0.020
 3SU  plan-1  CAH  0.020
 3SU  plan-1  CAE  0.020
 3SU  plan-1  CAD  0.020
 3SU  plan-1  CAC  0.020
 3SU  plan-1  CAB  0.020
 3SU  plan-1  BR   0.020
 3SU  plan-1  CAG  0.020
 3SU  plan-1  CAF  0.020
 3SU  plan-1  NAA  0.020
 3SU  plan-1  CAK  0.020
 3SU  plan-1  H4   0.020
 3SU  plan-1  H5   0.020
 3SU  plan-1  H6   0.020
 3SU  plan-1  H7   0.020
 3SU  plan-1  H8   0.020
 3SU  plan-2  OAM  0.020
 3SU  plan-2  CAL  0.020
 3SU  plan-2  OAN  0.020
 3SU  plan-2  CAJ  0.020
 3SU  plan-2  H1   0.020
 3SU  plan-3  CAL  0.020
 3SU  plan-3  CAJ  0.020
 3SU  plan-3  SAP  0.020
 3SU  plan-3  CAI  0.020
 3SU  plan-3  CAH  0.020
 3SU  plan-3  H2   0.020

