# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:03:04 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3[nH]c(Br)c(Br)c3)sc2c1
#
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
 6G9  6G9  '2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid'  ligand  33  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6G9
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
 6G9  C2   C   C     0   0.472   9.4312  -0.4941   0.0532
 6G9  C4   C   C     0   0.434   7.9183  -0.7394   0.1485
 6G9  C7   C   CR6   0   0.373   5.8395   0.5873  -0.0176
 6G9  C8   C   CR16  0  -0.344   5.3954   1.9072  -0.2062
 6G9  C12  C   CR5   0   0.296   1.1692   0.2411   0.1640
 6G9  N13  N   NH1   0  -0.748  -0.1852   0.0243   0.2025
 6G9  C16  C   CR5   0   0.199  -2.5283   0.5274   0.1875
 6G9  C17  C   CR15  0  -0.296  -3.6687   1.1627   0.6265
 6G9  C18  C   CR5   0  -0.157  -4.7533   0.3532   0.2534
 6G9  N22  N   NR15  0  -0.662  -2.9001  -0.6334  -0.4348
 6G9  C24  C   CR56  0  -0.230   3.5766  -0.1011   0.1581
 6G9  O1   O   O     0  -0.412   9.9080   0.5876  -0.1704
 6G9  O3   O   OH1   0  -0.562  10.0958  -1.6056   0.2464
 6G9  O5   O   O     0  -0.431   7.4733  -1.8466   0.3617
 6G9  N6   N   NH1   0  -0.732   7.2241   0.3956  -0.0319
 6G9  C9   C   CR16  0  -0.298   4.0545   2.2227  -0.2123
 6G9  C10  C   CR56  0   0.359   3.1164   1.2090  -0.0284
 6G9  N11  N   N     0  -0.414   1.7518   1.3674  -0.0231
 6G9  C14  C   C     0   0.537  -1.1513   0.9968   0.3600
 6G9  O15  O   O     0  -0.413  -0.9056   2.1495   0.6336
 6G9  BR1  BR  BR    0  -0.010  -6.5498   0.6751   0.5858
 6G9  C20  C   CR5   0   0.162  -4.2442  -0.7435  -0.4083
 6G9  BR2  BR  BR    0   0.051  -5.1434  -2.1592  -1.1746
 6G9  S23  S   S2    0   0.225   2.2172  -1.1561   0.3634
 6G9  C25  C   CR16  0  -0.340   4.9210  -0.4410   0.1672
 6G9  H1   H   HCR6  0   0.282   6.1241   2.6957  -0.3486
 6G9  H2   H   HNH1  0   0.431  -0.4818  -0.9401   0.2235
 6G9  H3   H   HCR5  0   0.291  -3.7111   2.0902   1.1743
 6G9  H4   H   HNR5  0   0.436  -2.2918  -1.2616  -0.9396
 6G9  H5   H   HOH1  0   0.498  11.0505  -1.4455   0.1866
 6G9  H6   H   HNH1  0   0.429   7.7777   1.2256  -0.1971
 6G9  H7   H   HCR6  0   0.274   3.7313   3.2445  -0.3597
 6G9  H8   H   HCR6  0   0.300   5.2288  -1.4632   0.3135

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
 6G9  BR1  C18  single    1.855  0.020  1.855
 6G9  C18  C17  aromatic  1.404  0.020  1.404
 6G9  C18  C20  aromatic  1.378  0.020  1.378
 6G9  C17  C16  aromatic  1.377  0.020  1.377
 6G9  BR2  C20  single    1.844  0.020  1.844
 6G9  C20  N22  aromatic  1.349  0.020  1.349
 6G9  C16  N22  aromatic  1.368  0.020  1.368
 6G9  C16  C14  single    1.465  0.020  1.465
 6G9  N13  C14  single    1.380  0.020  1.380
 6G9  N13  C12  single    1.372  0.020  1.372
 6G9  C14  O15  double    1.210  0.020  1.210
 6G9  N11  C12  aromatic  1.282  0.020  1.282
 6G9  N11  C10  aromatic  1.374  0.020  1.374
 6G9  C12  S23  aromatic  1.758  0.020  1.758
 6G9  C9   C10  aromatic  1.393  0.020  1.393
 6G9  C9   C8   aromatic  1.378  0.020  1.378
 6G9  C10  C24  aromatic  1.401  0.020  1.401
 6G9  S23  C24  aromatic  1.733  0.020  1.733
 6G9  C8   C7   aromatic  1.405  0.020  1.405
 6G9  C24  C25  aromatic  1.387  0.020  1.387
 6G9  C7   C25  aromatic  1.391  0.020  1.391
 6G9  C7   N6   single    1.398  0.020  1.398
 6G9  N6   C4   single    1.343  0.020  1.343
 6G9  C4   O5   double    1.212  0.020  1.212
 6G9  C4   C2   single    1.536  0.020  1.536
 6G9  C2   O1   double    1.203  0.020  1.203
 6G9  C2   O3   single    1.309  0.020  1.309
 6G9  C8   H1   single    0.930  0.020  1.080
 6G9  N13  H2   single    0.860  0.020  1.020
 6G9  C17  H3   single    0.930  0.020  1.080
 6G9  N22  H4   single    0.860  0.020  1.020
 6G9  O3   H5   single    0.850  0.020  0.980
 6G9  N6   H6   single    0.860  0.020  1.020
 6G9  C9   H7   single    0.930  0.020  1.080
 6G9  C25  H8   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
 6G9  O3   C2   O1   126.12  3.000
 6G9  O3   C2   C4   110.81  3.000
 6G9  O1   C2   C4   123.07  3.000
 6G9  N6   C4   O5   127.30  3.000
 6G9  O5   C4   C2   121.23  3.000
 6G9  N6   C4   C2   111.47  3.000
 6G9  C25  C7   N6   123.64  3.000
 6G9  N6   C7   C8   116.13  3.000
 6G9  C25  C7   C8   120.23  3.000
 6G9  H1   C8   C9   119.18  3.000
 6G9  H1   C8   C7   119.27  3.000
 6G9  C9   C8   C7   121.56  3.000
 6G9  S23  C12  N11  116.36  3.000
 6G9  S23  C12  N13  117.36  3.000
 6G9  N11  C12  N13  126.27  3.000
 6G9  H2   N13  C14  117.73  3.000
 6G9  H2   N13  C12  116.21  3.000
 6G9  C14  N13  C12  125.66  3.000
 6G9  C14  C16  N22  125.50  3.000
 6G9  C14  C16  C17  126.36  3.000
 6G9  N22  C16  C17  108.14  3.000
 6G9  H3   C17  C18  126.92  3.000
 6G9  H3   C17  C16  126.26  3.000
 6G9  C18  C17  C16  106.80  3.000
 6G9  C20  C18  BR1  125.57  3.000
 6G9  C20  C18  C17  107.52  3.000
 6G9  BR1  C18  C17  126.90  3.000
 6G9  H4   N22  C20  124.00  3.000
 6G9  H4   N22  C16  126.26  3.000
 6G9  C20  N22  C16  109.33  3.000
 6G9  C25  C24  S23  127.63  3.000
 6G9  C25  C24  C10  123.26  3.000
 6G9  S23  C24  C10  109.11  3.000
 6G9  H5   O3   C2   110.52  3.000
 6G9  H6   N6   C7   115.55  3.000
 6G9  H6   N6   C4   115.64  3.000
 6G9  C7   N6   C4   128.81  3.000
 6G9  H7   C9   C10  120.27  3.000
 6G9  H7   C9   C8   120.51  3.000
 6G9  C10  C9   C8   119.21  3.000
 6G9  N11  C10  C9   125.83  3.000
 6G9  C9   C10  C24  118.47  3.000
 6G9  N11  C10  C24  115.70  3.000
 6G9  C10  N11  C12  110.53  3.000
 6G9  O15  C14  C16  121.52  3.000
 6G9  O15  C14  N13  123.71  3.000
 6G9  C16  C14  N13  114.76  3.000
 6G9  BR2  C20  N22  122.72  3.000
 6G9  N22  C20  C18  108.21  3.000
 6G9  BR2  C20  C18  129.08  3.000
 6G9  C24  S23  C12   88.30  3.000
 6G9  H8   C25  C24  120.69  3.000
 6G9  H8   C25  C7   122.05  3.000
 6G9  C24  C25  C7   117.26  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
 6G9  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 6G9  CONST_02  C10  C24  C25  C7     0.00   0.0  0
 6G9  CONST_03  S23  C24  C25  C7   180.00   0.0  0
 6G9  CONST_04  N11  C10  C9   C8   180.00   0.0  0
 6G9  CONST_05  C24  C10  C9   C8     0.00   0.0  0
 6G9  CONST_06  C24  C25  C7   C8     0.00   0.0  0
 6G9  CONST_07  C9   C10  N11  C12  180.00   0.0  0
 6G9  CONST_08  C24  C10  N11  C12    0.00   0.0  0
 6G9  CONST_09  C10  C24  S23  C12    0.00   0.0  0
 6G9  CONST_10  C25  C24  S23  C12  180.00   0.0  0
 6G9  CONST_11  C20  C18  C17  C16    0.00   0.0  0
 6G9  CONST_12  C18  C20  N22  C16    0.00   0.0  0
 6G9  CONST_13  N22  C20  C18  C17    0.00   0.0  0
 6G9  CONST_14  C20  N22  C16  C17    0.00   0.0  0
 6G9  CONST_15  N22  C16  C17  C18    0.00   0.0  0
 6G9  CONST_16  N11  C12  S23  C24    0.00   0.0  0
 6G9  CONST_17  S23  C24  C10  C9   180.00   0.0  0
 6G9  CONST_18  C25  C24  C10  C9     0.00   0.0  0
 6G9  CONST_19  C25  C7   C8   C9     0.00   0.0  0
 6G9  CONST_20  S23  C12  N11  C10    0.00   0.0  0
 6G9  CONST_21  S23  C24  C10  N11    0.00   0.0  0
 6G9  CONST_22  C25  C24  C10  N11  180.00   0.0  0
 6G9  CONST_23  C10  N11  C12  N13  180.00   0.0  0
 6G9  CONST_24  C24  S23  C12  N13  180.00   0.0  0
 6G9  CONST_25  BR1  C18  C17  C16  180.00   0.0  0
 6G9  CONST_26  BR2  C20  N22  C16  180.00   0.0  0
 6G9  CONST_27  BR2  C20  C18  C17  180.00   0.0  0
 6G9  CONST_28  C14  C16  C17  C18  180.00   0.0  0
 6G9  CONST_29  BR1  C18  C20  N22  180.00   0.0  0
 6G9  CONST_30  N6   C7   C25  C24  180.00   0.0  0
 6G9  CONST_31  C9   C8   C7   N6   180.00   0.0  0
 6G9  CONST_32  C20  N22  C16  C14  180.00   0.0  0
 6G9  CONST_33  H7   C9   C8   C7   180.00   0.0  0
 6G9  CONST_34  H8   C25  C7   C8   180.00   0.0  0
 6G9  CONST_35  H4   N22  C16  C17  180.00   0.0  0
 6G9  CONST_36  H3   C17  C16  N22  180.00   0.0  0
 6G9  CONST_37  H1   C8   C9   C10  180.00   0.0  0
 6G9  CONST_38  C16  C14  N13  C12  180.00   0.0  0
 6G9  CONST_39  C8   C7   N6   C4   180.00   0.0  0
 6G9  CONST_40  C25  C7   N6   C4     0.00   0.0  0
 6G9  CONST_43  H6   N6   C7   C8     0.00   0.0  0
 6G9  CONST_44  H2   N13  C12  N11  180.00   0.0  0
 6G9  CONST_45  C7   N6   C4   C2   180.00   0.0  0
 6G9  CONST_46  O5   C4   N6   C7     0.00   0.0  0
 6G9  CONST_47  O15  C14  N13  C12    0.00   0.0  0
 6G9  CONST_48  H5   O3   C2   C4   180.00   0.0  0
 6G9  Var_01    C17  C16  C14  N13  161.37  30.0  2
 6G9  Var_02    N6   C4   C2   O1    -0.73  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
 6G9  plan-1  C16  0.020
 6G9  plan-1  C17  0.020
 6G9  plan-1  C18  0.020
 6G9  plan-1  N22  0.020
 6G9  plan-1  C14  0.020
 6G9  plan-1  BR1  0.020
 6G9  plan-1  C20  0.020
 6G9  plan-1  BR2  0.020
 6G9  plan-1  H3   0.020
 6G9  plan-1  H4   0.020
 6G9  plan-2  C2   0.020
 6G9  plan-2  C4   0.020
 6G9  plan-2  O1   0.020
 6G9  plan-2  O3   0.020
 6G9  plan-2  H5   0.020
 6G9  plan-3  C7   0.020
 6G9  plan-3  C8   0.020
 6G9  plan-3  C12  0.020
 6G9  plan-3  N13  0.020
 6G9  plan-3  C24  0.020
 6G9  plan-3  N6   0.020
 6G9  plan-3  C9   0.020
 6G9  plan-3  C10  0.020
 6G9  plan-3  N11  0.020
 6G9  plan-3  S23  0.020
 6G9  plan-3  C25  0.020
 6G9  plan-3  H1   0.020
 6G9  plan-3  H7   0.020
 6G9  plan-3  H8   0.020
 6G9  plan-4  C2   0.020
 6G9  plan-4  C4   0.020
 6G9  plan-4  C7   0.020
 6G9  plan-4  O5   0.020
 6G9  plan-4  N6   0.020
 6G9  plan-4  H6   0.020
 6G9  plan-5  C12  0.020
 6G9  plan-5  N13  0.020
 6G9  plan-5  C16  0.020
 6G9  plan-5  C14  0.020
 6G9  plan-5  O15  0.020
 6G9  plan-5  H2   0.020

