# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 05:07:16 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-methyl-furan-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(cc1C(O)=O)[S](=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O
#
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
 604  604  '5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-methyl-furan-3-carboxylic acid'  D-saccharide  53  33  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_604
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
 604  C1   C   CR16   0  -0.237   7.0296   2.6847  -0.0889
 604  C2   C   CR16   0  -0.266   5.6728   2.7128   0.1877
 604  C3   C   CR16   0  -0.226   7.6917   1.4764  -0.2603
 604  C4   C   CR16   0  -0.270   5.6076   0.3067   0.1062
 604  C5   C   CR15   0  -0.322  -6.6285   0.2521  -1.1014
 604  C6   C   CR6    0  -0.033   4.9530   1.5247   0.2705
 604  C7   C   CR5    0  -0.202  -7.2429   0.9988  -0.0525
 604  C8   C   CR6    0  -0.096   6.9694   0.2978  -0.1544
 604  C9   C   CR5    0   0.369  -6.7575   0.4794   1.1162
 604  C10  C   CR5    0   0.100  -5.8370  -0.6572  -0.4922
 604  C11  C   C      0   0.543   3.4909   1.5988   0.5883
 604  C13  C   CH1    0  -0.157   1.3344   0.4457   0.3501
 604  C14  C   CH1    0   0.047   1.0972  -0.7360   1.2882
 604  C15  C   CH1    0  -0.001  -0.4019  -0.9235   1.5026
 604  C16  C   CH1    0   0.009  -1.1032  -1.0552   0.1486
 604  C17  C   CH1    0   0.266   0.5405   0.2800  -0.9469
 604  C19  C   CH2    0  -0.309  -2.6111  -1.1128   0.2948
 604  N20  N   NH1    0  -0.649   2.7347   0.6202   0.0631
 604  N21  N   NC1    0  -0.728  -3.2190  -1.2975  -1.0171
 604  O22  O   O      0  -0.585  -8.7089   2.6620   0.7491
 604  O23  O   O      0  -0.480   3.0477   2.5154   1.2630
 604  O24  O   OC    -1  -0.592  -8.4584   2.4093  -1.4535
 604  O27  O   O      0  -0.421  -5.8995  -0.5298   0.8498
 604  O28  O   O2     0  -0.508  -0.8151   0.0744  -0.6592
 604  O29  O   OH1    0  -0.660   1.7689  -0.4680   2.4898
 604  O30  O   OH1    0  -0.673  -0.5816  -2.0842   2.2817
 604  O31  O   OH1    0  -0.665   1.1024  -0.7701  -1.6646
 604  S32  S   S      0   1.352  -4.7555  -1.8605  -1.1398
 604  BR   BR  BR     0  -0.034   7.8573  -1.3553  -0.3588
 604  H1   H   HCR6   0   0.276   7.5853   3.6091  -0.1703
 604  H2   H   HCR6   0   0.270   5.1706   3.6598   0.3309
 604  H3   H   HCR6   0   0.287   8.7534   1.4650  -0.4664
 604  H4   H   HCR6   0   0.283   5.0709  -0.6279   0.2089
 604  H5   H   HCR5   0   0.280  -6.7718   0.3829  -2.1610
 604  H6   H   HCH1   0   0.283   0.9782   1.3565   0.8356
 604  H7   H   HCH1   0   0.216   1.4904  -1.6504   0.8174
 604  H8   H   HCH1   0   0.230  -0.7902  -0.0340   2.0193
 604  H9   H   HCH1   0   0.239  -0.7682  -1.9796  -0.3396
 604  H10  H   HCH1   0   0.253   0.5718   1.2145  -1.5165
 604  H11  H   HCH3   0   0.257  -7.3773  -0.0756   3.0804
 604  H12  H   HCH3   0   0.256  -6.0452   1.0752   3.0357
 604  H13  H   HCH3   0   0.270  -7.6831   1.6080   2.6283
 604  H14  H   HCH2   0   0.271  -2.8667  -1.9659   0.9209
 604  H15  H   HCH2   0   0.249  -2.9719  -0.2047   0.7901
 604  H16  H   HNH1   0   0.406   3.1618  -0.0566  -0.5497
 604  H17  H   HNC1   0   0.414  -3.0475  -0.5330  -1.6625
 604  H19  H   HOH1   0   0.452   1.6854  -1.2418   3.0566
 604  H20  H   HOH1   0   0.464  -1.3431  -1.9688   2.8565
 604  H21  H   HOH1   0   0.470   0.8091  -0.7263  -2.5811
 604  C12  C   C      0   0.366  -8.2239   2.1240  -0.2642
 604  O25  O   OS     0  -0.653  -4.8426  -3.0340  -0.2898
 604  O26  O   OS     0  -0.649  -5.0509  -1.9369  -2.5580
 604  C18  C   CH3    0  -0.760  -6.9776   0.7882   2.5458

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
 604  BR   C8   single    1.888  0.020  1.888
 604  C3   C8   aromatic  1.386  0.020  1.386
 604  C3   C1   aromatic  1.388  0.020  1.388
 604  C8   C4   aromatic  1.387  0.020  1.387
 604  C1   C2   aromatic  1.385  0.020  1.385
 604  C4   C6   aromatic  1.392  0.020  1.392
 604  O29  C14  single    1.402  0.020  1.402
 604  C2   C6   aromatic  1.392  0.020  1.392
 604  C6   C11  single    1.498  0.020  1.498
 604  C11  N20  single    1.344  0.020  1.344
 604  C11  O23  double    1.221  0.020  1.221
 604  N20  C13  single    1.440  0.020  1.440
 604  C14  C13  single    1.527  0.020  1.527
 604  C14  C15  single    1.526  0.020  1.526
 604  O30  C15  single    1.409  0.020  1.409
 604  C13  C17  single    1.530  0.020  1.530
 604  C15  C16  single    1.531  0.020  1.531
 604  C17  O31  single    1.391  0.020  1.391
 604  C17  O28  single    1.401  0.020  1.401
 604  C16  O28  single    1.418  0.020  1.418
 604  C16  C19  single    1.516  0.020  1.516
 604  N21  C19  single    1.458  0.020  1.458
 604  N21  S32  single    1.641  0.020  1.641
 604  O26  S32  double    1.451  0.020  1.451
 604  S32  O25  double    1.452  0.020  1.452
 604  S32  C10  single    1.743  0.020  1.743
 604  O27  C10  aromatic  1.350  0.020  1.350
 604  O27  C9   aromatic  1.351  0.020  1.351
 604  C10  C5   aromatic  1.351  0.020  1.351
 604  C18  C9   single    1.479  0.020  1.479
 604  C9   C7   aromatic  1.368  0.020  1.368
 604  C5   C7   aromatic  1.427  0.020  1.427
 604  C7   C12  single    1.508  0.020  1.508
 604  C12  O22  deloc     1.246  0.020  1.246
 604  C12  O24  deloc     1.245  0.020  1.245
 604  C1   H1   single    0.930  0.020  1.080
 604  C2   H2   single    0.930  0.020  1.080
 604  C3   H3   single    0.930  0.020  1.080
 604  C4   H4   single    0.930  0.020  1.080
 604  C5   H5   single    0.930  0.020  1.080
 604  C13  H6   single    0.970  0.020  1.090
 604  C14  H7   single    0.970  0.020  1.090
 604  C15  H8   single    0.970  0.020  1.090
 604  C16  H9   single    0.970  0.020  1.090
 604  C17  H10  single    0.970  0.020  1.090
 604  C18  H11  single    0.970  0.020  1.090
 604  C18  H12  single    0.970  0.020  1.090
 604  C18  H13  single    0.970  0.020  1.090
 604  C19  H14  single    0.970  0.020  1.090
 604  C19  H15  single    0.970  0.020  1.090
 604  N20  H16  single    0.860  0.020  1.020
 604  N21  H17  single    0.890  0.020  1.040
 604  O29  H19  single    0.850  0.020  0.980
 604  O30  H20  single    0.850  0.020  0.980
 604  O31  H21  single    0.850  0.020  0.980

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
 604  H1   C1   C3   119.30  3.000
 604  H1   C1   C2   120.07  3.000
 604  C3   C1   C2   120.63  3.000
 604  H2   C2   C6   119.97  3.000
 604  H2   C2   C1   119.94  3.000
 604  C6   C2   C1   120.08  3.000
 604  H3   C3   C8   121.13  3.000
 604  H3   C3   C1   120.05  3.000
 604  C8   C3   C1   118.81  3.000
 604  H4   C4   C8   119.94  3.000
 604  H4   C4   C6   120.73  3.000
 604  C8   C4   C6   119.31  3.000
 604  H5   C5   C10  127.11  3.000
 604  H5   C5   C7   127.04  3.000
 604  C10  C5   C7   105.85  3.000
 604  C11  C6   C4   121.81  3.000
 604  C11  C6   C2   118.37  3.000
 604  C4   C6   C2   119.78  3.000
 604  C12  C7   C9   129.36  3.000
 604  C12  C7   C5   124.58  3.000
 604  C9   C7   C5   106.05  3.000
 604  BR   C8   C4   119.21  3.000
 604  C4   C8   C3   121.37  3.000
 604  BR   C8   C3   119.42  3.000
 604  O27  C9   C18  116.17  3.000
 604  C18  C9   C7   133.92  3.000
 604  O27  C9   C7   109.91  3.000
 604  S32  C10  O27  117.61  3.000
 604  O27  C10  C5   110.97  3.000
 604  S32  C10  C5   131.37  3.000
 604  O23  C11  N20  123.94  3.000
 604  O23  C11  C6   120.56  3.000
 604  N20  C11  C6   115.49  3.000
 604  H6   C13  N20  107.74  3.000
 604  H6   C13  C17  107.34  3.000
 604  N20  C13  C17  110.42  3.000
 604  H6   C13  C14  108.76  3.000
 604  C17  C13  C14  110.88  3.000
 604  N20  C13  C14  111.54  3.000
 604  H7   C14  O29  110.73  3.000
 604  H7   C14  C15  107.99  3.000
 604  O29  C14  C15  111.94  3.000
 604  H7   C14  C13  108.93  3.000
 604  C15  C14  C13  109.51  3.000
 604  O29  C14  C13  107.70  3.000
 604  H8   C15  O30  111.19  3.000
 604  H8   C15  C16  108.87  3.000
 604  O30  C15  C16  111.09  3.000
 604  H8   C15  C14  108.27  3.000
 604  C16  C15  C14  109.66  3.000
 604  O30  C15  C14  107.70  3.000
 604  H9   C16  O28  110.82  3.000
 604  H9   C16  C19  108.33  3.000
 604  O28  C16  C19  106.69  3.000
 604  H9   C16  C15  109.03  3.000
 604  C19  C16  C15  111.95  3.000
 604  O28  C16  C15  110.02  3.000
 604  H10  C17  O31  111.38  3.000
 604  H10  C17  O28  105.06  3.000
 604  O31  C17  O28  112.72  3.000
 604  H10  C17  C13  109.50  3.000
 604  O28  C17  C13  110.12  3.000
 604  O31  C17  C13  108.04  3.000
 604  H15  C19  H14  108.19  3.000
 604  H15  C19  N21  112.00  3.000
 604  H14  C19  N21  108.68  3.000
 604  H15  C19  C16  109.86  3.000
 604  H14  C19  C16  108.59  3.000
 604  N21  C19  C16  109.44  3.000
 604  H16  N20  C13  116.86  3.000
 604  H16  N20  C11  119.22  3.000
 604  C13  N20  C11  123.89  3.000
 604  H17  N21  S32  111.66  3.000
 604  H17  N21  C19  113.97  3.000
 604  S32  N21  C19  120.09  3.000
 604  C10  O27  C9   107.21  3.000
 604  C17  O28  C16  115.49  3.000
 604  H19  O29  C14  108.02  3.000
 604  H20  O30  C15  109.43  3.000
 604  H21  O31  C17  109.49  3.000
 604  O26  S32  O25  121.18  3.000
 604  O25  S32  N21  106.84  3.000
 604  O26  S32  N21  106.37  3.000
 604  O25  S32  C10  107.66  3.000
 604  O26  S32  C10  105.86  3.000
 604  N21  S32  C10  108.44  3.000
 604  O24  C12  O22  127.20  3.000
 604  O24  C12  C7   115.32  3.000
 604  O22  C12  C7   117.48  3.000
 604  H13  C18  H12  108.82  3.000
 604  H13  C18  H11  108.82  3.000
 604  H12  C18  H11  107.52  3.000
 604  H13  C18  C9   109.15  3.000
 604  H12  C18  C9   111.20  3.000
 604  H11  C18  C9   111.26  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
 604  CONST_01  C4   C8   C3   C1     0.00   0.0  0
 604  CONST_02  C4   C6   C2   C1     0.00   0.0  0
 604  CONST_03  C8   C3   C1   C2     0.00   0.0  0
 604  CONST_04  C8   C4   C6   C2     0.00   0.0  0
 604  CONST_05  C6   C4   C8   C3     0.00   0.0  0
 604  CONST_06  C6   C2   C1   C3     0.00   0.0  0
 604  CONST_07  C9   O27  C10  C5     0.00   0.0  0
 604  CONST_08  O27  C9   C7   C5     0.00   0.0  0
 604  CONST_09  C10  O27  C9   C7     0.00   0.0  0
 604  CONST_10  O27  C10  C5   C7     0.00   0.0  0
 604  CONST_11  C10  C5   C7   C9     0.00   0.0  0
 604  CONST_12  BR   C8   C3   C1   180.00   0.0  0
 604  CONST_13  C11  C6   C2   C1   180.00   0.0  0
 604  CONST_14  C18  C9   C7   C5   180.00   0.0  0
 604  CONST_15  BR   C8   C4   C6   180.00   0.0  0
 604  CONST_16  S32  C10  C5   C7   180.00   0.0  0
 604  CONST_17  C11  C6   C4   C8   180.00   0.0  0
 604  CONST_18  S32  C10  O27  C9   180.00   0.0  0
 604  CONST_19  C18  C9   O27  C10  180.00   0.0  0
 604  CONST_20  C12  C7   C5   C10  180.00   0.0  0
 604  CONST_21  O27  C9   C7   C12  180.00   0.0  0
 604  CONST_22  H3   C3   C1   C2   180.00   0.0  0
 604  CONST_23  H4   C4   C6   C2   180.00   0.0  0
 604  CONST_24  H2   C2   C1   C3   180.00   0.0  0
 604  CONST_25  H1   C1   C2   C6   180.00   0.0  0
 604  CONST_26  H5   C5   C7   C9   180.00   0.0  0
 604  CONST_27  C13  N20  C11  C6   180.00   0.0  0
 604  CONST_28  O23  C11  N20  C13    0.00   0.0  0
 604  CONST_29  H16  N20  C11  C6     0.00   0.0  0
 604  Var_01    N20  C11  C6   C2   149.62  30.0  2
 604  Var_02    N21  S32  C10  C5   101.54  30.0  2
 604  Var_03    O22  C12  C7   C5   178.03  30.0  2
 604  Var_04    H11  C18  C9   C7   120.17  30.0  2
 604  Var_05    C19  N21  S32  C10   66.92  30.0  1
 604  Var_06    S32  N21  C19  C16  160.73  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 604  chir_01  C13  N20  C14  C17  positiv
 604  chir_02  C14  O29  C13  C15  positiv
 604  chir_03  C15  O30  C14  C16  negativ
 604  chir_04  C16  O28  C15  C19  negativ
 604  chir_05  C17  O31  O28  C13  negativ

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
 604  plan-1  C5   0.020
 604  plan-1  C7   0.020
 604  plan-1  C9   0.020
 604  plan-1  C10  0.020
 604  plan-1  O27  0.020
 604  plan-1  S32  0.020
 604  plan-1  H5   0.020
 604  plan-1  C12  0.020
 604  plan-1  C18  0.020
 604  plan-2  C1   0.020
 604  plan-2  C2   0.020
 604  plan-2  C3   0.020
 604  plan-2  C4   0.020
 604  plan-2  C6   0.020
 604  plan-2  C8   0.020
 604  plan-2  C11  0.020
 604  plan-2  BR   0.020
 604  plan-2  H1   0.020
 604  plan-2  H2   0.020
 604  plan-2  H3   0.020
 604  plan-2  H4   0.020
 604  plan-3  C6   0.020
 604  plan-3  C11  0.020
 604  plan-3  C13  0.020
 604  plan-3  N20  0.020
 604  plan-3  O23  0.020
 604  plan-3  H16  0.020
 604  plan-4  C7   0.020
 604  plan-4  O22  0.020
 604  plan-4  O24  0.020
 604  plan-4  C12  0.020

