# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 15:17:09 2021
#   Inital geometry file: a 135 line input string
#   Ligand name: a 3 line input string
#   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-m ethyl-furan-3-carboxylic acid'  D-saccharide  54  33  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  C1A   C   CR16  0  -0.238  32.5393  -4.1437  -66.4428
 604  C2A   C   CR16  0  -0.265  32.4739  -2.8370  -65.9882
 604  C3A   C   CR16  0  -0.227  33.1274  -5.1336  -65.6673
 604  C4A   C   CR16  0  -0.270  33.6060  -3.4850  -63.9639
 604  C5A   C   CR15  0  -0.296  34.1653   5.7180  -57.1667
 604  C6A   C   CR6   0  -0.032  33.0189  -2.4988  -64.7532
 604  C7    C   CR5   0  -0.165  34.8392   6.8725  -56.6691
 604  C8    C   CR6   0  -0.095  33.6510  -4.7899  -64.4303
 604  C9    C   CR5   0   0.423  34.8304   7.8038  -57.6753
 604  C10   C   CR5   0   0.101  33.7995   6.0406  -58.4241
 604  C11   C   C     0   0.544  32.9108  -1.0756  -64.2969
 604  C2    C   CH1   0  -0.159  33.9447   0.6687  -62.9075
 604  C3    C   CH1   0   0.043  35.1005   1.4717  -63.4970
 604  C4    C   CH1   0  -0.010  35.1573   2.8361  -62.8180
 604  C5    C   CH1   0   0.043  35.2433   2.6611  -61.3013
 604  C1    C   CH1   0   0.268  34.0524   0.6045  -61.3817
 604  C18   C   CH3   0  -0.750  35.3530   9.1827  -57.7835
 604  C6    C   CH2   0  -0.362  35.2400   3.9764  -60.5441
 604  N2    N   NH1   0  -0.648  33.8769  -0.6599  -63.4600
 604  N21   N   NC1   0  -0.724  34.0639   4.7920  -60.8214
 604  O22   O   O     0  -0.438  35.9889   8.0826  -54.9987
 604  O23   O   O     0  -0.480  31.9886  -0.3704  -64.6766
 604  O24   O   OH1   0  -0.594  35.2926   5.9975  -54.5794
 604  O27   O   O     0  -0.401  34.2003   7.2938  -58.7382
 604  O5    O   O2    0  -0.489  34.1507   1.8908  -60.8396
 604  O3    O   OH1   0  -0.662  34.8876   1.5839  -64.8795
 604  O4    O   OH1   0  -0.675  36.2901   3.5276  -63.2992
 604  O1    O   OH1   0  -0.667  35.1443  -0.1988  -61.0658
 604  S32   S   S     0   1.360  32.9703   5.1158  -59.6566
 604  BR    BR  BR    0  -0.034  34.4322  -6.1274  -63.3512
 604  H1A   H   HCR6  0   0.277  32.1261  -4.4026  -67.4082
 604  H2A   H   HCR6  0   0.269  32.0053  -2.0766  -66.5977
 604  H3A   H   HCR6  0   0.287  33.1665  -6.1529  -66.0267
 604  H4A   H   HCR6  0   0.281  33.9988  -3.2501  -62.9829
 604  H5A   H   HCR5  0   0.298  33.9794   4.7867  -56.6580
 604  H2    H   HCH1  0   0.281  33.0089   1.1739  -63.1529
 604  H3    H   HCH1  0   0.214  36.0463   0.9470  -63.2908
 604  H4    H   HCH1  0   0.233  34.2306   3.3727  -63.0621
 604  H5    H   HCH1  0   0.233  36.1975   2.1732  -61.0583
 604  H1    H   HCH1  0   0.246  33.1244   0.1932  -60.9712
 604  H11   H   HCH3  0   0.271  35.1745   9.5851  -58.7780
 604  H12   H   HCH3  0   0.276  34.8734   9.8347  -57.0538
 604  H13   H   HCH3  0   0.275  36.4235   9.2066  -57.5846
 604  H61   H   HCH2  0   0.278  35.3199   3.7697  -59.4746
 604  H62   H   HCH2  0   0.282  36.1317   4.5439  -60.8076
 604  HN21  H   HNH1  0   0.405  34.6666  -1.2620  -63.2892
 604  H17   H   HNC1  0   0.426  34.1979   5.5656  -61.4608
 604  H18   H   HOH1  0   0.490  35.6932   6.1557  -53.7115
 604  HO3   H   HOH1  0   0.451  35.6453   2.0422  -65.2578
 604  HO4   H   HOH1  0   0.462  36.0406   4.4255  -63.5312
 604  HO1   H   HOH1  0   0.468  35.0837  -0.4733  -60.1445
 604  C12   C   C     0   0.479  35.4344   7.0679  -55.3494
 604  O25   O   OS    0  -0.633  32.6080   3.8794  -58.9971
 604  O26   O   OS    0  -0.649  31.9709   5.9719  -60.2659

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  C3A  C8    aromatic  1.387  0.020  1.387
 604  C3A  C1A   aromatic  1.388  0.020  1.388
 604  C8   C4A   aromatic  1.386  0.020  1.386
 604  C1A  C2A   aromatic  1.385  0.020  1.385
 604  C4A  C6A   aromatic  1.393  0.020  1.393
 604  O3   C3    single    1.403  0.020  1.403
 604  C2A  C6A   aromatic  1.392  0.020  1.392
 604  C6A  C11   single    1.498  0.020  1.498
 604  C11  N2    single    1.344  0.020  1.344
 604  C11  O23   double    1.221  0.020  1.221
 604  N2   C2    single    1.441  0.020  1.441
 604  C3   C2    single    1.526  0.020  1.526
 604  C3   C4    single    1.525  0.020  1.525
 604  O4   C4    single    1.412  0.020  1.412
 604  C2   C1    single    1.531  0.020  1.531
 604  C4   C5    single    1.529  0.020  1.529
 604  C1   O1    single    1.392  0.020  1.392
 604  C1   O5    single    1.399  0.020  1.399
 604  C5   O5    single    1.414  0.020  1.414
 604  C5   C6    single    1.518  0.020  1.518
 604  N21  C6    single    1.458  0.020  1.458
 604  N21  S32   single    1.630  0.020  1.630
 604  O26  S32   double    1.450  0.020  1.450
 604  S32  O25   double    1.447  0.020  1.447
 604  S32  C10   single    1.750  0.020  1.750
 604  O27  C10   aromatic  1.353  0.020  1.353
 604  O27  C9    aromatic  1.337  0.020  1.337
 604  C10  C5A   aromatic  1.349  0.020  1.349
 604  C18  C9    single    1.479  0.020  1.479
 604  C9   C7    aromatic  1.371  0.020  1.371
 604  C5A  C7    aromatic  1.426  0.020  1.426
 604  C7   C12   single    1.461  0.020  1.461
 604  C12  O22   double    1.208  0.020  1.208
 604  C12  O24   single    1.326  0.020  1.326
 604  C1A  H1A   single    0.930  0.020  1.080
 604  C2A  H2A   single    0.930  0.020  1.080
 604  C3A  H3A   single    0.930  0.020  1.080
 604  C4A  H4A   single    0.930  0.020  1.080
 604  C5A  H5A   single    0.930  0.020  1.080
 604  C2   H2    single    0.970  0.020  1.090
 604  C3   H3    single    0.970  0.020  1.090
 604  C4   H4    single    0.970  0.020  1.090
 604  C5   H5    single    0.970  0.020  1.090
 604  C1   H1    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  C6   H61   single    0.970  0.020  1.090
 604  C6   H62   single    0.970  0.020  1.090
 604  N2   HN21  single    0.860  0.020  1.020
 604  N21  H17   single    0.890  0.020  1.040
 604  O24  H18   single    0.850  0.020  0.980
 604  O3   HO3   single    0.850  0.020  0.980
 604  O4   HO4   single    0.850  0.020  0.980
 604  O1   HO1   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  H1A   C1A  C3A  119.32  3.000
 604  H1A   C1A  C2A  120.06  3.000
 604  C3A   C1A  C2A  120.62  3.000
 604  H2A   C2A  C6A  119.94  3.000
 604  H2A   C2A  C1A  119.92  3.000
 604  C6A   C2A  C1A  120.14  3.000
 604  H3A   C3A  C8   121.09  3.000
 604  H3A   C3A  C1A  120.12  3.000
 604  C8    C3A  C1A  118.79  3.000
 604  H4A   C4A  C8   119.82  3.000
 604  H4A   C4A  C6A  120.84  3.000
 604  C8    C4A  C6A  119.31  3.000
 604  H5A   C5A  C10  126.88  3.000
 604  H5A   C5A  C7   128.06  3.000
 604  C10   C5A  C7   105.06  3.000
 604  C11   C6A  C4A  122.03  3.000
 604  C11   C6A  C2A  118.22  3.000
 604  C4A   C6A  C2A  119.72  3.000
 604  C12   C7   C9   125.08  3.000
 604  C12   C7   C5A  128.02  3.000
 604  C9    C7   C5A  106.91  3.000
 604  BR    C8   C4A  119.21  3.000
 604  C4A   C8   C3A  121.41  3.000
 604  BR    C8   C3A  119.38  3.000
 604  O27   C9   C18  117.66  3.000
 604  C18   C9   C7   133.23  3.000
 604  O27   C9   C7   109.11  3.000
 604  S32   C10  O27  117.81  3.000
 604  O27   C10  C5A  110.96  3.000
 604  S32   C10  C5A  131.20  3.000
 604  O23   C11  N2   123.90  3.000
 604  O23   C11  C6A  120.54  3.000
 604  N2    C11  C6A  115.56  3.000
 604  H2    C2   N2   107.48  3.000
 604  H2    C2   C1   107.69  3.000
 604  N2    C2   C1   110.30  3.000
 604  H2    C2   C3   108.60  3.000
 604  C1    C2   C3   110.72  3.000
 604  N2    C2   C3   111.89  3.000
 604  H3    C3   O3   110.67  3.000
 604  H3    C3   C4   108.11  3.000
 604  O3    C3   C4   111.89  3.000
 604  H3    C3   C2   109.12  3.000
 604  C4    C3   C2   109.09  3.000
 604  O3    C3   C2   107.93  3.000
 604  H4    C4   O4   111.22  3.000
 604  H4    C4   C5   108.89  3.000
 604  O4    C4   C5   110.43  3.000
 604  H4    C4   C3   107.86  3.000
 604  C5    C4   C3   109.96  3.000
 604  O4    C4   C3   108.44  3.000
 604  H5    C5   O5   110.90  3.000
 604  H5    C5   C6   106.05  3.000
 604  O5    C5   C6   107.91  3.000
 604  H5    C5   C4   108.60  3.000
 604  C6    C5   C4   113.30  3.000
 604  O5    C5   C4   110.04  3.000
 604  H1    C1   O1   111.28  3.000
 604  H1    C1   O5   105.05  3.000
 604  O1    C1   O5   112.80  3.000
 604  H1    C1   C2   109.26  3.000
 604  O5    C1   C2   110.64  3.000
 604  O1    C1   C2   107.79  3.000
 604  H13   C18  H12  107.29  3.000
 604  H13   C18  H11  108.67  3.000
 604  H12   C18  H11  108.59  3.000
 604  H13   C18  C9   110.76  3.000
 604  H12   C18  C9   110.69  3.000
 604  H11   C18  C9   110.73  3.000
 604  H62   C6   H61  105.99  3.000
 604  H62   C6   N21  108.84  3.000
 604  H61   C6   N21  110.56  3.000
 604  H62   C6   C5   109.21  3.000
 604  H61   C6   C5   108.93  3.000
 604  N21   C6   C5   113.06  3.000
 604  HN21  N2   C2   116.69  3.000
 604  HN21  N2   C11  118.95  3.000
 604  C2    N2   C11  123.91  3.000
 604  H17   N21  S32  112.85  3.000
 604  H17   N21  C6   116.15  3.000
 604  S32   N21  C6   121.09  3.000
 604  H18   O24  C12  110.13  3.000
 604  C10   O27  C9   107.97  3.000
 604  C1    O5   C5   115.37  3.000
 604  HO3   O3   C3   107.80  3.000
 604  HO4   O4   C4   109.38  3.000
 604  HO1   O1   C1   109.41  3.000
 604  O26   S32  O25  121.55  3.000
 604  O25   S32  N21  108.90  3.000
 604  O26   S32  N21  106.22  3.000
 604  O25   S32  C10  104.43  3.000
 604  O26   S32  C10  108.09  3.000
 604  N21   S32  C10  106.88  3.000
 604  O24   C12  O22  123.94  3.000
 604  O24   C12  C7   111.90  3.000
 604  O22   C12  C7   124.16  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  C4A   C8   C3A  C1A     0.00   0.0  0
 604  CONST_02  C4A   C6A  C2A  C1A     0.00   0.0  0
 604  CONST_03  C8    C3A  C1A  C2A     0.00   0.0  0
 604  CONST_04  C8    C4A  C6A  C2A     0.00   0.0  0
 604  CONST_05  C6A   C4A  C8   C3A     0.00   0.0  0
 604  CONST_06  C6A   C2A  C1A  C3A     0.00   0.0  0
 604  CONST_07  C9    O27  C10  C5A     0.00   0.0  0
 604  CONST_08  O27   C9   C7   C5A     0.00   0.0  0
 604  CONST_09  C10   O27  C9   C7      0.00   0.0  0
 604  CONST_10  O27   C10  C5A  C7      0.00   0.0  0
 604  CONST_11  C10   C5A  C7   C9      0.00   0.0  0
 604  CONST_12  BR    C8   C3A  C1A   180.00   0.0  0
 604  CONST_13  C11   C6A  C2A  C1A   180.00   0.0  0
 604  CONST_14  C18   C9   C7   C5A   180.00   0.0  0
 604  CONST_15  BR    C8   C4A  C6A   180.00   0.0  0
 604  CONST_16  S32   C10  C5A  C7    180.00   0.0  0
 604  CONST_17  C11   C6A  C4A  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   C5A  C10   180.00   0.0  0
 604  CONST_21  O27   C9   C7   C12   180.00   0.0  0
 604  CONST_22  H3A   C3A  C1A  C2A   180.00   0.0  0
 604  CONST_23  H4A   C4A  C6A  C2A   180.00   0.0  0
 604  CONST_24  H2A   C2A  C1A  C3A   180.00   0.0  0
 604  CONST_25  H1A   C1A  C2A  C6A   180.00   0.0  0
 604  CONST_26  H5A   C5A  C7   C9    180.00   0.0  0
 604  CONST_27  C2    N2   C11  C6A   180.00   0.0  0
 604  CONST_28  O23   C11  N2   C2      0.00   0.0  0
 604  CONST_29  HN21  N2   C11  C6A     0.00   0.0  0
 604  CONST_30  H18   O24  C12  C7    180.00   0.0  0
 604  Var_01    N2    C11  C6A  C2A  -152.52  30.0  2
 604  Var_02    N21   S32  C10  C5A  -109.93  30.0  1
 604  Var_03    O22   C12  C7   C5A  -179.80  30.0  2
 604  Var_04    H11   C18  C9   C7    177.92  30.0  2
 604  Var_05    C6    N21  S32  C10    63.12  30.0  1
 604  Var_06    S32   N21  C6   C5    114.58  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  C2  N2  C3  C1  positiv
 604  chir_02  C3  O3  C2  C4  positiv
 604  chir_03  C4  O4  C3  C5  negativ
 604  chir_04  C5  O5  C4  C6  negativ
 604  chir_05  C1  O1  O5  C2  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  C5A   0.020
 604  plan-1  C7    0.020
 604  plan-1  C9    0.020
 604  plan-1  C10   0.020
 604  plan-1  C18   0.020
 604  plan-1  O27   0.020
 604  plan-1  S32   0.020
 604  plan-1  H5A   0.020
 604  plan-1  C12   0.020
 604  plan-2  C1A   0.020
 604  plan-2  C2A   0.020
 604  plan-2  C3A   0.020
 604  plan-2  C4A   0.020
 604  plan-2  C6A   0.020
 604  plan-2  C8    0.020
 604  plan-2  C11   0.020
 604  plan-2  BR    0.020
 604  plan-2  H1A   0.020
 604  plan-2  H2A   0.020
 604  plan-2  H3A   0.020
 604  plan-2  H4A   0.020
 604  plan-3  C6A   0.020
 604  plan-3  C11   0.020
 604  plan-3  C2    0.020
 604  plan-3  N2    0.020
 604  plan-3  O23   0.020
 604  plan-3  HN21  0.020
 604  plan-4  C7    0.020
 604  plan-4  O22   0.020
 604  plan-4  O24   0.020
 604  plan-4  H18   0.020
 604  plan-4  C12   0.020

