# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:50:08 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-chloro-5'-O-sulfamoyladenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O
#
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
 EO7  EO7  2-chloro-5'-O-sulfamoyladenosine  ligand  37  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EO7
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
 EO7  C19  C   CR15  0   0.111  -0.2692   1.2614  -0.7729
 EO7  C22  C   CR56  0  -0.005  -2.2671   1.7486  -0.3001
 EO7  C21  C   CR56  0   0.514  -2.0912   0.4377   0.1084
 EO7  C23  C   CR6   0   0.481  -3.5444   2.3017  -0.0885
 EO7  C26  C   CR6   0   0.282  -4.1416   0.2948   0.8227
 EO7  C4   C   CR15  0  -0.035   1.4711  -2.6884  -0.6854
 EO7  C2   C   CR15  0  -0.049   0.3275  -1.8313  -1.2362
 EO7  C7   C   CR15  0  -0.047   2.0860  -1.7296   0.3285
 EO7  C16  C   CR15  0   0.211  -0.1386  -1.1233   0.0346
 EO7  C9   C   CH2   0  -0.180   3.1736  -0.8818  -0.2972
 EO7  N20  N   N     0  -0.444  -1.1130   2.2457  -0.8462
 EO7  N28  N   N     0  -0.433  -3.0064  -0.3427   0.6831
 EO7  N25  N   N     0  -0.453  -4.4732   1.5246   0.4873
 EO7  N18  N   NR5   0  -0.545  -0.8009   0.1325  -0.2042
 EO7  N24  N   NH2   0  -0.811  -3.8629   3.5447  -0.4303
 EO7  N13  N   NC2   0  -0.901   3.2080   2.2043  -0.4353
 EO7  O12  O   OS    0  -0.652   5.3626   1.0210  -0.7735
 EO7  O14  O   OS    0  -0.632   4.8578   1.9012   1.5185
 EO7  O15  O   O     0  -0.486   1.0191  -0.9023   0.7922
 EO7  O6   O   OH1   0  -0.664   0.9762  -3.8052   0.0027
 EO7  O1   O   OH1   0  -0.650  -0.7323  -2.5424  -1.7960
 EO7  O10  O   OC2   0  -0.577   3.6340   0.0230   0.7168
 EO7  S11  S   S     0   1.582   4.4110   1.3400   0.2668
 EO7  CL   CL  CL    0  -0.109  -5.4157  -0.6207   1.5663
 EO7  H1   H   HCR5  0   0.296   0.7571   1.3013  -1.1087
 EO7  H2   H   HCR5  0   0.262   2.1853  -2.9747  -1.4688
 EO7  H3   H   HCR5  0   0.252   0.7419  -1.0982  -1.9410
 EO7  H4   H   HCR5  0   0.282   2.5018  -2.2786   1.1786
 EO7  H5   H   HCR5  0   0.269  -0.8581  -1.7498   0.5721
 EO7  H6   H   HCH2  0   0.274   3.9982  -1.5182  -0.6231
 EO7  H7   H   HCH2  0   0.246   2.7977  -0.3292  -1.1632
 EO7  H8   H   HNH2  0   0.418  -3.1894   4.1528  -0.8629
 EO7  H9   H   HNH2  0   0.411  -4.7926   3.8960  -0.2747
 EO7  H10  H   HNC2  0   0.427   2.6345   2.7131   0.2287
 EO7  H11  H   HNC2  0   0.432   3.5456   2.8117  -1.1734
 EO7  H12  H   HOH1  0   0.452   0.3064  -4.2249  -0.5502
 EO7  H13  H   HOH1  0   0.472  -0.5204  -2.7518  -2.7114

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
 EO7  N24  C23  single    1.328  0.020  1.328
 EO7  N20  C19  aromatic  1.299  0.020  1.299
 EO7  N20  C22  aromatic  1.370  0.020  1.370
 EO7  O6   C4   single    1.402  0.020  1.402
 EO7  C19  N18  aromatic  1.371  0.020  1.371
 EO7  C2   C4   single    1.532  0.020  1.532
 EO7  C2   O1   single    1.394  0.020  1.394
 EO7  C2   C16  single    1.528  0.020  1.528
 EO7  C23  C22  aromatic  1.408  0.020  1.408
 EO7  C23  N25  aromatic  1.341  0.020  1.341
 EO7  C22  C21  aromatic  1.384  0.020  1.384
 EO7  C4   C7   single    1.525  0.020  1.525
 EO7  N18  C21  aromatic  1.362  0.020  1.362
 EO7  N18  C16  single    1.440  0.020  1.440
 EO7  N25  C26  aromatic  1.317  0.020  1.317
 EO7  C21  N28  aromatic  1.333  0.020  1.333
 EO7  C16  O15  single    1.401  0.020  1.401
 EO7  C26  N28  aromatic  1.309  0.020  1.309
 EO7  C26  CL   single    1.736  0.020  1.736
 EO7  C7   O15  single    1.428  0.020  1.428
 EO7  C7   C9   single    1.514  0.020  1.514
 EO7  C9   O10  single    1.435  0.020  1.435
 EO7  O10  S11  single    1.594  0.020  1.594
 EO7  N13  S11  single    1.639  0.020  1.639
 EO7  O14  S11  deloc     1.443  0.020  1.443
 EO7  S11  O12  deloc     1.446  0.020  1.446
 EO7  C19  H1   single    0.930  0.020  1.080
 EO7  C4   H2   single    0.970  0.020  1.090
 EO7  C2   H3   single    0.970  0.020  1.090
 EO7  C7   H4   single    0.970  0.020  1.090
 EO7  C16  H5   single    0.970  0.020  1.090
 EO7  C9   H6   single    0.970  0.020  1.090
 EO7  C9   H7   single    0.970  0.020  1.090
 EO7  N24  H8   single    0.860  0.020  1.020
 EO7  N24  H9   single    0.860  0.020  1.020
 EO7  N13  H10  single    0.890  0.020  1.040
 EO7  N13  H11  single    0.890  0.020  1.040
 EO7  O6   H12  single    0.850  0.020  0.980
 EO7  O1   H13  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
 EO7  H1   C19  N18  121.84  3.000
 EO7  H1   C19  N20  124.86  3.000
 EO7  N18  C19  N20  113.30  3.000
 EO7  N20  C22  C23  132.97  3.000
 EO7  C23  C22  C21  116.29  3.000
 EO7  N20  C22  C21  110.74  3.000
 EO7  N18  C21  N28  128.18  3.000
 EO7  N28  C21  C22  126.47  3.000
 EO7  N18  C21  C22  105.36  3.000
 EO7  N24  C23  N25  119.13  3.000
 EO7  N25  C23  C22  117.73  3.000
 EO7  N24  C23  C22  123.14  3.000
 EO7  CL   C26  N25  114.63  3.000
 EO7  CL   C26  N28  115.16  3.000
 EO7  N25  C26  N28  130.22  3.000
 EO7  H2   C4   O6   111.85  3.000
 EO7  H2   C4   C7   112.09  3.000
 EO7  O6   C4   C7   108.47  3.000
 EO7  H2   C4   C2   112.02  3.000
 EO7  C7   C4   C2   100.85  3.000
 EO7  O6   C4   C2   111.02  3.000
 EO7  H3   C2   O1   111.71  3.000
 EO7  H3   C2   C16  109.85  3.000
 EO7  O1   C2   C16  109.79  3.000
 EO7  H3   C2   C4   108.82  3.000
 EO7  C16  C2   C4   100.84  3.000
 EO7  O1   C2   C4   115.26  3.000
 EO7  H4   C7   O15  108.81  3.000
 EO7  H4   C7   C9   109.21  3.000
 EO7  O15  C7   C9   110.27  3.000
 EO7  H4   C7   C4   110.76  3.000
 EO7  C9   C7   C4   111.52  3.000
 EO7  O15  C7   C4   106.20  3.000
 EO7  H5   C16  O15  111.58  3.000
 EO7  H5   C16  N18  106.15  3.000
 EO7  O15  C16  N18  109.41  3.000
 EO7  H5   C16  C2   110.10  3.000
 EO7  O15  C16  C2   105.71  3.000
 EO7  N18  C16  C2   113.99  3.000
 EO7  H7   C9   H6   108.53  3.000
 EO7  H7   C9   O10  110.55  3.000
 EO7  H6   C9   O10  109.65  3.000
 EO7  H7   C9   C7   111.29  3.000
 EO7  H6   C9   C7   109.85  3.000
 EO7  O10  C9   C7   106.95  3.000
 EO7  C22  N20  C19  104.47  3.000
 EO7  C26  N28  C21  110.86  3.000
 EO7  C26  N25  C23  118.43  3.000
 EO7  C16  N18  C21  126.38  3.000
 EO7  C16  N18  C19  127.48  3.000
 EO7  C21  N18  C19  106.14  3.000
 EO7  H9   N24  H8   118.32  3.000
 EO7  H9   N24  C23  120.58  3.000
 EO7  H8   N24  C23  121.09  3.000
 EO7  H11  N13  H10  111.37  3.000
 EO7  H11  N13  S11  112.54  3.000
 EO7  H10  N13  S11  113.52  3.000
 EO7  C16  O15  C7   110.52  3.000
 EO7  H12  O6   C4   108.08  3.000
 EO7  H13  O1   C2   109.00  3.000
 EO7  S11  O10  C9   118.55  3.000
 EO7  O10  S11  O14  103.15  3.000
 EO7  O14  S11  O12  120.42  3.000
 EO7  O10  S11  O12  109.98  3.000
 EO7  O12  S11  N13  106.93  3.000
 EO7  O14  S11  N13  113.19  3.000
 EO7  O10  S11  N13  101.47  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
 EO7  CONST_01  C23  C22  N20  C19   180.00   0.0  0
 EO7  CONST_02  C21  C22  N20  C19     0.00   0.0  0
 EO7  CONST_03  C22  C21  N18  C19     0.00   0.0  0
 EO7  CONST_04  N28  C21  N18  C19   180.00   0.0  0
 EO7  CONST_05  N18  C19  N20  C22     0.00   0.0  0
 EO7  CONST_06  C26  N25  C23  C22     0.00   0.0  0
 EO7  CONST_07  C26  N28  C21  C22     0.00   0.0  0
 EO7  CONST_08  N25  C23  C22  C21     0.00   0.0  0
 EO7  CONST_09  N20  C19  N18  C21     0.00   0.0  0
 EO7  CONST_10  N25  C26  N28  C21     0.00   0.0  0
 EO7  CONST_11  N18  C21  C22  C23   180.00   0.0  0
 EO7  CONST_12  N28  C21  C22  C23     0.00   0.0  0
 EO7  CONST_13  N28  C26  N25  C23     0.00   0.0  0
 EO7  CONST_14  N18  C21  N28  C26   180.00   0.0  0
 EO7  CONST_15  N25  C23  C22  N20   180.00   0.0  0
 EO7  CONST_16  N18  C21  C22  N20     0.00   0.0  0
 EO7  CONST_17  N28  C21  C22  N20   180.00   0.0  0
 EO7  CONST_18  C16  N18  C21  C22   180.00   0.0  0
 EO7  CONST_19  N20  C19  N18  C16   180.00   0.0  0
 EO7  CONST_20  N28  C21  N18  C16     0.00   0.0  0
 EO7  CONST_21  N24  C23  C22  C21   180.00   0.0  0
 EO7  CONST_22  CL   C26  N28  C21   180.00   0.0  0
 EO7  CONST_23  CL   C26  N25  C23   180.00   0.0  0
 EO7  CONST_24  N24  C23  N25  C26   180.00   0.0  0
 EO7  CONST_25  N24  C23  C22  N20     0.00   0.0  0
 EO7  CONST_26  H1   C19  N20  C22   180.00   0.0  0
 EO7  CONST_27  H8   N24  C23  C22     0.00   0.0  0
 EO7  CONST_28  H9   N24  C23  C22   180.00   0.0  0
 EO7  Var_01    N13  S11  O10  C9     69.56  30.0  3
 EO7  Var_02    H10  N13  S11  O12  -162.79  30.0  3
 EO7  Var_03    H6   C9   O10  S11    80.85  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
 EO7  chir_01  C4   O6   C2   C7  negativ
 EO7  chir_02  C2   O1   C16  C4  negativ
 EO7  chir_03  C7   O15  C4   C9  negativ
 EO7  chir_04  C16  O15  N18  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
 EO7  plan-1  C19  0.020
 EO7  plan-1  C22  0.020
 EO7  plan-1  C21  0.020
 EO7  plan-1  C23  0.020
 EO7  plan-1  C26  0.020
 EO7  plan-1  C16  0.020
 EO7  plan-1  N20  0.020
 EO7  plan-1  N28  0.020
 EO7  plan-1  N25  0.020
 EO7  plan-1  N18  0.020
 EO7  plan-1  N24  0.020
 EO7  plan-1  CL   0.020
 EO7  plan-1  H1   0.020
 EO7  plan-2  C23  0.020
 EO7  plan-2  N24  0.020
 EO7  plan-2  H8   0.020
 EO7  plan-2  H9   0.020

