# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:53:16 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 5'-O-(ethylsulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 5AS  5AS  5'-O-(ethylsulfamoyl)adenosine  ligand  43  25  .  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_5AS
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
 5AS  S     S  S     0   1.598   1.0551  -0.0390  -3.5053
 5AS  N1S   N  NC1   0  -0.752   1.9261   0.2702  -2.1767
 5AS  O2S   O  OS    0  -0.647   0.8846   1.2104  -4.2120
 5AS  O3S   O  OS    0  -0.642   1.6008  -1.2024  -4.1598
 5AS  O5'   O  OC2   0  -0.578  -0.3843  -0.5601  -3.0170
 5AS  C5'   C  CH2   0  -0.175  -1.3460   0.3830  -2.5241
 5AS  C4'   C  CH1   0  -0.051  -2.1767  -0.3451  -1.4868
 5AS  O4'   O  O2    0  -0.479  -1.3680  -0.7153  -0.3756
 5AS  C3'   C  CH1   0  -0.017  -3.2940   0.5111  -0.9080
 5AS  O3'   O  OH1   0  -0.664  -4.2851  -0.3482  -0.4147
 5AS  C2'   C  CH1   0  -0.069  -2.5643   1.2210   0.2376
 5AS  O2'   O  OH1   0  -0.651  -3.3845   1.6351   1.2874
 5AS  C1'   C  CH1   0   0.204  -1.6178   0.1202   0.7265
 5AS  N9    N  NR5   0  -0.542  -0.3695   0.6070   1.2582
 5AS  C8    C  CR15  0   0.085   0.4108   1.6405   0.8048
 5AS  N7    N  N     0  -0.442   1.5723   1.7044   1.3814
 5AS  C5    C  CR56  0   0.000   1.5794   0.6484   2.2558
 5AS  C6    C  CR6   0   0.467   2.5476   0.1530   3.1489
 5AS  N6    N  NH2   0  -0.815   3.7430   0.7198   3.3040
 5AS  N1    N  N     0  -0.473   2.2382  -0.9348   3.8633
 5AS  C2    C  CR16  0   0.046   1.0459  -1.5014   3.6995
 5AS  N3    N  N     0  -0.457   0.0658  -1.1349   2.8909
 5AS  C4    C  CR56  0   0.496   0.3868  -0.0508   2.1909
 5AS  C10   C  CH2   0  -0.297   2.2286  -0.7676  -1.1907
 5AS  C11   C  CH3   0  -0.670   3.5627  -0.4851  -0.5287
 5AS  H1S   H  HNC1  0   0.420   1.8498   1.2188  -1.8299
 5AS  H5'1  H  HCH2  0   0.227  -0.8570   1.2634  -2.0947
 5AS  H5'2  H  HCH2  0   0.274  -1.9722   0.7187  -3.3522
 5AS  H4'   H  HCH1  0   0.284  -2.5856  -1.2538  -1.9383
 5AS  H3'   H  HCH1  0   0.260  -3.6967   1.2252  -1.6381
 5AS  HO'3  H  HOH1  0   0.452  -4.8056   0.1381   0.2358
 5AS  H2'   H  HCH1  0   0.257  -2.0049   2.0638  -0.1830
 5AS  HO'2  H  HOH1  0   0.473  -3.7427   2.5039   1.0792
 5AS  H1'   H  HCH1  0   0.273  -2.0907  -0.4517   1.5298
 5AS  H8    H  HCR5  0   0.303   0.0660   2.3409   0.0597
 5AS  H61   H  HNH2  0   0.405   4.4164   0.3198   3.9345
 5AS  H62   H  HNH2  0   0.413   4.0115   1.5274   2.7697
 5AS  H2    H  HCR6  0   0.255   0.8596  -2.3793   4.3089
 5AS  H101  H  HCH2  0   0.267   2.2674  -1.7274  -1.7038
 5AS  H102  H  HCH2  0   0.247   1.4317  -0.8355  -0.4477
 5AS  H111  H  HCH3  0   0.241   3.7598  -1.2382   0.2339
 5AS  H112  H  HCH3  0   0.241   4.3744  -0.5087  -1.2546
 5AS  H113  H  HCH3  0   0.232   3.5633   0.4890  -0.0387

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
 5AS  S    N1S   single    1.618  0.020  1.618
 5AS  S    O2S   deloc     1.446  0.020  1.446
 5AS  S    O3S   deloc     1.442  0.020  1.442
 5AS  S    O5'   single    1.607  0.020  1.607
 5AS  N1S  C10   single    1.463  0.020  1.463
 5AS  N1S  H1S   single    0.890  0.020  1.040
 5AS  O5'  C5'   single    1.434  0.020  1.434
 5AS  C5'  C4'   single    1.515  0.020  1.515
 5AS  C5'  H5'1  single    0.970  0.020  1.090
 5AS  C5'  H5'2  single    0.970  0.020  1.090
 5AS  C4'  O4'   single    1.423  0.020  1.423
 5AS  C4'  C3'   single    1.522  0.020  1.522
 5AS  C4'  H4'   single    0.970  0.020  1.090
 5AS  O4'  C1'   single    1.405  0.020  1.405
 5AS  C3'  O3'   single    1.401  0.020  1.401
 5AS  C3'  C2'   single    1.533  0.020  1.533
 5AS  C3'  H3'   single    0.970  0.020  1.090
 5AS  O3'  HO'3  single    0.850  0.020  0.980
 5AS  C2'  O2'   single    1.395  0.020  1.395
 5AS  C2'  C1'   single    1.532  0.020  1.532
 5AS  C2'  H2'   single    0.970  0.020  1.090
 5AS  O2'  HO'2  single    0.850  0.020  0.980
 5AS  C1'  N9    single    1.441  0.020  1.441
 5AS  C1'  H1'   single    0.970  0.020  1.090
 5AS  N9   C8    aromatic  1.372  0.020  1.372
 5AS  N9   C4    aromatic  1.369  0.020  1.369
 5AS  C8   N7    aromatic  1.298  0.020  1.298
 5AS  C8   H8    single    0.930  0.020  1.080
 5AS  N7   C5    aromatic  1.371  0.020  1.371
 5AS  C5   C6    aromatic  1.407  0.020  1.407
 5AS  C5   C4    aromatic  1.384  0.020  1.384
 5AS  C6   N6    single    1.332  0.020  1.332
 5AS  C6   N1    aromatic  1.338  0.020  1.338
 5AS  N6   H61   single    0.860  0.020  1.020
 5AS  N6   H62   single    0.860  0.020  1.020
 5AS  N1   C2    aromatic  1.330  0.020  1.330
 5AS  C2   N3    aromatic  1.322  0.020  1.322
 5AS  C2   H2    single    0.930  0.020  1.080
 5AS  N3   C4    aromatic  1.330  0.020  1.330
 5AS  C10  C11   single    1.516  0.020  1.516
 5AS  C10  H101  single    0.970  0.020  1.090
 5AS  C10  H102  single    0.970  0.020  1.090
 5AS  C11  H111  single    0.970  0.020  1.090
 5AS  C11  H112  single    0.970  0.020  1.090
 5AS  C11  H113  single    0.970  0.020  1.090

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
 5AS  O5'   S    O3S   102.43  3.000
 5AS  O5'   S    O2S   108.86  3.000
 5AS  O3S   S    O2S   121.34  3.000
 5AS  O5'   S    N1S   107.13  3.000
 5AS  O3S   S    N1S   108.85  3.000
 5AS  O2S   S    N1S   107.44  3.000
 5AS  H1S   N1S  C10   116.69  3.000
 5AS  H1S   N1S  S     114.80  3.000
 5AS  C10   N1S  S     121.93  3.000
 5AS  C5'   O5'  S     119.46  3.000
 5AS  H5'2  C5'  H5'1  107.85  3.000
 5AS  H5'2  C5'  C4'   110.65  3.000
 5AS  H5'1  C5'  C4'   111.27  3.000
 5AS  H5'2  C5'  O5'   109.04  3.000
 5AS  H5'1  C5'  O5'   111.35  3.000
 5AS  C4'   C5'  O5'   106.67  3.000
 5AS  H4'   C4'  C3'   110.48  3.000
 5AS  H4'   C4'  O4'   108.58  3.000
 5AS  C3'   C4'  O4'   105.46  3.000
 5AS  H4'   C4'  C5'   108.75  3.000
 5AS  C3'   C4'  C5'   113.11  3.000
 5AS  O4'   C4'  C5'   110.36  3.000
 5AS  C1'   O4'  C4'   110.89  3.000
 5AS  H3'   C3'  C2'   111.75  3.000
 5AS  H3'   C3'  O3'   111.94  3.000
 5AS  C2'   C3'  O3'   110.95  3.000
 5AS  H3'   C3'  C4'   112.48  3.000
 5AS  C2'   C3'  C4'   101.26  3.000
 5AS  O3'   C3'  C4'   107.94  3.000
 5AS  HO'3  O3'  C3'   108.05  3.000
 5AS  H2'   C2'  C1'   111.09  3.000
 5AS  H2'   C2'  O2'   111.15  3.000
 5AS  C1'   C2'  O2'   109.65  3.000
 5AS  H2'   C2'  C3'   108.21  3.000
 5AS  C1'   C2'  C3'   101.53  3.000
 5AS  O2'   C2'  C3'   114.84  3.000
 5AS  HO'2  O2'  C2'   108.90  3.000
 5AS  H1'   C1'  N9    106.26  3.000
 5AS  H1'   C1'  C2'   110.07  3.000
 5AS  N9    C1'  C2'   114.22  3.000
 5AS  H1'   C1'  O4'   110.00  3.000
 5AS  N9    C1'  O4'   109.63  3.000
 5AS  C2'   C1'  O4'   106.66  3.000
 5AS  C4    N9   C8    105.83  3.000
 5AS  C4    N9   C1'   124.57  3.000
 5AS  C8    N9   C1'   128.68  3.000
 5AS  H8    C8   N7    124.09  3.000
 5AS  H8    C8   N9    122.37  3.000
 5AS  N7    C8   N9    113.52  3.000
 5AS  C5    N7   C8    104.47  3.000
 5AS  C4    C5   C6    116.41  3.000
 5AS  C4    C5   N7    110.78  3.000
 5AS  C6    C5   N7    132.80  3.000
 5AS  N1    C6   N6    119.43  3.000
 5AS  N1    C6   C5    117.78  3.000
 5AS  N6    C6   C5    122.79  3.000
 5AS  H62   N6   H61   118.31  3.000
 5AS  H62   N6   C6    121.32  3.000
 5AS  H61   N6   C6    120.32  3.000
 5AS  C2    N1   C6    119.21  3.000
 5AS  H2    C2   N3    116.14  3.000
 5AS  H2    C2   N1    115.43  3.000
 5AS  N3    C2   N1    128.43  3.000
 5AS  C4    N3   C2    111.65  3.000
 5AS  N3    C4   C5    126.52  3.000
 5AS  N3    C4   N9    128.10  3.000
 5AS  C5    C4   N9    105.38  3.000
 5AS  H102  C10  H101  106.98  3.000
 5AS  H102  C10  C11   110.91  3.000
 5AS  H101  C10  C11   109.79  3.000
 5AS  H102  C10  N1S   110.60  3.000
 5AS  H101  C10  N1S   108.36  3.000
 5AS  C11   C10  N1S   110.12  3.000
 5AS  H113  C11  H112  108.57  3.000
 5AS  H113  C11  H111  107.62  3.000
 5AS  H112  C11  H111  108.46  3.000
 5AS  H113  C11  C10   111.30  3.000
 5AS  H112  C11  C10   111.15  3.000
 5AS  H111  C11  C10   109.63  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
 5AS  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 5AS  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 5AS  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 5AS  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 5AS  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 5AS  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 5AS  CONST_07  C6    C5   N7   C8    180.00   0.0  0
 5AS  CONST_08  C4    C5   N7   C8      0.00   0.0  0
 5AS  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 5AS  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 5AS  CONST_11  N3    C4   C5   N7    180.00   0.0  0
 5AS  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 5AS  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 5AS  CONST_14  N3    C4   C5   C6      0.00   0.0  0
 5AS  CONST_15  N3    C2   N1   C6      0.00   0.0  0
 5AS  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 5AS  CONST_17  C4    N3   C2   N1      0.00   0.0  0
 5AS  CONST_18  N7    C8   N9   C1'   180.00   0.0  0
 5AS  CONST_19  C5    C4   N9   C1'   180.00   0.0  0
 5AS  CONST_20  N3    C4   N9   C1'     0.00   0.0  0
 5AS  CONST_21  N6    C6   C5   N7      0.00   0.0  0
 5AS  CONST_22  C4    C5   C6   N6    180.00   0.0  0
 5AS  CONST_23  C2    N1   C6   N6    180.00   0.0  0
 5AS  CONST_24  H8    C8   N9   C1'     0.00   0.0  0
 5AS  CONST_25  H2    C2   N1   C6    180.00   0.0  0
 5AS  CONST_26  H61   N6   C6   C5    180.00   0.0  0
 5AS  CONST_27  H62   N6   C6   C5      0.00   0.0  0
 5AS  Var_01    C4'   C5'  O5'  S    -148.86  30.0  3
 5AS  Var_02    C11   C10  N1S  S     149.38  30.0  3
 5AS  Var_03    C10   N1S  S    O2S   176.83  30.0  3
 5AS  Var_04    H111  C11  C10  N1S   177.56  30.0  3

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
 5AS  chir_01  C4'  C5'  O4'  C3'  negativ
 5AS  chir_02  C3'  O3'  C4'  C2'  positiv
 5AS  chir_03  C2'  O2'  C3'  C1'  positiv
 5AS  chir_04  C1'  O4'  N9   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
 5AS  plan-1  C1'  0.020
 5AS  plan-1  N9   0.020
 5AS  plan-1  C8   0.020
 5AS  plan-1  N7   0.020
 5AS  plan-1  C5   0.020
 5AS  plan-1  C6   0.020
 5AS  plan-1  N6   0.020
 5AS  plan-1  N1   0.020
 5AS  plan-1  C2   0.020
 5AS  plan-1  N3   0.020
 5AS  plan-1  C4   0.020
 5AS  plan-1  H8   0.020
 5AS  plan-1  H2   0.020
 5AS  plan-2  C6   0.020
 5AS  plan-2  N6   0.020
 5AS  plan-2  H61  0.020
 5AS  plan-2  H62  0.020

