# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 05:48:33 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 5'-O-(L-serylsulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CO)C(=O)N[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
 SSA  SSA  5'-O-(L-serylsulfamoyl)adenosine  ligand  48  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SSA
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
 SSA  N10   N  NH2   0  -0.777  -2.4707  -1.4887  -1.5162
 SSA  CA    C  CH1   0  -0.265  -2.1789  -0.9084  -2.8107
 SSA  CB    C  CH2   0  -0.134  -3.3669  -0.2633  -3.5281
 SSA  OG    O  OH1   0  -0.665  -4.2933  -1.2832  -3.8058
 SSA  C9    C  C     0   0.597  -1.1123   0.1532  -2.6194
 SSA  O9    O  O     0  -0.411  -1.2049   1.0450  -1.8121
 SSA  N8    N  NC1   0  -0.835  -0.0181   0.0236  -3.4459
 SSA  S1    S  S     0   1.629   1.2400   1.1147  -3.4881
 SSA  O1S   O  OS    0  -0.628   2.1947   0.5476  -4.4056
 SSA  O2S   O  OS    0  -0.608   0.7437   2.4508  -3.6583
 SSA  O5'   O  OC2   0  -0.566   1.7953   1.0866  -2.0079
 SSA  C5'   C  CH2   0  -0.193   2.3482  -0.1294  -1.4723
 SSA  C4'   C  CH1   0  -0.037   2.8567   0.2117  -0.0874
 SSA  O4'   O  O2    0  -0.483   1.8017   0.7319   0.7165
 SSA  C3'   C  CH1   0  -0.038   3.3864  -1.0204   0.6408
 SSA  O3'   O  OH1   0  -0.664   4.3957  -0.6058   1.5208
 SSA  C2'   C  CH1   0  -0.051   2.1393  -1.4715   1.4084
 SSA  O2'   O  OH1   0  -0.651   2.3933  -2.2278   2.5515
 SSA  C1'   C  CH1   0   0.211   1.5395  -0.1229   1.8002
 SSA  N9    N  NR5   0  -0.545   0.1278  -0.1484   2.0589
 SSA  C8    C  CR15  0   0.126  -0.8666  -0.6118   1.2371
 SSA  N7    N  N     0  -0.456  -2.0584  -0.4263   1.7171
 SSA  C5    C  CR56  0  -0.008  -1.8512   0.1993   2.9207
 SSA  C6    C  CR6   0   0.461  -2.7246   0.6644   3.9207
 SSA  N6    N  NH2   0  -0.817  -4.0493   0.5406   3.8356
 SSA  N1    N  N     0  -0.474  -2.1876   1.2487   4.9982
 SSA  C2    C  CR16  0   0.046  -0.8653   1.3651   5.0808
 SSA  N3    N  N     0  -0.458   0.0503   0.9673   4.2139
 SSA  C4    C  CR56  0   0.490  -0.4989   0.3881   3.1502
 SSA  HN11  H  HNH2  0   0.366  -3.1340  -2.2439  -1.6318
 SSA  HN12  H  HNH2  0   0.356  -2.9139  -0.8062  -0.9119
 SSA  HA    H  HCH1  0   0.276  -1.7901  -1.7045  -3.4527
 SSA  HB1   H  HCH2  0   0.207  -3.7919   0.5121  -2.8780
 SSA  HB2   H  HCH2  0   0.208  -3.0206   0.2323  -4.4453
 SSA  HOG   H  HOH1  0   0.461  -5.0803  -0.8826  -4.1862
 SSA  HN8   H  HNC1  0   0.459   0.0549  -0.7590  -4.0854
 SSA  H5'1  H  HCH2  0   0.251   1.5776  -0.9054  -1.4470
 SSA  H5'2  H  HCH2  0   0.280   3.1780  -0.4762  -2.0909
 SSA  H4'   H  HCH1  0   0.282   3.6419   0.9681  -0.1801
 SSA  H3'   H  HCH1  0   0.262   3.7430  -1.7918  -0.0545
 SSA  HO3'  H  HOH1  0   0.453   4.5131  -1.2927   2.1877
 SSA  H2'   H  HCH1  0   0.253   1.4680  -1.9964   0.7167
 SSA  HO2'  H  HOH1  0   0.472   2.4734  -3.1541   2.3027
 SSA  H1'   H  HCH1  0   0.264   2.0098   0.2427   2.7192
 SSA  H8    H  HCR5  0   0.283  -0.6632  -1.0841   0.2877
 SSA  HN61  H  HNH2  0   0.404  -4.6421   0.9069   4.5604
 SSA  HN62  H  HNH2  0   0.411  -4.4822   0.1379   3.0234
 SSA  H2    H  HCR6  0   0.253  -0.4952   1.8497   5.9779

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
 SSA  N10  CA    single    1.448  0.020  1.448
 SSA  N10  HN11  single    0.890  0.020  1.040
 SSA  N10  HN12  single    0.890  0.020  1.040
 SSA  CA   CB    single    1.530  0.020  1.530
 SSA  CA   C9    single    1.517  0.020  1.517
 SSA  CA   HA    single    0.970  0.020  1.090
 SSA  CB   OG    single    1.406  0.020  1.406
 SSA  CB   HB1   single    0.970  0.020  1.090
 SSA  CB   HB2   single    0.970  0.020  1.090
 SSA  OG   HOG   single    0.850  0.020  0.980
 SSA  C9   O9    double    1.206  0.020  1.206
 SSA  C9   N8    single    1.377  0.020  1.377
 SSA  N8   S1    single    1.666  0.020  1.666
 SSA  N8   HN8   single    0.860  0.020  1.020
 SSA  S1   O1S   deloc     1.440  0.020  1.440
 SSA  S1   O2S   deloc     1.435  0.020  1.435
 SSA  S1   O5'   single    1.581  0.020  1.581
 SSA  O5'  C5'   single    1.439  0.020  1.439
 SSA  C5'  C4'   single    1.514  0.020  1.514
 SSA  C5'  H5'1  single    0.970  0.020  1.090
 SSA  C5'  H5'2  single    0.970  0.020  1.090
 SSA  C4'  O4'   single    1.425  0.020  1.425
 SSA  C4'  C3'   single    1.526  0.020  1.526
 SSA  C4'  H4'   single    0.970  0.020  1.090
 SSA  O4'  C1'   single    1.405  0.020  1.405
 SSA  C3'  O3'   single    1.402  0.020  1.402
 SSA  C3'  C2'   single    1.532  0.020  1.532
 SSA  C3'  H3'   single    0.970  0.020  1.090
 SSA  O3'  HO3'  single    0.850  0.020  0.980
 SSA  C2'  O2'   single    1.394  0.020  1.394
 SSA  C2'  C1'   single    1.527  0.020  1.527
 SSA  C2'  H2'   single    0.970  0.020  1.090
 SSA  O2'  HO2'  single    0.850  0.020  0.980
 SSA  C1'  N9    single    1.435  0.020  1.435
 SSA  C1'  H1'   single    0.970  0.020  1.090
 SSA  N9   C8    aromatic  1.371  0.020  1.371
 SSA  N9   C4    aromatic  1.368  0.020  1.368
 SSA  C8   N7    aromatic  1.298  0.020  1.298
 SSA  C8   H8    single    0.930  0.020  1.080
 SSA  N7   C5    aromatic  1.372  0.020  1.372
 SSA  C5   C6    aromatic  1.407  0.020  1.407
 SSA  C5   C4    aromatic  1.384  0.020  1.384
 SSA  C6   N6    single    1.333  0.020  1.333
 SSA  C6   N1    aromatic  1.338  0.020  1.338
 SSA  N6   HN61  single    0.860  0.020  1.020
 SSA  N6   HN62  single    0.860  0.020  1.020
 SSA  N1   C2    aromatic  1.330  0.020  1.330
 SSA  C2   N3    aromatic  1.322  0.020  1.322
 SSA  C2   H2    single    0.930  0.020  1.080
 SSA  N3   C4    aromatic  1.330  0.020  1.330

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
 SSA  HN12  N10  HN11  106.50  3.000
 SSA  HN12  N10  CA    110.56  3.000
 SSA  HN11  N10  CA    109.21  3.000
 SSA  HA    CA   C9    109.47  3.000
 SSA  HA    CA   CB    107.90  3.000
 SSA  C9    CA   CB    108.06  3.000
 SSA  HA    CA   N10   107.73  3.000
 SSA  C9    CA   N10   108.02  3.000
 SSA  CB    CA   N10   115.56  3.000
 SSA  HB2   CB   HB1   107.33  3.000
 SSA  HB2   CB   OG    111.73  3.000
 SSA  HB1   CB   OG    111.99  3.000
 SSA  HB2   CB   CA    109.69  3.000
 SSA  HB1   CB   CA    108.71  3.000
 SSA  OG    CB   CA    107.36  3.000
 SSA  HOG   OG   CB    108.38  3.000
 SSA  N8    C9   O9    122.14  3.000
 SSA  N8    C9   CA    114.65  3.000
 SSA  O9    C9   CA    123.21  3.000
 SSA  HN8   N8   S1    115.82  3.000
 SSA  HN8   N8   C9    120.57  3.000
 SSA  S1    N8   C9    123.61  3.000
 SSA  O5'   S1   O2S   104.42  3.000
 SSA  O5'   S1   O1S   110.89  3.000
 SSA  O2S   S1   O1S   121.34  3.000
 SSA  O5'   S1   N8    103.29  3.000
 SSA  O2S   S1   N8    110.58  3.000
 SSA  O1S   S1   N8    105.00  3.000
 SSA  C5'   O5'  S1    119.89  3.000
 SSA  H5'2  C5'  H5'1  108.86  3.000
 SSA  H5'2  C5'  C4'   109.54  3.000
 SSA  H5'1  C5'  C4'   112.03  3.000
 SSA  H5'2  C5'  O5'   110.47  3.000
 SSA  H5'1  C5'  O5'   109.72  3.000
 SSA  C4'   C5'  O5'   106.21  3.000
 SSA  H4'   C4'  C3'   110.46  3.000
 SSA  H4'   C4'  O4'   109.08  3.000
 SSA  C3'   C4'  O4'   106.42  3.000
 SSA  H4'   C4'  C5'   108.61  3.000
 SSA  C3'   C4'  C5'   111.78  3.000
 SSA  O4'   C4'  C5'   110.46  3.000
 SSA  C1'   O4'  C4'   110.56  3.000
 SSA  H3'   C3'  C2'   112.01  3.000
 SSA  H3'   C3'  O3'   111.81  3.000
 SSA  C2'   C3'  O3'   111.01  3.000
 SSA  H3'   C3'  C4'   112.20  3.000
 SSA  C2'   C3'  C4'   101.20  3.000
 SSA  O3'   C3'  C4'   108.10  3.000
 SSA  HO3'  O3'  C3'   108.12  3.000
 SSA  H2'   C2'  C1'   110.11  3.000
 SSA  H2'   C2'  O2'   111.64  3.000
 SSA  C1'   C2'  O2'   109.90  3.000
 SSA  H2'   C2'  C3'   108.83  3.000
 SSA  C1'   C2'  C3'   100.85  3.000
 SSA  O2'   C2'  C3'   114.98  3.000
 SSA  HO2'  O2'  C2'   108.99  3.000
 SSA  H1'   C1'  N9    106.08  3.000
 SSA  H1'   C1'  C2'   109.96  3.000
 SSA  N9    C1'  C2'   114.63  3.000
 SSA  H1'   C1'  O4'   111.35  3.000
 SSA  N9    C1'  O4'   109.48  3.000
 SSA  C2'   C1'  O4'   105.43  3.000
 SSA  C4    N9   C8    106.17  3.000
 SSA  C4    N9   C1'   125.97  3.000
 SSA  C8    N9   C1'   127.69  3.000
 SSA  H8    C8   N7    124.09  3.000
 SSA  H8    C8   N9    122.57  3.000
 SSA  N7    C8   N9    113.33  3.000
 SSA  C5    N7   C8    104.52  3.000
 SSA  C4    C5   C6    116.33  3.000
 SSA  C4    C5   N7    110.80  3.000
 SSA  C6    C5   N7    132.88  3.000
 SSA  N1    C6   N6    119.38  3.000
 SSA  N1    C6   C5    117.88  3.000
 SSA  N6    C6   C5    122.74  3.000
 SSA  HN62  N6   HN61  118.35  3.000
 SSA  HN62  N6   C6    121.13  3.000
 SSA  HN61  N6   C6    120.40  3.000
 SSA  C2    N1   C6    119.16  3.000
 SSA  H2    C2   N3    116.13  3.000
 SSA  H2    C2   N1    115.45  3.000
 SSA  N3    C2   N1    128.42  3.000
 SSA  C4    N3   C2    111.68  3.000
 SSA  N3    C4   C5    126.54  3.000
 SSA  N3    C4   N9    128.29  3.000
 SSA  C5    C4   N9    105.17  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
 SSA  CONST_01  C5    N7   C8   N9     0.00   0.0  0
 SSA  CONST_02  N7    C5   C4   N9     0.00   0.0  0
 SSA  CONST_03  C6    C5   C4   N9   180.00   0.0  0
 SSA  CONST_04  C2    N3   C4   N9   180.00   0.0  0
 SSA  CONST_05  C5    C4   N9   C8     0.00   0.0  0
 SSA  CONST_06  N3    C4   N9   C8   180.00   0.0  0
 SSA  CONST_07  C6    C5   N7   C8   180.00   0.0  0
 SSA  CONST_08  C4    C5   N7   C8     0.00   0.0  0
 SSA  CONST_09  C4    N9   C8   N7     0.00   0.0  0
 SSA  CONST_10  N1    C6   C5   N7   180.00   0.0  0
 SSA  CONST_11  N3    C4   C5   N7   180.00   0.0  0
 SSA  CONST_12  C2    N1   C6   C5     0.00   0.0  0
 SSA  CONST_13  C2    N3   C4   C5     0.00   0.0  0
 SSA  CONST_14  N3    C4   C5   C6     0.00   0.0  0
 SSA  CONST_15  N3    C2   N1   C6     0.00   0.0  0
 SSA  CONST_16  C4    C5   C6   N1     0.00   0.0  0
 SSA  CONST_17  C4    N3   C2   N1     0.00   0.0  0
 SSA  CONST_18  N7    C8   N9   C1'  180.00   0.0  0
 SSA  CONST_19  C5    C4   N9   C1'  180.00   0.0  0
 SSA  CONST_20  N3    C4   N9   C1'    0.00   0.0  0
 SSA  CONST_21  N6    C6   C5   N7     0.00   0.0  0
 SSA  CONST_22  C4    C5   C6   N6   180.00   0.0  0
 SSA  CONST_23  C2    N1   C6   N6   180.00   0.0  0
 SSA  CONST_24  H8    C8   N9   C1'    0.00   0.0  0
 SSA  CONST_25  H2    C2   N1   C6   180.00   0.0  0
 SSA  CONST_26  HN61  N6   C6   C5   180.00   0.0  0
 SSA  CONST_27  HN62  N6   C6   C5     0.00   0.0  0
 SSA  CONST_28  S1    N8   C9   CA   180.00   0.0  0
 SSA  CONST_29  S1    N8   C9   O9     0.00   0.0  0
 SSA  CONST_30  HN8   N8   C9   CA     0.00   0.0  0
 SSA  Var_01    C4'   C5'  O5'  S1   176.57  30.0  3
 SSA  Var_02    O1S   S1   N8   C9   176.02  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
 SSA  chir_01  CA   N10  CB   C9   negativ
 SSA  chir_02  C4'  O4'  C5'  C3'  positiv
 SSA  chir_03  C3'  O3'  C4'  C2'  positiv
 SSA  chir_04  C2'  O2'  C3'  C1'  positiv
 SSA  chir_05  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
 SSA  plan-1  C1'   0.020
 SSA  plan-1  N9    0.020
 SSA  plan-1  C8    0.020
 SSA  plan-1  N7    0.020
 SSA  plan-1  C5    0.020
 SSA  plan-1  C6    0.020
 SSA  plan-1  N6    0.020
 SSA  plan-1  N1    0.020
 SSA  plan-1  C2    0.020
 SSA  plan-1  N3    0.020
 SSA  plan-1  C4    0.020
 SSA  plan-1  H8    0.020
 SSA  plan-1  H2    0.020
 SSA  plan-2  C6    0.020
 SSA  plan-2  N6    0.020
 SSA  plan-2  HN61  0.020
 SSA  plan-2  HN62  0.020
 SSA  plan-3  CA    0.020
 SSA  plan-3  C9    0.020
 SSA  plan-3  O9    0.020
 SSA  plan-3  N8    0.020
 SSA  plan-3  S1    0.020
 SSA  plan-3  HN8   0.020

