# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:24:25 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 5'-O-(acetylsulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 7RM  7RM  5'-O-(acetylsulfamoyl)adenosine  ligand  42  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7RM
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
 7RM  C01  C  CH3   0  -0.792   0.3995   2.5461   0.8258
 7RM  C02  C  C     0   0.568   1.5796   1.6619   1.0987
 7RM  C09  C  CH2   0  -0.203   2.4786  -1.4596  -0.8357
 7RM  C10  C  CH1   0   0.025   1.2530  -2.0645  -0.2046
 7RM  C11  C  CH1   0  -0.037   0.3632  -2.7734  -1.2233
 7RM  C12  C  CH1   0  -0.051  -1.0116  -2.6831  -0.5437
 7RM  C13  C  CH1   0   0.168  -0.9261  -1.3410   0.1933
 7RM  C16  C  CR15  0   0.105  -1.3470   0.2220  -1.7491
 7RM  C18  C  CR56  0  -0.012  -2.7774   1.5307  -0.9147
 7RM  C19  C  CR56  0   0.498  -2.4991   0.5995   0.0716
 7RM  C21  C  CR16  0   0.047  -3.8693   1.5545   1.4948
 7RM  C23  C  CR6   0   0.464  -3.7054   2.5353  -0.5806
 7RM  N04  N  NC1   0  -0.818   2.4307   1.5349   0.0100
 7RM  N15  N  NR5   0  -0.533  -1.5800  -0.2474  -0.4830
 7RM  N17  N  N     0  -0.443  -2.0440   1.2769  -2.0456
 7RM  N20  N  N     0  -0.458  -3.0160   0.5642   1.2967
 7RM  N22  N  N     0  -0.474  -4.2352   2.5126   0.6478
 7RM  N24  N  NH2   0  -0.815  -4.0677   3.4931  -1.4324
 7RM  O03  O  O     0  -0.421   1.8143   1.1252   2.1512
 7RM  O06  O  OS    0  -0.632   4.3761   0.7909  -1.3033
 7RM  O07  O  OS    0  -0.611   4.5977   0.8717   1.1924
 7RM  O08  O  OC2   0  -0.567   3.2826  -0.8579   0.2026
 7RM  O14  O  O2    0  -0.488   0.4410  -1.0384   0.3345
 7RM  O25  O  OH1   0  -0.662  -1.1469  -3.6812   0.4296
 7RM  O26  O  OH1   0  -0.653   0.8059  -4.0802  -1.4363
 7RM  S05  S  S     0   1.611   3.8155   0.6224   0.0146
 7RM  H1   H  HCH3  0   0.263  -0.0256   2.3702  -0.1610
 7RM  H2   H  HCH3  0   0.277  -0.3634   2.3927   1.5841
 7RM  H3   H  HCH3  0   0.297   0.7170   3.5901   0.8608
 7RM  H4   H  HCH2  0   0.285   3.0793  -2.2340  -1.3121
 7RM  H5   H  HCH2  0   0.254   2.1980  -0.7281  -1.5971
 7RM  H6   H  HCH1  0   0.262   1.5512  -2.7715   0.5799
 7RM  H7   H  HCH1  0   0.249   0.3445  -2.2014  -2.1603
 7RM  H8   H  HCH1  0   0.266  -1.8379  -2.7007  -1.2644
 7RM  H9   H  HCH1  0   0.282  -1.4085  -1.4187   1.1709
 7RM  H10  H  HCR5  0   0.298  -0.6493  -0.2578  -2.4191
 7RM  H11  H  HCR6  0   0.255  -4.3344   1.5961   2.4739
 7RM  H12  H  HNC1  0   0.455   2.2387   2.0344  -0.8502
 7RM  H13  H  HNH2  0   0.413  -3.6786   3.5403  -2.3575
 7RM  H14  H  HNH2  0   0.405  -4.7104   4.2118  -1.1475
 7RM  H15  H  HOH1  0   0.454  -0.7738  -4.4967   0.0723
 7RM  H16  H  HOH1  0   0.472   0.4578  -4.3968  -2.2765

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
 7RM  C01  C02  single    1.500  0.020  1.500
 7RM  O03  C02  double    1.205  0.020  1.205
 7RM  O07  S05  deloc     1.436  0.020  1.436
 7RM  C02  N04  single    1.388  0.020  1.388
 7RM  N04  S05  single    1.658  0.020  1.658
 7RM  N24  C23  single    1.332  0.020  1.332
 7RM  S05  O06  deloc     1.442  0.020  1.442
 7RM  S05  O08  single    1.584  0.020  1.584
 7RM  N17  C16  aromatic  1.299  0.020  1.299
 7RM  N17  C18  aromatic  1.372  0.020  1.372
 7RM  C16  N15  aromatic  1.370  0.020  1.370
 7RM  C23  C18  aromatic  1.408  0.020  1.408
 7RM  C23  N22  aromatic  1.338  0.020  1.338
 7RM  C18  C19  aromatic  1.385  0.020  1.385
 7RM  O08  C09  single    1.444  0.020  1.444
 7RM  N15  C19  aromatic  1.367  0.020  1.367
 7RM  N15  C13  single    1.443  0.020  1.443
 7RM  N22  C21  aromatic  1.330  0.020  1.330
 7RM  O14  C13  single    1.407  0.020  1.407
 7RM  O14  C10  single    1.415  0.020  1.415
 7RM  C19  N20  aromatic  1.330  0.020  1.330
 7RM  C09  C10  single    1.505  0.020  1.505
 7RM  C13  C12  single    1.534  0.020  1.534
 7RM  C21  N20  aromatic  1.322  0.020  1.322
 7RM  C10  C11  single    1.527  0.020  1.527
 7RM  C12  C11  single    1.536  0.020  1.536
 7RM  C12  O25  single    1.401  0.020  1.401
 7RM  C11  O26  single    1.396  0.020  1.396
 7RM  C01  H1   single    0.970  0.020  1.090
 7RM  C01  H2   single    0.970  0.020  1.090
 7RM  C01  H3   single    0.970  0.020  1.090
 7RM  C09  H4   single    0.970  0.020  1.090
 7RM  C09  H5   single    0.970  0.020  1.090
 7RM  C10  H6   single    0.970  0.020  1.090
 7RM  C11  H7   single    0.970  0.020  1.090
 7RM  C12  H8   single    0.970  0.020  1.090
 7RM  C13  H9   single    0.970  0.020  1.090
 7RM  C16  H10  single    0.930  0.020  1.080
 7RM  C21  H11  single    0.930  0.020  1.080
 7RM  N04  H12  single    0.860  0.020  1.020
 7RM  N24  H13  single    0.860  0.020  1.020
 7RM  N24  H14  single    0.860  0.020  1.020
 7RM  O25  H15  single    0.850  0.020  0.980
 7RM  O26  H16  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
 7RM  H3   C01  H2   108.47  3.000
 7RM  H3   C01  H1   107.28  3.000
 7RM  H2   C01  H1   109.61  3.000
 7RM  H3   C01  C02  109.22  3.000
 7RM  H2   C01  C02  110.02  3.000
 7RM  H1   C01  C02  112.14  3.000
 7RM  O03  C02  N04  121.69  3.000
 7RM  N04  C02  C01  113.19  3.000
 7RM  O03  C02  C01  125.10  3.000
 7RM  H5   C09  H4   108.22  3.000
 7RM  H5   C09  O08  111.41  3.000
 7RM  H4   C09  O08  107.67  3.000
 7RM  H5   C09  C10  110.61  3.000
 7RM  H4   C09  C10  110.27  3.000
 7RM  O08  C09  C10  108.62  3.000
 7RM  H6   C10  O14  110.53  3.000
 7RM  H6   C10  C11  109.65  3.000
 7RM  O14  C10  C11  104.86  3.000
 7RM  H6   C10  C09  109.71  3.000
 7RM  C11  C10  C09  112.41  3.000
 7RM  O14  C10  C09  109.60  3.000
 7RM  H7   C11  O26  111.27  3.000
 7RM  H7   C11  C12  109.37  3.000
 7RM  O26  C11  C12  113.97  3.000
 7RM  H7   C11  C10  109.72  3.000
 7RM  O26  C11  C10  110.58  3.000
 7RM  C12  C11  C10  101.48  3.000
 7RM  H8   C12  O25  111.87  3.000
 7RM  H8   C12  C13  111.83  3.000
 7RM  O25  C12  C13  107.16  3.000
 7RM  H8   C12  C11  112.50  3.000
 7RM  O25  C12  C11  110.61  3.000
 7RM  C13  C12  C11  102.36  3.000
 7RM  H9   C13  O14  110.75  3.000
 7RM  H9   C13  N15  105.86  3.000
 7RM  O14  C13  N15  108.93  3.000
 7RM  H9   C13  C12  110.06  3.000
 7RM  O14  C13  C12  106.89  3.000
 7RM  N15  C13  C12  114.39  3.000
 7RM  H10  C16  N17  124.48  3.000
 7RM  H10  C16  N15  122.07  3.000
 7RM  N17  C16  N15  113.45  3.000
 7RM  N17  C18  C23  132.85  3.000
 7RM  C23  C18  C19  116.32  3.000
 7RM  N17  C18  C19  110.82  3.000
 7RM  N20  C19  N15  128.20  3.000
 7RM  N20  C19  C18  126.56  3.000
 7RM  N15  C19  C18  105.23  3.000
 7RM  H11  C21  N22  115.42  3.000
 7RM  H11  C21  N20  116.14  3.000
 7RM  N22  C21  N20  128.44  3.000
 7RM  N24  C23  N22  119.44  3.000
 7RM  N22  C23  C18  117.83  3.000
 7RM  N24  C23  C18  122.73  3.000
 7RM  H12  N04  S05  115.58  3.000
 7RM  H12  N04  C02  120.32  3.000
 7RM  S05  N04  C02  124.08  3.000
 7RM  C19  N15  C16  106.08  3.000
 7RM  C19  N15  C13  125.74  3.000
 7RM  C16  N15  C13  128.01  3.000
 7RM  C18  N17  C16  104.42  3.000
 7RM  C21  N20  C19  111.65  3.000
 7RM  C23  N22  C21  119.20  3.000
 7RM  H14  N24  H13  118.36  3.000
 7RM  H14  N24  C23  120.44  3.000
 7RM  H13  N24  C23  121.15  3.000
 7RM  S05  O08  C09  119.41  3.000
 7RM  C13  O14  C10  111.30  3.000
 7RM  H15  O25  C12  107.90  3.000
 7RM  H16  O26  C11  109.04  3.000
 7RM  O08  S05  O07  104.36  3.000
 7RM  O08  S05  O06  110.38  3.000
 7RM  O07  S05  O06  121.17  3.000
 7RM  O08  S05  N04  103.50  3.000
 7RM  O06  S05  N04  104.95  3.000
 7RM  O07  S05  N04  111.21  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
 7RM  CONST_01  C23  C18  N17  C16  180.00   0.0  0
 7RM  CONST_02  C19  C18  N17  C16    0.00   0.0  0
 7RM  CONST_03  C18  C19  N15  C16    0.00   0.0  0
 7RM  CONST_04  N20  C19  N15  C16  180.00   0.0  0
 7RM  CONST_05  N15  C16  N17  C18    0.00   0.0  0
 7RM  CONST_06  C21  N22  C23  C18    0.00   0.0  0
 7RM  CONST_07  C21  N20  C19  C18    0.00   0.0  0
 7RM  CONST_08  N22  C23  C18  C19    0.00   0.0  0
 7RM  CONST_09  N17  C16  N15  C19    0.00   0.0  0
 7RM  CONST_10  N22  C21  N20  C19    0.00   0.0  0
 7RM  CONST_11  N15  C19  N20  C21  180.00   0.0  0
 7RM  CONST_12  N15  C19  C18  C23  180.00   0.0  0
 7RM  CONST_13  N20  C19  C18  C23    0.00   0.0  0
 7RM  CONST_14  N20  C21  N22  C23    0.00   0.0  0
 7RM  CONST_15  N17  C18  C19  N15    0.00   0.0  0
 7RM  CONST_16  N22  C23  C18  N17  180.00   0.0  0
 7RM  CONST_17  N20  C19  C18  N17  180.00   0.0  0
 7RM  CONST_18  N17  C16  N15  C13  180.00   0.0  0
 7RM  CONST_19  C18  C19  N15  C13  180.00   0.0  0
 7RM  CONST_20  N20  C19  N15  C13    0.00   0.0  0
 7RM  CONST_21  N24  C23  C18  C19  180.00   0.0  0
 7RM  CONST_22  N24  C23  N22  C21  180.00   0.0  0
 7RM  CONST_23  N24  C23  C18  N17    0.00   0.0  0
 7RM  CONST_24  H10  C16  N15  C13    0.00   0.0  0
 7RM  CONST_25  H11  C21  N20  C19  180.00   0.0  0
 7RM  CONST_26  H13  N24  C23  C18    0.00   0.0  0
 7RM  CONST_27  H14  N24  C23  C18  180.00   0.0  0
 7RM  CONST_28  S05  N04  C02  C01  180.00   0.0  0
 7RM  CONST_29  S05  N04  C02  O03    0.00   0.0  0
 7RM  CONST_30  H12  N04  C02  C01    0.00   0.0  0
 7RM  Var_01    O07  S05  N04  C02  -46.86  30.0  3
 7RM  Var_02    H1   C01  C02  N04   41.79  30.0  3
 7RM  Var_03    H4   C09  O08  S05  109.54  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
 7RM  chir_01  C10  O14  C09  C11  positiv
 7RM  chir_02  C11  O26  C10  C12  positiv
 7RM  chir_03  C12  O25  C11  C13  positiv
 7RM  chir_04  C13  O14  N15  C12  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
 7RM  plan-1  C13  0.020
 7RM  plan-1  C16  0.020
 7RM  plan-1  C18  0.020
 7RM  plan-1  C19  0.020
 7RM  plan-1  C21  0.020
 7RM  plan-1  C23  0.020
 7RM  plan-1  N15  0.020
 7RM  plan-1  N17  0.020
 7RM  plan-1  N20  0.020
 7RM  plan-1  N22  0.020
 7RM  plan-1  N24  0.020
 7RM  plan-1  H10  0.020
 7RM  plan-1  H11  0.020
 7RM  plan-2  C23  0.020
 7RM  plan-2  N24  0.020
 7RM  plan-2  H13  0.020
 7RM  plan-2  H14  0.020
 7RM  plan-3  C01  0.020
 7RM  plan-3  C02  0.020
 7RM  plan-3  N04  0.020
 7RM  plan-3  O03  0.020
 7RM  plan-3  S05  0.020
 7RM  plan-3  H12  0.020

