# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 11:44:46 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
#
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
 WS6  WS6  (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione  ligand  31  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WS6
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
 WS6  O04   O  O     0  -0.478   2.1111  -2.5973   0.5428
 WS6  C04   C  CR6   0   0.504   2.0554  -1.4060   0.2824
 WS6  N03   N  NR16  0  -0.719   3.2369  -0.6882   0.0800
 WS6  C02   C  CR6   0   0.715   3.2796   0.6159  -0.2855
 WS6  N02   N  NH2   0  -0.818   4.4726   1.1590  -0.5010
 WS6  N01   N  N     0  -0.522   2.2002   1.3543  -0.4274
 WS6  C01   C  CR6   0   0.526   1.0267   0.7581  -0.1816
 WS6  C4A   C  CR6   0  -0.121   0.8819  -0.5997   0.1594
 WS6  N05   N  N     0  -0.338  -0.3428  -1.1943   0.1684
 WS6  N10   N  NH1   0  -0.642  -0.0887   1.4744  -0.3362
 WS6  C9A   C  CT    0   0.027  -1.3417   1.0449   0.2725
 WS6  C09   C  CH2   0  -0.449  -2.5005   1.7229  -0.4568
 WS6  C11   C  CH3   0  -0.632  -1.3430   1.3928   1.7661
 WS6  C5A   C  C     0   0.099  -1.3986  -0.4686   0.1301
 WS6  C06   C  C     0   0.351  -2.7045  -1.1733   0.0231
 WS6  O06   O  O     0  -0.405  -2.7947  -2.3622   0.2532
 WS6  C07   C  CH2   0  -0.568  -3.8863  -0.3670  -0.4521
 WS6  C08   C  CH2   0  -0.468  -3.8388   1.1095  -0.0777
 WS6  H021  H  HNH2  0   0.423   5.3296   0.6445  -0.3932
 WS6  H022  H  HNH2  0   0.420   4.5313   2.1287  -0.7600
 WS6  H10   H  HNH1  0   0.397   0.0132   2.4478  -0.5859
 WS6  H091  H  HCH2  0   0.254  -2.4919   2.7926  -0.2312
 WS6  H092  H  HCH2  0   0.250  -2.3497   1.6212  -1.5358
 WS6  H111  H  HCH3  0   0.243  -1.2691   2.4732   1.9050
 WS6  H112  H  HCH3  0   0.239  -2.2550   1.0502   2.2557
 WS6  H113  H  HCH3  0   0.243  -0.4990   0.9252   2.2759
 WS6  H081  H  HCH2  0   0.241  -4.0331   1.2358   0.9896
 WS6  H082  H  HCH2  0   0.259  -4.6416   1.6349  -0.5960
 WS6  H071  H  HCH2  0   0.273  -3.8854  -0.4559  -1.5460
 WS6  H072  H  HCH2  0   0.271  -4.8061  -0.8412  -0.1061
 WS6  H03   H  HNR6  0   0.424   4.1014  -1.2040   0.1829

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
 WS6  O04  C04   double  1.221  0.020  1.221
 WS6  C04  N03   single  1.397  0.020  1.397
 WS6  C04  C4A   single  1.429  0.020  1.429
 WS6  N03  C02   single  1.355  0.020  1.355
 WS6  C02  N02   single  1.328  0.020  1.328
 WS6  C02  N01   double  1.315  0.020  1.315
 WS6  N01  C01   single  1.339  0.020  1.339
 WS6  C01  C4A   double  1.407  0.020  1.407
 WS6  C01  N10   single  1.335  0.020  1.335
 WS6  C4A  N05   single  1.361  0.020  1.361
 WS6  N05  C5A   double  1.282  0.020  1.282
 WS6  N10  C9A   single  1.458  0.020  1.458
 WS6  C9A  C09   single  1.528  0.020  1.528
 WS6  C9A  C11   single  1.534  0.020  1.534
 WS6  C9A  C5A   single  1.521  0.020  1.521
 WS6  C09  C08   single  1.520  0.020  1.520
 WS6  C5A  C06   single  1.488  0.020  1.488
 WS6  C06  O06   double  1.214  0.020  1.214
 WS6  C06  C07   single  1.508  0.020  1.508
 WS6  C07  C08   single  1.524  0.020  1.524
 WS6  N02  H021  single  0.860  0.020  1.020
 WS6  N02  H022  single  0.860  0.020  1.020
 WS6  N10  H10   single  0.890  0.020  1.040
 WS6  C09  H091  single  0.970  0.020  1.090
 WS6  C09  H092  single  0.970  0.020  1.090
 WS6  C11  H111  single  0.970  0.020  1.090
 WS6  C11  H112  single  0.970  0.020  1.090
 WS6  C11  H113  single  0.970  0.020  1.090
 WS6  C08  H081  single  0.970  0.020  1.090
 WS6  C08  H082  single  0.970  0.020  1.090
 WS6  C07  H071  single  0.970  0.020  1.090
 WS6  C07  H072  single  0.970  0.020  1.090
 WS6  N03  H03   single  0.860  0.020  1.020

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
 WS6  C4A   C04  N03   113.09  3.000
 WS6  C4A   C04  O04   127.33  3.000
 WS6  N03   C04  O04   119.58  3.000
 WS6  H03   N03  C02   119.41  3.000
 WS6  H03   N03  C04   116.48  3.000
 WS6  C02   N03  C04   124.06  3.000
 WS6  N01   C02  N02   119.34  3.000
 WS6  N01   C02  N03   122.92  3.000
 WS6  N02   C02  N03   117.74  3.000
 WS6  H022  N02  H021  118.13  3.000
 WS6  H022  N02  C02   119.24  3.000
 WS6  H021  N02  C02   122.61  3.000
 WS6  C01   N01  C02   116.70  3.000
 WS6  N10   C01  C4A   117.38  3.000
 WS6  N10   C01  N01   118.18  3.000
 WS6  C4A   C01  N01   124.35  3.000
 WS6  N05   C4A  C01   121.03  3.000
 WS6  N05   C4A  C04   119.46  3.000
 WS6  C01   C4A  C04   118.72  3.000
 WS6  C5A   N05  C4A   119.57  3.000
 WS6  H10   N10  C9A   118.29  3.000
 WS6  H10   N10  C01   117.49  3.000
 WS6  C9A   N10  C01   120.79  3.000
 WS6  C5A   C9A  C11   108.47  3.000
 WS6  C5A   C9A  C09   111.62  3.000
 WS6  C11   C9A  C09   111.32  3.000
 WS6  C5A   C9A  N10   106.63  3.000
 WS6  C11   C9A  N10   109.91  3.000
 WS6  C09   C9A  N10   108.77  3.000
 WS6  H092  C09  H091  107.07  3.000
 WS6  H092  C09  C08   109.25  3.000
 WS6  H091  C09  C08   110.50  3.000
 WS6  H092  C09  C9A   108.96  3.000
 WS6  H091  C09  C9A   109.25  3.000
 WS6  C08   C09  C9A   111.69  3.000
 WS6  H113  C11  H112  107.60  3.000
 WS6  H113  C11  H111  108.19  3.000
 WS6  H112  C11  H111  108.08  3.000
 WS6  H113  C11  C9A   110.93  3.000
 WS6  H112  C11  C9A   111.51  3.000
 WS6  H111  C11  C9A   110.39  3.000
 WS6  C06   C5A  C9A   120.72  3.000
 WS6  C06   C5A  N05   117.19  3.000
 WS6  C9A   C5A  N05   121.99  3.000
 WS6  C07   C06  O06   121.68  3.000
 WS6  C07   C06  C5A   117.22  3.000
 WS6  O06   C06  C5A   121.02  3.000
 WS6  H072  C07  H071  106.36  3.000
 WS6  H072  C07  C08   111.68  3.000
 WS6  H071  C07  C08   108.86  3.000
 WS6  H072  C07  C06   109.18  3.000
 WS6  H071  C07  C06   105.68  3.000
 WS6  C08   C07  C06   114.60  3.000
 WS6  H082  C08  H081  106.13  3.000
 WS6  H082  C08  C07   109.09  3.000
 WS6  H081  C08  C07   110.28  3.000
 WS6  H082  C08  C09   109.58  3.000
 WS6  H081  C08  C09   110.71  3.000
 WS6  C07   C08  C09   110.92  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
 WS6  CONST_01  N01   C02  N03  C04     0.00   0.0  0
 WS6  CONST_02  C01   N01  C02  N03     0.00   0.0  0
 WS6  CONST_03  C4A   C04  N03  C02     0.00   0.0  0
 WS6  CONST_04  C4A   C01  N01  C02     0.00   0.0  0
 WS6  CONST_05  N10   C01  N01  C02   180.00   0.0  0
 WS6  CONST_08  C02   N03  C04  O04   180.00   0.0  0
 WS6  CONST_09  N02   C02  N03  C04   180.00   0.0  0
 WS6  CONST_10  C01   N01  C02  N02   180.00   0.0  0
 WS6  CONST_11  H03   N03  C02  N01   180.00   0.0  0
 WS6  CONST_12  H10   N10  C01  N01     0.00   0.0  0
 WS6  CONST_13  H021  N02  C02  N03     0.00   0.0  0
 WS6  CONST_14  H022  N02  C02  N03   180.00   0.0  0
 WS6  Var_01    C9A   C5A  N05  C4A    -8.83  30.0  1
 WS6  Var_02    C07   C06  C5A  N05  -161.25  30.0  1
 WS6  Var_03    C07   C08  C09  C9A   -60.98  30.0  1
 WS6  Var_04    C06   C07  C08  C09    50.13  30.0  1
 WS6  Var_05    C08   C07  C06  C5A   -30.81  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
 WS6  chir_01  C9A  C09  N10  C5A  positiv

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
 WS6  plan-1  C5A   0.020
 WS6  plan-1  C06   0.020
 WS6  plan-1  O06   0.020
 WS6  plan-1  C07   0.020
 WS6  plan-2  O04   0.020
 WS6  plan-2  C04   0.020
 WS6  plan-2  N03   0.020
 WS6  plan-2  C02   0.020
 WS6  plan-2  N02   0.020
 WS6  plan-2  N01   0.020
 WS6  plan-2  C01   0.020
 WS6  plan-2  C4A   0.020
 WS6  plan-2  N05   0.020
 WS6  plan-2  N10   0.020
 WS6  plan-2  C9A   0.020
 WS6  plan-2  H021  0.020
 WS6  plan-2  H022  0.020
 WS6  plan-2  H10   0.020
 WS6  plan-2  H03   0.020

