# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 11:36:17 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CCCCC1=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
 WS7  WS7  (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one  ligand  32  17  .  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_WS7
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
 WS7  O04   O  O     0  -0.503   2.1476  -2.6269   0.4660
 WS7  C04   C  CR6   0   0.482   2.0062  -1.4272   0.2561
 WS7  N03   N  NR16  0  -0.716   3.1452  -0.6177   0.1418
 WS7  C02   C  CR6   0   0.697   3.1097   0.7068  -0.1299
 WS7  N02   N  NH2   0  -0.826   4.2746   1.3445  -0.2755
 WS7  N01   N  N     0  -0.527   1.9874   1.3712  -0.2710
 WS7  C1A   C  CR6   0   0.513   0.8505   0.6640  -0.1371
 WS7  C4A   C  CR6   0  -0.122   0.7938  -0.7059   0.1095
 WS7  N05   N  N     0  -0.400  -0.4137  -1.3874   0.1071
 WS7  N10   N  NH1   0  -0.657  -0.3053   1.3218  -0.3058
 WS7  C9A   C  CT    0   0.034  -1.5831   0.7852   0.1432
 WS7  C09   C  CH2   0  -0.425  -2.6718   1.3110  -0.8064
 WS7  C10   C  CH3   0  -0.637  -1.8530   1.2189   1.5912
 WS7  C5A   C  C     0   0.238  -1.5062  -0.7356   0.0890
 WS7  C06   C  CH2   0  -0.519  -2.8129  -1.4733   0.1161
 WS7  C07   C  CH2   0  -0.438  -3.8384  -0.8985  -0.8589
 WS7  C08   C  CH2   0  -0.452  -4.0072   0.5992  -0.6424
 WS7  H021  H  HNH2  0   0.416   5.1513   0.9044  -0.0563
 WS7  H022  H  HNH2  0   0.414   4.2667   2.3468  -0.3530
 WS7  H10   H  HNH1  0   0.387  -0.2443   2.3205  -0.4407
 WS7  H091  H  HCH2  0   0.240  -2.7863   2.3882  -0.6495
 WS7  H092  H  HCH2  0   0.237  -2.3219   1.1754  -1.8343
 WS7  H101  H  HCH3  0   0.239  -1.8818   2.3087   1.6561
 WS7  H102  H  HCH3  0   0.237  -2.8032   0.8400   1.9680
 WS7  H103  H  HCH3  0   0.240  -1.0646   0.8597   2.2544
 WS7  H081  H  HCH2  0   0.224  -4.4212   0.7872   0.3528
 WS7  H082  H  HCH2  0   0.243  -4.7250   1.0094  -1.3555
 WS7  H061  H  HCH2  0   0.252  -2.6222  -2.5283  -0.0836
 WS7  H062  H  HCH2  0   0.245  -3.2281  -1.4173   1.1299
 WS7  H071  H  HCH2  0   0.224  -3.5112  -1.0832  -1.8865
 WS7  H072  H  HCH2  0   0.239  -4.7911  -1.4164  -0.7326
 WS7  H03   H  HNR6  0   0.418   4.0376  -1.0788   0.2591

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
 WS7  O04  C04   double  1.226  0.020  1.226
 WS7  C04  N03   single  1.402  0.020  1.402
 WS7  C04  C4A   single  1.418  0.020  1.418
 WS7  N03  C02   single  1.353  0.020  1.353
 WS7  C02  N02   single  1.336  0.020  1.336
 WS7  C02  N01   double  1.312  0.020  1.312
 WS7  N01  C1A   single  1.346  0.020  1.346
 WS7  C1A  C4A   double  1.393  0.020  1.393
 WS7  C1A  N10   single  1.341  0.020  1.341
 WS7  C4A  N05   single  1.387  0.020  1.387
 WS7  N05  C5A   double  1.272  0.020  1.272
 WS7  N10  C9A   single  1.457  0.020  1.457
 WS7  C9A  C09   single  1.537  0.020  1.537
 WS7  C9A  C10   single  1.536  0.020  1.536
 WS7  C9A  C5A   single  1.524  0.020  1.524
 WS7  C09  C08   single  1.522  0.020  1.522
 WS7  C5A  C06   single  1.501  0.020  1.501
 WS7  C06  C07   single  1.527  0.020  1.527
 WS7  C07  C08   single  1.523  0.020  1.523
 WS7  N02  H021  single  0.860  0.020  1.020
 WS7  N02  H022  single  0.860  0.020  1.020
 WS7  N10  H10   single  0.890  0.020  1.040
 WS7  C09  H091  single  0.970  0.020  1.090
 WS7  C09  H092  single  0.970  0.020  1.090
 WS7  C10  H101  single  0.970  0.020  1.090
 WS7  C10  H102  single  0.970  0.020  1.090
 WS7  C10  H103  single  0.970  0.020  1.090
 WS7  C08  H081  single  0.970  0.020  1.090
 WS7  C08  H082  single  0.970  0.020  1.090
 WS7  C06  H061  single  0.970  0.020  1.090
 WS7  C06  H062  single  0.970  0.020  1.090
 WS7  C07  H071  single  0.970  0.020  1.090
 WS7  C07  H072  single  0.970  0.020  1.090
 WS7  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
 WS7  C4A   C04  N03   113.10  3.000
 WS7  C4A   C04  O04   127.88  3.000
 WS7  N03   C04  O04   119.02  3.000
 WS7  H03   N03  C02   119.53  3.000
 WS7  H03   N03  C04   116.37  3.000
 WS7  C02   N03  C04   124.09  3.000
 WS7  N01   C02  N02   119.50  3.000
 WS7  N01   C02  N03   122.68  3.000
 WS7  N02   C02  N03   117.81  3.000
 WS7  H022  N02  H021  117.40  3.000
 WS7  H022  N02  C02   118.52  3.000
 WS7  H021  N02  C02   121.85  3.000
 WS7  C1A   N01  C02   116.48  3.000
 WS7  N10   C1A  C4A   118.01  3.000
 WS7  N10   C1A  N01   117.26  3.000
 WS7  C4A   C1A  N01   124.67  3.000
 WS7  N05   C4A  C1A   121.23  3.000
 WS7  N05   C4A  C04   119.64  3.000
 WS7  C1A   C4A  C04   118.92  3.000
 WS7  C5A   N05  C4A   119.74  3.000
 WS7  H10   N10  C9A   117.29  3.000
 WS7  H10   N10  C1A   116.75  3.000
 WS7  C9A   N10  C1A   122.46  3.000
 WS7  C5A   C9A  C10   108.92  3.000
 WS7  C5A   C9A  C09   110.81  3.000
 WS7  C10   C9A  C09   111.19  3.000
 WS7  C5A   C9A  N10   108.21  3.000
 WS7  C10   C9A  N10   109.92  3.000
 WS7  C09   C9A  N10   107.75  3.000
 WS7  H092  C09  H091  106.87  3.000
 WS7  H092  C09  C08   108.89  3.000
 WS7  H091  C09  C08   110.68  3.000
 WS7  H092  C09  C9A   108.14  3.000
 WS7  H091  C09  C9A   108.79  3.000
 WS7  C08   C09  C9A   113.25  3.000
 WS7  H103  C10  H102  107.78  3.000
 WS7  H103  C10  H101  108.15  3.000
 WS7  H102  C10  H101  107.65  3.000
 WS7  H103  C10  C9A   110.68  3.000
 WS7  H102  C10  C9A   112.39  3.000
 WS7  H101  C10  C9A   110.03  3.000
 WS7  C06   C5A  C9A   116.49  3.000
 WS7  C06   C5A  N05   119.71  3.000
 WS7  C9A   C5A  N05   123.65  3.000
 WS7  H062  C06  H061  106.55  3.000
 WS7  H062  C06  C07   108.46  3.000
 WS7  H061  C06  C07   111.39  3.000
 WS7  H062  C06  C5A   108.73  3.000
 WS7  H061  C06  C5A   108.66  3.000
 WS7  C07   C06  C5A   112.84  3.000
 WS7  H072  C07  H071  106.83  3.000
 WS7  H072  C07  C08   110.70  3.000
 WS7  H071  C07  C08   109.43  3.000
 WS7  H072  C07  C06   109.48  3.000
 WS7  H071  C07  C06   109.58  3.000
 WS7  C08   C07  C06   110.73  3.000
 WS7  H082  C08  H081  106.30  3.000
 WS7  H082  C08  C07   110.46  3.000
 WS7  H081  C08  C07   109.89  3.000
 WS7  H082  C08  C09   109.31  3.000
 WS7  H081  C08  C09   110.46  3.000
 WS7  C07   C08  C09   110.33  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
 WS7  CONST_01  N01   C02  N03  C04     0.00   0.0  0
 WS7  CONST_02  C1A   N01  C02  N03     0.00   0.0  0
 WS7  CONST_03  C4A   C04  N03  C02     0.00   0.0  0
 WS7  CONST_04  C4A   C1A  N01  C02     0.00   0.0  0
 WS7  CONST_05  N10   C1A  N01  C02   180.00   0.0  0
 WS7  CONST_08  C02   N03  C04  O04   180.00   0.0  0
 WS7  CONST_09  N02   C02  N03  C04   180.00   0.0  0
 WS7  CONST_10  C1A   N01  C02  N02   180.00   0.0  0
 WS7  CONST_11  H03   N03  C02  N01   180.00   0.0  0
 WS7  CONST_12  H10   N10  C1A  N01     0.00   0.0  0
 WS7  CONST_13  H021  N02  C02  N03     0.00   0.0  0
 WS7  CONST_14  H022  N02  C02  N03   180.00   0.0  0
 WS7  Var_01    C9A   C5A  N05  C4A    -3.34  30.0  1
 WS7  Var_02    C07   C06  C5A  N05  -137.07  30.0  1
 WS7  Var_03    C07   C08  C09  C9A   -57.39  30.0  1
 WS7  Var_04    C06   C07  C08  C09    57.81  30.0  1
 WS7  Var_05    C08   C07  C06  C5A   -52.75  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
 WS7  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
 WS7  plan-1  O04   0.020
 WS7  plan-1  C04   0.020
 WS7  plan-1  N03   0.020
 WS7  plan-1  C02   0.020
 WS7  plan-1  N02   0.020
 WS7  plan-1  N01   0.020
 WS7  plan-1  C1A   0.020
 WS7  plan-1  C4A   0.020
 WS7  plan-1  N05   0.020
 WS7  plan-1  N10   0.020
 WS7  plan-1  C9A   0.020
 WS7  plan-1  H021  0.020
 WS7  plan-1  H022  0.020
 WS7  plan-1  H10   0.020
 WS7  plan-1  H03   0.020

