# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 20:49:08 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/O)=C(O)\C1=NC2=C(NC1)N=C(N)NC2=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
 ZSP  ZSP  2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one  ligand  28  17  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZSP
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
 ZSP  O17  O  O     0  -0.496  -1.4955   2.4971  -0.6927
 ZSP  C16  C  CR6   0   0.481  -1.7875   1.3391  -0.4204
 ZSP  C08  C  CR6   0  -0.117  -0.9074   0.2344  -0.2580
 ZSP  N07  N  N     0  -0.395   0.4571   0.4451  -0.2768
 ZSP  C06  C  C     0   0.118   1.2463  -0.5606  -0.2404
 ZSP  C04  C  C     0   0.189   2.6921  -0.3892  -0.1581
 ZSP  C02  C  C     0   0.239   3.3359   0.6244   0.4515
 ZSP  O03  O  OH1   0  -0.639   4.6943   0.6170   0.3449
 ZSP  C01  C  CH3   0  -0.757   2.7325   1.7311   1.2437
 ZSP  O05  O  OH1   0  -0.654   3.3760  -1.4029  -0.7758
 ZSP  C11  C  CH2   0  -0.310   0.7240  -1.9831  -0.3451
 ZSP  N10  N  NH1   0  -0.652  -0.5950  -2.0297   0.2455
 ZSP  C09  C  CR6   0   0.508  -1.4486  -1.0091   0.0748
 ZSP  N12  N  N     0  -0.525  -2.7541  -1.2452   0.2900
 ZSP  C13  C  CR6   0   0.698  -3.5673  -0.2285   0.1262
 ZSP  N14  N  NH2   0  -0.826  -4.8753  -0.3931   0.3326
 ZSP  N15  N  NR16  0  -0.716  -3.1350   1.0010  -0.2388
 ZSP  H1   H  HOH1  0   0.477   5.0822   1.2259   0.9820
 ZSP  H2   H  HCH3  0   0.264   1.6928   1.5398   1.4860
 ZSP  H3   H  HCH3  0   0.240   3.2869   1.8676   2.1772
 ZSP  H4   H  HCH3  0   0.252   2.7741   2.6789   0.7014
 ZSP  H5   H  HOH1  0   0.462   4.2859  -1.4253  -0.4578
 ZSP  H6   H  HCH2  0   0.247   0.7054  -2.2936  -1.3995
 ZSP  H7   H  HNH2  0   0.414  -5.2225  -1.3158   0.5281
 ZSP  H8   H  HNH2  0   0.418  -5.5463   0.3238   0.1183
 ZSP  H9   H  HNR6  0   0.418  -3.8050   1.7502  -0.3524
 ZSP  H10  H  HCH2  0   0.265   1.3660  -2.6849   0.1840
 ZSP  H11  H  HNH1  0   0.397  -0.9856  -2.9328   0.4632

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
 ZSP  N14  C13  single  1.334  0.020  1.334
 ZSP  C13  N12  double  1.312  0.020  1.312
 ZSP  C13  N15  single  1.353  0.020  1.353
 ZSP  N12  C09  single  1.344  0.020  1.344
 ZSP  N15  C16  single  1.401  0.020  1.401
 ZSP  C09  N10  single  1.341  0.020  1.341
 ZSP  C09  C08  double  1.396  0.020  1.396
 ZSP  N10  C11  single  1.446  0.020  1.446
 ZSP  C16  C08  single  1.422  0.020  1.422
 ZSP  C16  O17  double  1.225  0.020  1.225
 ZSP  C08  N07  single  1.381  0.020  1.381
 ZSP  C11  C06  single  1.519  0.020  1.519
 ZSP  N07  C06  double  1.279  0.020  1.279
 ZSP  C06  C04  single  1.458  0.020  1.458
 ZSP  C01  C02  single  1.489  0.020  1.489
 ZSP  C02  C04  double  1.347  0.020  1.347
 ZSP  C02  O03  single  1.363  0.020  1.363
 ZSP  C04  O05  single  1.370  0.020  1.370
 ZSP  O03  H1   single  0.850  0.020  0.980
 ZSP  C01  H2   single  0.970  0.020  1.090
 ZSP  C01  H3   single  0.970  0.020  1.090
 ZSP  C01  H4   single  0.970  0.020  1.090
 ZSP  O05  H5   single  0.850  0.020  0.980
 ZSP  C11  H6   single  0.970  0.020  1.090
 ZSP  N14  H7   single  0.860  0.020  1.020
 ZSP  N14  H8   single  0.860  0.020  1.020
 ZSP  N15  H9   single  0.860  0.020  1.020
 ZSP  C11  H10  single  0.970  0.020  1.090
 ZSP  N10  H11  single  0.890  0.020  1.040

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
 ZSP  N15  C16  C08  113.15  3.000
 ZSP  C08  C16  O17  127.76  3.000
 ZSP  N15  C16  O17  119.09  3.000
 ZSP  C09  C08  N07  121.47  3.000
 ZSP  N07  C08  C16  119.45  3.000
 ZSP  C09  C08  C16  118.64  3.000
 ZSP  C06  N07  C08  119.31  3.000
 ZSP  C11  C06  C04  117.05  3.000
 ZSP  C04  C06  N07  121.40  3.000
 ZSP  C11  C06  N07  121.48  3.000
 ZSP  O05  C04  C02  121.49  3.000
 ZSP  O05  C04  C06  112.49  3.000
 ZSP  C02  C04  C06  126.01  3.000
 ZSP  C01  C02  O03  116.72  3.000
 ZSP  O03  C02  C04  115.92  3.000
 ZSP  C01  C02  C04  127.35  3.000
 ZSP  H1   O03  C02  110.27  3.000
 ZSP  H4   C01  H3   107.21  3.000
 ZSP  H4   C01  H2   107.48  3.000
 ZSP  H3   C01  H2   108.49  3.000
 ZSP  H4   C01  C02  111.42  3.000
 ZSP  H3   C01  C02  109.96  3.000
 ZSP  H2   C01  C02  112.10  3.000
 ZSP  H5   O05  C04  109.85  3.000
 ZSP  H10  C11  H6   107.10  3.000
 ZSP  H10  C11  N10  108.59  3.000
 ZSP  H6   C11  N10  111.55  3.000
 ZSP  H10  C11  C06  111.56  3.000
 ZSP  H6   C11  C06  109.66  3.000
 ZSP  N10  C11  C06  108.40  3.000
 ZSP  H11  N10  C09  117.57  3.000
 ZSP  H11  N10  C11  118.08  3.000
 ZSP  C09  N10  C11  120.26  3.000
 ZSP  N12  C09  N10  117.64  3.000
 ZSP  N10  C09  C08  117.47  3.000
 ZSP  N12  C09  C08  124.83  3.000
 ZSP  C13  N12  C09  116.48  3.000
 ZSP  N15  C13  N14  117.83  3.000
 ZSP  N15  C13  N12  122.65  3.000
 ZSP  N14  C13  N12  119.51  3.000
 ZSP  H8   N14  H7   117.76  3.000
 ZSP  H8   N14  C13  122.24  3.000
 ZSP  H7   N14  C13  118.81  3.000
 ZSP  H9   N15  C13  119.44  3.000
 ZSP  H9   N15  C16  116.34  3.000
 ZSP  C13  N15  C16  124.15  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
 ZSP  CONST_01  N12  C13  N15  C16    0.00   0.0  0
 ZSP  CONST_02  C13  N12  C09  C08    0.00   0.0  0
 ZSP  CONST_04  C13  N15  C16  C08    0.00   0.0  0
 ZSP  CONST_06  C13  N12  C09  N10  180.00   0.0  0
 ZSP  CONST_07  N15  C13  N12  C09    0.00   0.0  0
 ZSP  CONST_08  C13  N15  C16  O17  180.00   0.0  0
 ZSP  CONST_09  N14  C13  N15  C16  180.00   0.0  0
 ZSP  CONST_10  N14  C13  N12  C09  180.00   0.0  0
 ZSP  CONST_11  H11  N10  C09  C08  180.00   0.0  0
 ZSP  CONST_12  H9   N15  C16  C08  180.00   0.0  0
 ZSP  CONST_13  H7   N14  C13  N12    0.00   0.0  0
 ZSP  CONST_14  H8   N14  C13  N12  180.00   0.0  0
 ZSP  CONST_15  C01  C02  C04  C06    0.00   0.0  0
 ZSP  CONST_16  O03  C02  C04  C06  180.00   0.0  0
 ZSP  CONST_17  O05  C04  C02  O03    0.00   0.0  0
 ZSP  CONST_18  O05  C04  C02  C01  180.00   0.0  0
 ZSP  Var_01    C11  C06  N07  C08    7.45  30.0  1
 ZSP  Var_02    N10  C11  C06  N07  -31.38  30.0  1
 ZSP  Var_03    C09  N10  C11  C06   38.20  30.0  1
 ZSP  Var_04    C09  C08  N07  C06   13.42  30.0  1
 ZSP  Var_05    C02  C04  C06  N07   31.23  30.0  2
 ZSP  Var_06    H2   C01  C02  C04   12.81  30.0  3

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
 ZSP  plan-1  O17  0.020
 ZSP  plan-1  C16  0.020
 ZSP  plan-1  C08  0.020
 ZSP  plan-1  N07  0.020
 ZSP  plan-1  C11  0.020
 ZSP  plan-1  N10  0.020
 ZSP  plan-1  C09  0.020
 ZSP  plan-1  N12  0.020
 ZSP  plan-1  C13  0.020
 ZSP  plan-1  N14  0.020
 ZSP  plan-1  N15  0.020
 ZSP  plan-1  H7   0.020
 ZSP  plan-1  H8   0.020
 ZSP  plan-1  H9   0.020
 ZSP  plan-1  H11  0.020
 ZSP  plan-2  C06  0.020
 ZSP  plan-2  C04  0.020
 ZSP  plan-2  C02  0.020
 ZSP  plan-2  O03  0.020
 ZSP  plan-2  C01  0.020
 ZSP  plan-2  O05  0.020

