# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 22:27:57 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN=[N]=N)[C@@H](O)[C@H]3O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZAS  ZAS  (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]oxolane-3,4-diol  ligand  34  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZAS
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
 ZAS  N53   N  N     0  -0.327  16.3957   4.8378  10.6865
 ZAS  N52   N  N     1   0.541  16.7956   5.7216  11.3366
 ZAS  N51   N  N     0  -0.120  17.3526   6.5456  11.9202
 ZAS  C5'   C  CH2   0  -0.355  17.2095   6.8253  13.3621
 ZAS  C4'   C  CR15  0  -0.017  18.5998   6.8871  13.9745
 ZAS  O4'   O  O     0  -0.486  19.4102   7.7971  13.2485
 ZAS  C3'   C  CR15  0  -0.035  18.5335   7.3993  15.4129
 ZAS  O3'   O  OH1   0  -0.660  19.5895   6.8191  16.1247
 ZAS  C2'   C  CR15  0  -0.048  18.7655   8.9004  15.2007
 ZAS  O2'   O  OH1   0  -0.648  19.2968   9.5703  16.2999
 ZAS  C1'   C  CR15  0   0.213  19.7866   8.8796  14.0655
 ZAS  N9    N  NR5   0  -0.544  19.8283  10.0753  13.2757
 ZAS  C8    C  CR15  0   0.114  18.8121  10.6304  12.5412
 ZAS  N7    N  N     0  -0.445  19.1666  11.7015  11.9002
 ZAS  C5    C  CR56  0  -0.010  20.4898  11.8716  12.2210
 ZAS  C4    C  CR56  0   0.495  20.9234  10.8683  13.0711
 ZAS  N3    N  N     0  -0.457  22.1471  10.7261  13.5709
 ZAS  C2    C  CR16  0   0.049  22.9571  11.6862  13.1580
 ZAS  N1    N  N     0  -0.473  22.6845  12.7068  12.3503
 ZAS  C6    C  CR6   0   0.463  21.4482  12.8351  11.8545
 ZAS  N6    N  NH2   0  -0.815  21.1715  13.8591  11.0476
 ZAS  H53   H  H     0   0.498  15.5080   5.0056  10.1989
 ZAS  H5'   H  HCH2  0   0.335  16.6856   7.7808  13.4049
 ZAS  H5''  H  HCH2  0   0.337  16.5999   6.0534  13.8289
 ZAS  H4'   H  HCR5  0   0.303  19.0454   5.8897  13.9391
 ZAS  H3'   H  HCR5  0   0.270  17.5610   7.1942  15.8791
 ZAS  HO3'  H  HOH1  0   0.456  19.7620   7.3640  16.9019
 ZAS  H2'   H  HCR5  0   0.257  17.8316   9.3636  14.8563
 ZAS  HO8'  H  HOH1  0   0.473  18.5784   9.8402  16.8812
 ZAS  H1'   H  HCR5  0   0.272  20.7954   8.7420  14.4684
 ZAS  H8    H  HCR5  0   0.295  17.8248  10.1942  12.5112
 ZAS  H2    H  HCR6  0   0.254  23.9775  11.6397  13.5231
 ZAS  H61   H  HNH2  0   0.405  21.8973  14.4997  10.7767
 ZAS  H62   H  HNH2  0   0.412  20.2678  13.9542  10.6187

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
 ZAS  N53  N52   double    1.168  0.020  1.168
 ZAS  N6   C6    single    1.333  0.020  1.333
 ZAS  N52  N51   double    1.153  0.020  1.153
 ZAS  C6   N1    aromatic  1.338  0.020  1.338
 ZAS  C6   C5    aromatic  1.408  0.020  1.408
 ZAS  N1   C2    aromatic  1.330  0.020  1.330
 ZAS  N51  C5'   single    1.476  0.020  1.476
 ZAS  N7   C5    aromatic  1.372  0.020  1.372
 ZAS  N7   C8    aromatic  1.298  0.020  1.298
 ZAS  C5   C4    aromatic  1.385  0.020  1.385
 ZAS  C8   N9    aromatic  1.371  0.020  1.371
 ZAS  C2   N3    aromatic  1.322  0.020  1.322
 ZAS  C4   N3    aromatic  1.329  0.020  1.329
 ZAS  C4   N9    aromatic  1.367  0.020  1.367
 ZAS  O4'  C4'   single    1.418  0.020  1.418
 ZAS  O4'  C1'   single    1.407  0.020  1.407
 ZAS  N9   C1'   single    1.434  0.020  1.434
 ZAS  C5'  C4'   single    1.520  0.020  1.520
 ZAS  C4'  C3'   single    1.528  0.020  1.528
 ZAS  C1'  C2'   single    1.527  0.020  1.527
 ZAS  C2'  C3'   single    1.534  0.020  1.534
 ZAS  C2'  O2'   single    1.393  0.020  1.393
 ZAS  C3'  O3'   single    1.399  0.020  1.399
 ZAS  N53  H53   single    0.890  0.020  1.040
 ZAS  C5'  H5'   single    0.970  0.020  1.090
 ZAS  C5'  H5''  single    0.970  0.020  1.090
 ZAS  C4'  H4'   single    0.970  0.020  1.090
 ZAS  C3'  H3'   single    0.970  0.020  1.090
 ZAS  O3'  HO3'  single    0.850  0.020  0.980
 ZAS  C2'  H2'   single    0.970  0.020  1.090
 ZAS  O2'  HO8'  single    0.850  0.020  0.980
 ZAS  C1'  H1'   single    0.970  0.020  1.090
 ZAS  C8   H8    single    0.930  0.020  1.080
 ZAS  C2   H2    single    0.930  0.020  1.080
 ZAS  N6   H61   single    0.860  0.020  1.020
 ZAS  N6   H62   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
 ZAS  H53   N53  N52  115.90  3.000
 ZAS  N51   N52  N53  171.09  3.000
 ZAS  C5'   N51  N52  125.67  3.000
 ZAS  H5''  C5'  H5'  109.60  3.000
 ZAS  H5''  C5'  C4'  111.60  3.000
 ZAS  H5'   C5'  C4'  112.82  3.000
 ZAS  H5''  C5'  N51  109.80  3.000
 ZAS  H5'   C5'  N51  104.54  3.000
 ZAS  C4'   C5'  N51  108.22  3.000
 ZAS  H4'   C4'  C3'  110.73  3.000
 ZAS  H4'   C4'  O4'  109.63  3.000
 ZAS  C3'   C4'  O4'  106.95  3.000
 ZAS  H4'   C4'  C5'  108.82  3.000
 ZAS  C3'   C4'  C5'  110.67  3.000
 ZAS  O4'   C4'  C5'  110.02  3.000
 ZAS  C1'   O4'  C4'  110.43  3.000
 ZAS  H3'   C3'  C2'  112.06  3.000
 ZAS  H3'   C3'  O3'  112.03  3.000
 ZAS  C2'   C3'  O3'  111.22  3.000
 ZAS  H3'   C3'  C4'  112.06  3.000
 ZAS  O3'   C3'  C4'  107.88  3.000
 ZAS  C2'   C3'  C4'  101.02  3.000
 ZAS  HO3'  O3'  C3'  108.09  3.000
 ZAS  H2'   C2'  C1'  109.96  3.000
 ZAS  H2'   C2'  O2'  111.66  3.000
 ZAS  C1'   C2'  O2'  109.77  3.000
 ZAS  H2'   C2'  C3'  109.13  3.000
 ZAS  O2'   C2'  C3'  114.79  3.000
 ZAS  C1'   C2'  C3'  101.00  3.000
 ZAS  HO8'  O2'  C2'  109.07  3.000
 ZAS  H1'   C1'  N9   106.30  3.000
 ZAS  H1'   C1'  C2'  110.14  3.000
 ZAS  N9    C1'  C2'  114.69  3.000
 ZAS  H1'   C1'  O4'  111.31  3.000
 ZAS  C2'   C1'  O4'  105.26  3.000
 ZAS  N9    C1'  O4'  109.24  3.000
 ZAS  C4    N9   C8   106.17  3.000
 ZAS  C4    N9   C1'  126.12  3.000
 ZAS  C8    N9   C1'  127.67  3.000
 ZAS  H8    C8   N7   124.71  3.000
 ZAS  H8    C8   N9   121.94  3.000
 ZAS  N7    C8   N9   113.35  3.000
 ZAS  C5    N7   C8   104.49  3.000
 ZAS  C6    C5   C4   116.27  3.000
 ZAS  C4    C5   N7   110.84  3.000
 ZAS  C6    C5   N7   132.89  3.000
 ZAS  N3    C4   C5   126.62  3.000
 ZAS  N3    C4   N9   128.23  3.000
 ZAS  C5    C4   N9   105.15  3.000
 ZAS  C2    N3   C4   111.64  3.000
 ZAS  H2    C2   N1   115.48  3.000
 ZAS  H2    C2   N3   116.10  3.000
 ZAS  N1    C2   N3   128.42  3.000
 ZAS  C6    N1   C2   119.21  3.000
 ZAS  N6    C6   N1   119.32  3.000
 ZAS  N1    C6   C5   117.84  3.000
 ZAS  N6    C6   C5   122.84  3.000
 ZAS  H62   N6   H61  118.29  3.000
 ZAS  H62   N6   C6   121.19  3.000
 ZAS  H61   N6   C6   120.19  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
 ZAS  CONST_01  C5   N7   C8   N9     0.00   0.0  0
 ZAS  CONST_02  C6   C5   C4   N9   180.00   0.0  0
 ZAS  CONST_03  N7   C5   C4   N9     0.00   0.0  0
 ZAS  CONST_04  C2   N3   C4   N9   180.00   0.0  0
 ZAS  CONST_05  C6   C5   N7   C8   180.00   0.0  0
 ZAS  CONST_06  C4   C5   N7   C8     0.00   0.0  0
 ZAS  CONST_07  C5   C4   N9   C8     0.00   0.0  0
 ZAS  CONST_08  N3   C4   N9   C8   180.00   0.0  0
 ZAS  CONST_09  N1   C6   C5   N7   180.00   0.0  0
 ZAS  CONST_10  N3   C4   C5   N7   180.00   0.0  0
 ZAS  CONST_11  C4   N9   C8   N7     0.00   0.0  0
 ZAS  CONST_12  C2   N1   C6   C5     0.00   0.0  0
 ZAS  CONST_13  C2   N3   C4   C5     0.00   0.0  0
 ZAS  CONST_14  N1   C6   C5   C4     0.00   0.0  0
 ZAS  CONST_15  N1   C2   N3   C4     0.00   0.0  0
 ZAS  CONST_16  C6   N1   C2   N3     0.00   0.0  0
 ZAS  CONST_17  C6   C5   C4   N3     0.00   0.0  0
 ZAS  CONST_18  N7   C8   N9   C1'  180.00   0.0  0
 ZAS  CONST_19  C5   C4   N9   C1'  180.00   0.0  0
 ZAS  CONST_20  N3   C4   N9   C1'    0.00   0.0  0
 ZAS  CONST_21  N6   C6   C5   N7     0.00   0.0  0
 ZAS  CONST_22  N6   C6   C5   C4   180.00   0.0  0
 ZAS  CONST_23  N6   C6   N1   C2   180.00   0.0  0
 ZAS  CONST_24  H8   C8   N9   C1'    0.00   0.0  0
 ZAS  CONST_25  H2   C2   N3   C4   180.00   0.0  0
 ZAS  CONST_26  H61  N6   C6   C5   180.00   0.0  0
 ZAS  CONST_27  H62  N6   C6   C5     0.00   0.0  0
 ZAS  Var_01    C4'  C5'  N51  N52  129.64  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
 ZAS  chir_01  C4'  O4'  C5'  C3'  positiv
 ZAS  chir_02  C3'  O3'  C4'  C2'  positiv
 ZAS  chir_03  C2'  O2'  C3'  C1'  positiv
 ZAS  chir_04  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
 ZAS  plan-1  C1'  0.020
 ZAS  plan-1  N9   0.020
 ZAS  plan-1  C8   0.020
 ZAS  plan-1  N7   0.020
 ZAS  plan-1  C5   0.020
 ZAS  plan-1  C4   0.020
 ZAS  plan-1  N3   0.020
 ZAS  plan-1  C2   0.020
 ZAS  plan-1  N1   0.020
 ZAS  plan-1  C6   0.020
 ZAS  plan-1  N6   0.020
 ZAS  plan-1  H8   0.020
 ZAS  plan-1  H2   0.020
 ZAS  plan-2  C6   0.020
 ZAS  plan-2  N6   0.020
 ZAS  plan-2  H61  0.020
 ZAS  plan-2  H62  0.020
 ZAS  plan-3  N53  0.020
 ZAS  plan-3  N52  0.020
 ZAS  plan-3  N51  0.020
 ZAS  plan-3  C5'  0.020
 ZAS  plan-3  H53  0.020

