# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 17:12:11 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cc2CN(CCn2n1)c3cc(N)ncn3)Cc4c(C)onc4C
#
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
 ZSD  ZSD  "6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine"
  ligand  51  27  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZSD
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
 ZSD  N1   N  NR6   0  -0.492  25.1614   2.5027  60.9212
 ZSD  C7   C  C     0  -0.272  25.6153   0.1054  61.0243
 ZSD  C8   C  CR6   0   0.559  25.7755   3.0934  59.8514
 ZSD  N2   N  N     0  -0.331  24.2120  -0.0329  60.6933
 ZSD  C9   C  CR16  0  -0.495  27.1316   2.9322  59.5789
 ZSD  C5   C  C     0  -0.377  23.7176   2.3750  60.9697
 ZSD  C6   C  C     0  -0.386  25.8125   1.4614  61.6880
 ZSD  N3   N  N     0  -0.303  23.6863  -1.2109  60.3697
 ZSD  C4   C  CR56  0   0.431  23.3168   0.9721  60.6319
 ZSD  C3   C  CR15  0  -0.591  22.1213   0.4000  60.2599
 ZSD  C2   C  CR5   0   0.288  22.4106  -0.9704  60.1084
 ZSD  N    N  NT    0  -0.389  21.1409  -2.1219  58.2791
 ZSD  C    C  CH3   0  -0.521  22.2879  -2.2831  57.4123
 ZSD  O    O  O     0  -0.352  18.7958  -1.3842  54.5438
 ZSD  C10  C  CR6   0   0.502  27.6536   3.6324  58.4866
 ZSD  C11  C  CR16  0   0.059  25.6116   4.4858  58.0725
 ZSD  C12  C  CH2   0  -0.398  20.2804  -1.0269  57.8670
 ZSD  C13  C  CR5   0  -0.148  19.5552  -1.3472  56.6056
 ZSD  C14  C  CR5   0   0.253  18.5781  -2.3684  56.4250
 ZSD  C15  C  CH3   0  -0.734  18.0815  -3.3291  57.4440
 ZSD  C16  C  CR5   0   0.406  19.6438  -0.7742  55.3800
 ZSD  C17  C  CH3   0  -0.750  20.4635   0.3318  54.8347
 ZSD  N5   N  N     0  -0.477  26.8804   4.4215  57.7209
 ZSD  N6   N  N     0  -0.494  25.0101   3.8822  59.0772
 ZSD  N7   N  N     0  -0.186  18.1335  -2.3818  55.2034
 ZSD  H11  H  H     0   0.262  26.2180   0.0224  60.1173
 ZSD  H10  H  H     0   0.272  25.9038  -0.6988  61.7005
 ZSD  H12  H  HCR6  0   0.269  27.7798   2.2940  60.1609
 ZSD  H4   H  HCH2  0   0.251  20.5660  -2.0283  60.2646
 ZSD  H3   H  HCH2  0   0.249  21.9682  -3.0330  59.9454
 ZSD  H7   H  H     0   0.293  23.2569   3.0791  60.2832
 ZSD  H6   H  H     0   0.276  23.3725   2.6278  61.9770
 ZSD  H9   H  H     0   0.286  26.8711   1.6648  61.8279
 ZSD  H8   H  H     0   0.286  25.3664   1.4547  62.6851
 ZSD  H5   H  HCR5  0   0.259  21.1750   0.8975  60.1225
 ZSD  H14  H  HNH2  0   0.393  29.3103   4.1021  57.3986
 ZSD  H13  H  HNH2  0   0.402  29.6047   3.0376  58.7180
 ZSD  H1   H  HCH3  0   0.238  21.9585  -2.4677  56.3894
 ZSD  H    H  HCH3  0   0.197  22.9549  -1.4092  57.3960
 ZSD  H2   H  HCH3  0   0.233  22.8734  -3.1464  57.7307
 ZSD  H15  H  HCR6  0   0.245  24.9796   5.1185  57.4554
 ZSD  H16  H  HCH2  0   0.252  19.5472  -0.8600  58.6621
 ZSD  H17  H  HCH2  0   0.225  20.8268  -0.0787  57.7503
 ZSD  H20  H  HCH3  0   0.254  17.2709  -3.9390  57.0509
 ZSD  H19  H  HCH3  0   0.255  18.8877  -3.9841  57.7720
 ZSD  H18  H  HCH3  0   0.253  17.7202  -2.7979  58.3253
 ZSD  H21  H  HCH3  0   0.266  19.8398   1.1569  54.4881
 ZSD  H23  H  HCH3  0   0.263  21.1354   0.7156  55.5991
 ZSD  H22  H  HCH3  0   0.266  21.0670  -0.0040  53.9905
 ZSD  C1   C  CH2   0  -0.411  21.4941  -2.0822  59.6889
 ZSD  N4   N  NH2   0  -0.833  28.9468   3.5300  58.1404

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
 ZSD  C    N    single    1.447  0.020  1.447
 ZSD  N    C1   single    1.454  0.020  1.454
 ZSD  C1   C2   single    1.501  0.020  1.501
 ZSD  C2   C3   aromatic  1.409  0.020  1.409
 ZSD  C3   C4   aromatic  1.377  0.020  1.377
 ZSD  C4   C5   single    1.498  0.020  1.498
 ZSD  C5   N1   single    1.450  0.020  1.450
 ZSD  C6   N1   single    1.448  0.020  1.448
 ZSD  C7   C6   single    1.523  0.020  1.523
 ZSD  N2   C7   single    1.448  0.020  1.448
 ZSD  C4   N2   aromatic  1.347  0.020  1.347
 ZSD  N3   N2   aromatic  1.330  0.020  1.330
 ZSD  C2   N3   aromatic  1.324  0.020  1.324
 ZSD  N1   C8   single    1.368  0.020  1.368
 ZSD  C8   C9   aromatic  1.393  0.020  1.393
 ZSD  C9   C10  aromatic  1.399  0.020  1.399
 ZSD  C10  N4   single    1.343  0.020  1.343
 ZSD  N5   C10  aromatic  1.344  0.020  1.344
 ZSD  C11  N5   aromatic  1.318  0.020  1.318
 ZSD  N6   C11  aromatic  1.317  0.020  1.317
 ZSD  C8   N6   aromatic  1.344  0.020  1.344
 ZSD  C12  N    single    1.452  0.020  1.452
 ZSD  C13  C12  single    1.490  0.020  1.490
 ZSD  C13  C14  aromatic  1.425  0.020  1.425
 ZSD  C15  C14  single    1.486  0.020  1.486
 ZSD  C14  N7   aromatic  1.300  0.020  1.300
 ZSD  N7   O    aromatic  1.367  0.020  1.367
 ZSD  O    C16  aromatic  1.338  0.020  1.338
 ZSD  C16  C13  aromatic  1.356  0.020  1.356
 ZSD  C17  C16  single    1.481  0.020  1.481
 ZSD  C7   H11  single    0.970  0.020  1.090
 ZSD  C7   H10  single    0.970  0.020  1.090
 ZSD  C9   H12  single    0.930  0.020  1.080
 ZSD  C1   H4   single    0.970  0.020  1.090
 ZSD  C1   H3   single    0.970  0.020  1.090
 ZSD  C5   H7   single    0.970  0.020  1.090
 ZSD  C5   H6   single    0.970  0.020  1.090
 ZSD  C6   H9   single    0.970  0.020  1.090
 ZSD  C6   H8   single    0.970  0.020  1.090
 ZSD  C3   H5   single    0.930  0.020  1.080
 ZSD  N4   H14  single    0.860  0.020  1.020
 ZSD  N4   H13  single    0.860  0.020  1.020
 ZSD  C    H1   single    0.970  0.020  1.090
 ZSD  C    H    single    0.970  0.020  1.090
 ZSD  C    H2   single    0.970  0.020  1.090
 ZSD  C11  H15  single    0.930  0.020  1.080
 ZSD  C12  H16  single    0.970  0.020  1.090
 ZSD  C12  H17  single    0.970  0.020  1.090
 ZSD  C15  H20  single    0.970  0.020  1.090
 ZSD  C15  H19  single    0.970  0.020  1.090
 ZSD  C15  H18  single    0.970  0.020  1.090
 ZSD  C17  H21  single    0.970  0.020  1.090
 ZSD  C17  H23  single    0.970  0.020  1.090
 ZSD  C17  H22  single    0.970  0.020  1.090

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
 ZSD  C6   N1   C5   111.51  3.000
 ZSD  C6   N1   C8   121.53  3.000
 ZSD  C5   N1   C8   120.74  3.000
 ZSD  H10  C7   H11  108.25  3.000
 ZSD  H10  C7   C6   110.64  3.000
 ZSD  H11  C7   C6   110.99  3.000
 ZSD  H10  C7   N2   109.14  3.000
 ZSD  H11  C7   N2   109.73  3.000
 ZSD  C6   C7   N2   108.07  3.000
 ZSD  N6   C8   C9   120.64  3.000
 ZSD  N6   C8   N1   116.63  3.000
 ZSD  C9   C8   N1   122.71  3.000
 ZSD  C4   N2   N3   112.77  3.000
 ZSD  N3   N2   C7   121.55  3.000
 ZSD  C4   N2   C7   125.65  3.000
 ZSD  H12  C9   C10  119.53  3.000
 ZSD  H12  C9   C8   123.19  3.000
 ZSD  C10  C9   C8   117.28  3.000
 ZSD  H6   C5   H7   107.36  3.000
 ZSD  H6   C5   C4   109.85  3.000
 ZSD  H7   C5   C4   110.57  3.000
 ZSD  H6   C5   N1   108.92  3.000
 ZSD  H7   C5   N1   110.13  3.000
 ZSD  C4   C5   N1   109.96  3.000
 ZSD  H8   C6   H9   106.34  3.000
 ZSD  H8   C6   C7   109.85  3.000
 ZSD  H9   C6   C7   110.42  3.000
 ZSD  H8   C6   N1   107.71  3.000
 ZSD  H9   C6   N1   111.81  3.000
 ZSD  C7   C6   N1   110.57  3.000
 ZSD  C2   N3   N2   105.55  3.000
 ZSD  C3   C4   C5   133.05  3.000
 ZSD  C5   C4   N2   120.71  3.000
 ZSD  C3   C4   N2   106.22  3.000
 ZSD  H5   C3   C2   127.99  3.000
 ZSD  H5   C3   C4   127.23  3.000
 ZSD  C2   C3   C4   104.78  3.000
 ZSD  C3   C2   N3   110.69  3.000
 ZSD  N3   C2   C1   120.59  3.000
 ZSD  C3   C2   C1   128.71  3.000
 ZSD  C12  N    C    112.57  3.000
 ZSD  C12  N    C1   113.49  3.000
 ZSD  C    N    C1   113.04  3.000
 ZSD  H2   C    H    107.93  3.000
 ZSD  H2   C    H1   107.58  3.000
 ZSD  H    C    H1   107.70  3.000
 ZSD  H2   C    N    109.81  3.000
 ZSD  H    C    N    113.66  3.000
 ZSD  H1   C    N    109.96  3.000
 ZSD  N7   O    C16  109.76  3.000
 ZSD  N5   C10  N4   116.87  3.000
 ZSD  N5   C10  C9   121.61  3.000
 ZSD  N4   C10  C9   121.51  3.000
 ZSD  H15  C11  N6   115.75  3.000
 ZSD  H15  C11  N5   115.90  3.000
 ZSD  N6   C11  N5   128.35  3.000
 ZSD  H17  C12  H16  106.15  3.000
 ZSD  H17  C12  C13  109.70  3.000
 ZSD  H16  C12  C13  108.77  3.000
 ZSD  H17  C12  N    112.68  3.000
 ZSD  H16  C12  N    107.81  3.000
 ZSD  C13  C12  N    111.51  3.000
 ZSD  C16  C13  C14  103.48  3.000
 ZSD  C16  C13  C12  129.99  3.000
 ZSD  C14  C13  C12  126.52  3.000
 ZSD  N7   C14  C15  121.56  3.000
 ZSD  N7   C14  C13  111.16  3.000
 ZSD  C15  C14  C13  127.28  3.000
 ZSD  H18  C15  H19  107.15  3.000
 ZSD  H18  C15  H20  108.56  3.000
 ZSD  H19  C15  H20  108.85  3.000
 ZSD  H18  C15  C14  110.49  3.000
 ZSD  H19  C15  C14  110.36  3.000
 ZSD  H20  C15  C14  111.32  3.000
 ZSD  C17  C16  C13  133.22  3.000
 ZSD  C17  C16  O    117.46  3.000
 ZSD  C13  C16  O    109.32  3.000
 ZSD  H22  C17  H23  108.10  3.000
 ZSD  H22  C17  H21  107.66  3.000
 ZSD  H23  C17  H21  108.03  3.000
 ZSD  H22  C17  C16  111.19  3.000
 ZSD  H23  C17  C16  110.29  3.000
 ZSD  H21  C17  C16  111.44  3.000
 ZSD  C11  N5   C10  115.49  3.000
 ZSD  C11  N6   C8   116.62  3.000
 ZSD  C14  N7   O    106.27  3.000
 ZSD  H3   C1   H4   106.71  3.000
 ZSD  H3   C1   N    108.01  3.000
 ZSD  H4   C1   N    107.80  3.000
 ZSD  H3   C1   C2   108.30  3.000
 ZSD  H4   C1   C2   109.55  3.000
 ZSD  N    C1   C2   116.08  3.000
 ZSD  H13  N4   H14  117.82  3.000
 ZSD  H13  N4   C10  121.33  3.000
 ZSD  H14  N4   C10  119.69  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
 ZSD  CONST_02  N5   C10  C9   C8      0.00   0.0  0
 ZSD  CONST_03  N5   C11  N6   C8      0.00   0.0  0
 ZSD  CONST_04  C2   C3   C4   N2      0.00   0.0  0
 ZSD  CONST_05  C3   C2   N3   N2      0.00   0.0  0
 ZSD  CONST_06  C11  N6   C8   C9      0.00   0.0  0
 ZSD  CONST_07  C11  N5   C10  C9      0.00   0.0  0
 ZSD  CONST_08  C3   C4   N2   N3      0.00   0.0  0
 ZSD  CONST_09  C4   C3   C2   N3      0.00   0.0  0
 ZSD  CONST_10  C2   N3   N2   C4      0.00   0.0  0
 ZSD  CONST_11  C13  C14  N7   O       0.00   0.0  0
 ZSD  CONST_12  C14  C13  C16  O       0.00   0.0  0
 ZSD  CONST_13  N6   C8   C9   C10     0.00   0.0  0
 ZSD  CONST_14  N6   C11  N5   C10     0.00   0.0  0
 ZSD  CONST_15  N7   O    C16  C13     0.00   0.0  0
 ZSD  CONST_16  C16  O    N7   C14     0.00   0.0  0
 ZSD  CONST_17  N7   C14  C13  C16     0.00   0.0  0
 ZSD  CONST_18  C10  C9   C8   N1    180.00   0.0  0
 ZSD  CONST_19  C11  N6   C8   N1    180.00   0.0  0
 ZSD  CONST_20  N4   C10  C9   C8    180.00   0.0  0
 ZSD  CONST_21  C1   C2   N3   N2    180.00   0.0  0
 ZSD  CONST_22  C4   C3   C2   C1    180.00   0.0  0
 ZSD  CONST_23  C11  N5   C10  N4    180.00   0.0  0
 ZSD  CONST_24  C15  C14  N7   O     180.00   0.0  0
 ZSD  CONST_25  C12  C13  C16  O     180.00   0.0  0
 ZSD  CONST_26  N7   C14  C13  C12   180.00   0.0  0
 ZSD  CONST_27  C17  C16  C13  C14   180.00   0.0  0
 ZSD  CONST_28  C16  C13  C14  C15   180.00   0.0  0
 ZSD  CONST_29  N7   O    C16  C17   180.00   0.0  0
 ZSD  CONST_30  H12  C9   C8   N1      0.00   0.0  0
 ZSD  CONST_31  H15  C11  N6   C8    180.00   0.0  0
 ZSD  CONST_32  H5   C3   C4   N2    180.00   0.0  0
 ZSD  CONST_33  H5   C3   C4   C5      0.00   0.0  0
 ZSD  CONST_34  H5   C3   C2   N3    180.00   0.0  0
 ZSD  CONST_35  H15  C11  N5   C10   180.00   0.0  0
 ZSD  CONST_36  H12  C9   C10  N5    180.00   0.0  0
 ZSD  CONST_37  H12  C9   C8   N6    180.00   0.0  0
 ZSD  CONST_38  H14  N4   C10  C9    180.00   0.0  0
 ZSD  CONST_39  H13  N4   C10  C9      0.00   0.0  0
 ZSD  CONST_40  H14  N4   C10  N5      0.00   0.0  0
 ZSD  CONST_41  H13  N4   C10  N5    180.00   0.0  0
 ZSD  Var_01    C3   C4   C5   N1   -163.68  30.0  1
 ZSD  Var_02    N2   C4   C5   N1     17.99  30.0  1
 ZSD  Var_03    N2   C7   C6   N1    -47.87  30.0  1
 ZSD  Var_04    C5   N1   C6   C7     68.32  30.0  1
 ZSD  Var_05    C8   N1   C6   C7    -84.11  30.0  1
 ZSD  Var_06    C5   N1   C8   C9   -162.47  30.0  2
 ZSD  Var_07    C6   N1   C8   C9    -12.54  30.0  2
 ZSD  Var_08    N6   C8   N1   C5     19.33  30.0  2
 ZSD  Var_09    C4   C5   N1   C6    -50.26  30.0  1
 ZSD  Var_10    N6   C8   N1   C6    169.26  30.0  2
 ZSD  Var_11    C4   N2   C7   C6     16.87  30.0  1
 ZSD  Var_12    N3   N2   C7   C6   -165.35  30.0  1
 ZSD  Var_13    H11  C7   C6   N1     72.50  30.0  1
 ZSD  Var_14    H10  C7   C6   N1   -167.31  30.0  1
 ZSD  Var_15    H7   C5   N1   C8    -19.66  30.0  1
 ZSD  Var_16    H6   C5   N1   C8   -137.15  30.0  1
 ZSD  Var_17    H9   C6   N1   C8     39.37  30.0  1
 ZSD  Var_18    H8   C6   N1   C8    155.86  30.0  1
 ZSD  Var_19    H9   C6   C7   N2   -172.15  30.0  1
 ZSD  Var_20    H8   C6   C7   N2     70.88  30.0  1
 ZSD  Var_21    H7   C5   C4   N2    139.82  30.0  1
 ZSD  Var_22    H6   C5   C4   N2   -101.87  30.0  1
 ZSD  Var_23    H9   C6   N1   C5   -168.20  30.0  1
 ZSD  Var_24    H8   C6   N1   C5    -51.71  30.0  1
 ZSD  Var_25    H7   C5   N1   C6   -172.34  30.0  1
 ZSD  Var_26    H6   C5   N1   C6     70.17  30.0  1
 ZSD  Var_27    H11  C7   N2   N3     73.50  30.0  1
 ZSD  Var_28    H10  C7   N2   N3    -44.96  30.0  1
 ZSD  Var_29    H11  C7   N2   C4   -104.28  30.0  1
 ZSD  Var_30    H10  C7   N2   C4    137.25  30.0  1
 ZSD  Var_31    H7   C5   C4   C3    -41.86  30.0  1
 ZSD  Var_32    H6   C5   C4   C3     76.45  30.0  1
 ZSD  Var_33    N    C1   C2   N3   -104.74  30.0  1
 ZSD  Var_34    N    C1   C2   C3     73.93  30.0  1
 ZSD  Var_35    C14  C13  C12  N      64.97  30.0  2
 ZSD  Var_36    C16  C13  C12  N    -114.96  30.0  2
 ZSD  Var_37    H4   C1   C2   N3    132.92  30.0  1
 ZSD  Var_38    H3   C1   C2   N3     16.90  30.0  1
 ZSD  Var_39    H4   C1   C2   C3    -48.41  30.0  1
 ZSD  Var_40    H3   C1   C2   C3   -164.43  30.0  1
 ZSD  Var_41    H21  C17  C16  O      62.25  30.0  2
 ZSD  Var_42    H23  C17  C16  O    -177.77  30.0  2
 ZSD  Var_43    H22  C17  C16  O     -57.87  30.0  2
 ZSD  Var_44    H20  C15  C14  C13   174.87  30.0  2
 ZSD  Var_45    H19  C15  C14  C13   -64.14  30.0  2
 ZSD  Var_46    H18  C15  C14  C13    54.18  30.0  2
 ZSD  Var_47    H21  C17  C16  C13  -118.08  30.0  2
 ZSD  Var_48    H23  C17  C16  C13     1.90  30.0  2
 ZSD  Var_49    H22  C17  C16  C13   121.81  30.0  2
 ZSD  Var_50    H16  C12  C13  C14   -53.79  30.0  2
 ZSD  Var_51    H17  C12  C13  C14  -169.49  30.0  2
 ZSD  Var_52    H16  C12  C13  C16   126.28  30.0  2
 ZSD  Var_53    H17  C12  C13  C16    10.58  30.0  2
 ZSD  Var_54    H20  C15  C14  N7     -5.19  30.0  2
 ZSD  Var_55    H19  C15  C14  N7    115.80  30.0  2
 ZSD  Var_56    H18  C15  C14  N7   -125.88  30.0  2
 ZSD  Var_57    C13  C12  N    C1   -159.44  30.0  3
 ZSD  Var_58    C    N    C1   C2     60.56  30.0  1
 ZSD  Var_59    C12  N    C1   C2    -69.19  30.0  1
 ZSD  Var_60    C13  C12  N    C      70.56  30.0  3
 ZSD  Var_61    H1   C    N    C1    170.90  30.0  3
 ZSD  Var_62    H    C    N    C1    -68.29  30.0  3
 ZSD  Var_63    H2   C    N    C1     52.71  30.0  3
 ZSD  Var_64    H16  C12  N    C1    -40.12  30.0  3
 ZSD  Var_65    H17  C12  N    C1     76.68  30.0  3
 ZSD  Var_66    H4   C1   N    C    -176.18  30.0  3
 ZSD  Var_67    H3   C1   N    C     -61.22  30.0  3
 ZSD  Var_68    H16  C12  N    C    -170.11  30.0  3
 ZSD  Var_69    H17  C12  N    C     -53.32  30.0  3
 ZSD  Var_70    H1   C    N    C12   -58.88  30.0  3
 ZSD  Var_71    H    C    N    C12    61.93  30.0  3
 ZSD  Var_72    H2   C    N    C12  -177.07  30.0  3
 ZSD  Var_73    H4   C1   N    C12    54.06  30.0  3
 ZSD  Var_74    H3   C1   N    C12   169.02  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
 ZSD  plan-1  O    0.020
 ZSD  plan-1  C12  0.020
 ZSD  plan-1  C13  0.020
 ZSD  plan-1  C14  0.020
 ZSD  plan-1  C15  0.020
 ZSD  plan-1  C16  0.020
 ZSD  plan-1  C17  0.020
 ZSD  plan-1  N7   0.020
 ZSD  plan-2  N1   0.020
 ZSD  plan-2  C8   0.020
 ZSD  plan-2  C9   0.020
 ZSD  plan-2  C10  0.020
 ZSD  plan-2  C11  0.020
 ZSD  plan-2  N5   0.020
 ZSD  plan-2  N6   0.020
 ZSD  plan-2  H12  0.020
 ZSD  plan-2  H15  0.020
 ZSD  plan-2  N4   0.020
 ZSD  plan-3  C7   0.020
 ZSD  plan-3  N2   0.020
 ZSD  plan-3  C5   0.020
 ZSD  plan-3  N3   0.020
 ZSD  plan-3  C4   0.020
 ZSD  plan-3  C3   0.020
 ZSD  plan-3  C2   0.020
 ZSD  plan-3  H5   0.020
 ZSD  plan-3  C1   0.020
 ZSD  plan-4  C10  0.020
 ZSD  plan-4  H14  0.020
 ZSD  plan-4  H13  0.020
 ZSD  plan-4  N4   0.020

