# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 09:53:42 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13
#
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
 VJ2  VJ2  "2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile"
  ligand  52  32  .  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
;

data_comp_VJ2
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
 VJ2  C1   C   CR6   0   0.536  21.8174  -10.9945  19.8282
 VJ2  N1   N   NH1   0  -0.707  23.7057  -13.7499  18.1940
 VJ2  C2   C   CR16  0  -0.571  22.2600  -12.2981  19.4382
 VJ2  N2   N   N     0  -0.403  20.9888  -15.6941  19.4230
 VJ2  C3   C   CR6   0   0.545  23.2839  -12.5237  18.5598
 VJ2  N3   N   N     0  -0.383  21.2719  -14.7441  17.2859
 VJ2  C4   C   CT    0   0.011  23.2275  -15.0283  18.6995
 VJ2  N4   N   NH1   0  -0.783  26.5684  -10.5149  15.4978
 VJ2  C5   C   CH3   0  -0.634  23.6258  -15.2333  20.1617
 VJ2  C6   C   CH3   0  -0.677  23.8972  -16.1147  17.8484
 VJ2  C7   C   CR6   0   0.382  21.7240  -15.1512  18.4656
 VJ2  C8   C   CR16  0  -0.025  19.6878  -15.8265  19.1870
 VJ2  C9   C   CR16  0  -0.345  19.1114  -15.4184  17.9994
 VJ2  C10  C   CR16  0  -0.029  19.9736  -14.8754  17.0600
 VJ2  C11  C   CR66  0  -0.020  23.9350  -11.3590  17.9706
 VJ2  C12  C   CR16  0  -0.374  24.9279  -11.4685  16.9922
 VJ2  C13  C   CR6   0   0.298  25.5466  -10.3571  16.4602
 VJ2  C14  C   CR6   0   0.517  26.5321  -10.0183  14.2487
 VJ2  C15  C   CR16  0  -0.385  25.4126   -9.3472  13.7229
 VJ2  C16  C   CR16  0  -0.052  25.4584   -8.8721  12.4378
 VJ2  C17  C   CR6   0   0.145  27.5424   -9.6280  12.0895
 VJ2  C18  C   CR6   0  -0.088  27.6389  -10.1594  13.3779
 VJ2  C19  C   CSP   0   0.030  28.8132  -10.8200  13.8144
 VJ2  C20  C   CR16  0  -0.272  25.1735   -9.0915  16.9071
 VJ2  C21  C   CR16  0  -0.334  24.1703   -8.9540  17.8380
 VJ2  C22  C   CR66  0   0.369  23.5242  -10.0751  18.3832
 VJ2  N6   N   NS    0  -0.229  29.7487  -11.3649  14.2121
 VJ2  CL   CL  CL    0  -0.065  28.8978   -9.8089  11.0335
 VJ2  N5   N   N     0  -0.408  26.5077   -9.0002  11.6136
 VJ2  N    N   NR6   0  -0.614  22.5098   -9.9127  19.2974
 VJ2  C    C   CH3   0  -0.567  22.1284   -8.5731  19.7090
 VJ2  O    O   O     0  -0.508  20.8817  -10.8184  20.6049
 VJ2  H1   H   HNH1  0   0.411  24.5453  -13.8117  17.6457
 VJ2  H2   H   HCR6  0   0.269  21.7250  -13.1085  19.9092
 VJ2  H3   H   HNH1  0   0.421  27.3491  -11.0984  15.7623
 VJ2  H4   H   HCH3  0   0.241  23.1670  -14.5095  20.8327
 VJ2  H5   H   HCH3  0   0.238  23.3520  -16.2283  20.5070
 VJ2  H6   H   HCH3  0   0.237  24.7081  -15.1329  20.2460
 VJ2  H7   H   HCH3  0   0.250  24.9812  -16.0770  17.9730
 VJ2  H8   H   HCH3  0   0.256  23.5592  -17.1014  18.1620
 VJ2  H9   H   HCH3  0   0.251  23.6636  -15.9882  16.7913
 VJ2  H10  H   HCR6  0   0.278  19.0915  -16.2708  19.9761
 VJ2  H11  H   HCR6  0   0.285  18.0526  -15.5196  17.8124
 VJ2  H12  H   HCR6  0   0.278  19.6071  -14.5367  16.0971
 VJ2  H13  H   HCR6  0   0.265  25.2354  -12.4331  16.6098
 VJ2  H14  H   HCR6  0   0.302  24.5159   -9.2114  14.3093
 VJ2  H15  H   HCR6  0   0.288  24.5975   -8.3576  12.0293
 VJ2  H16  H   HCR6  0   0.287  25.6667   -8.2086  16.5209
 VJ2  H17  H   HCR6  0   0.295  23.8978   -7.9565  18.1468
 VJ2  H18  H   HCH3  0   0.282  21.3418   -8.6480  20.4491
 VJ2  H19  H   HCH3  0   0.253  22.9743   -8.0489  20.1531
 VJ2  H20  H   HCH3  0   0.252  21.7576   -7.9925  18.8642

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
 VJ2  CL   C17  single    1.728  0.020  1.728
 VJ2  N5   C17  aromatic  1.300  0.020  1.300
 VJ2  N5   C16  aromatic  1.340  0.020  1.340
 VJ2  C17  C18  aromatic  1.397  0.020  1.397
 VJ2  C16  C15  aromatic  1.371  0.020  1.371
 VJ2  C18  C19  single    1.416  0.020  1.416
 VJ2  C18  C14  aromatic  1.415  0.020  1.415
 VJ2  C19  N6   triple    1.153  0.020  1.153
 VJ2  C15  C14  aromatic  1.407  0.020  1.407
 VJ2  C14  N4   single    1.345  0.020  1.345
 VJ2  N4   C13  single    1.413  0.020  1.413
 VJ2  C13  C20  aromatic  1.393  0.020  1.393
 VJ2  C13  C12  aromatic  1.379  0.020  1.379
 VJ2  C10  N3   aromatic  1.324  0.020  1.324
 VJ2  C10  C9   aromatic  1.386  0.020  1.386
 VJ2  C20  C21  aromatic  1.375  0.020  1.375
 VJ2  N3   C7   aromatic  1.327  0.020  1.327
 VJ2  C12  C11  aromatic  1.398  0.020  1.398
 VJ2  C9   C8   aromatic  1.382  0.020  1.382
 VJ2  C6   C4   single    1.534  0.020  1.534
 VJ2  C21  C22  aromatic  1.404  0.020  1.404
 VJ2  C11  C22  aromatic  1.410  0.020  1.410
 VJ2  C11  C3   single    1.459  0.020  1.459
 VJ2  C7   C4   single    1.527  0.020  1.527
 VJ2  C7   N2   aromatic  1.324  0.020  1.324
 VJ2  N1   C4   single    1.456  0.020  1.456
 VJ2  N1   C3   single    1.347  0.020  1.347
 VJ2  C22  N    single    1.375  0.020  1.375
 VJ2  C8   N2   aromatic  1.329  0.020  1.329
 VJ2  C4   C5   single    1.529  0.020  1.529
 VJ2  C3   C2   double    1.368  0.020  1.368
 VJ2  N    C    single    1.452  0.020  1.452
 VJ2  N    C1   single    1.390  0.020  1.390
 VJ2  C2   C1   single    1.431  0.020  1.431
 VJ2  C1   O    double    1.229  0.020  1.229
 VJ2  N1   H1   single    0.860  0.020  1.020
 VJ2  C2   H2   single    0.930  0.020  1.080
 VJ2  N4   H3   single    0.860  0.020  1.020
 VJ2  C5   H4   single    0.970  0.020  1.090
 VJ2  C5   H5   single    0.970  0.020  1.090
 VJ2  C5   H6   single    0.970  0.020  1.090
 VJ2  C6   H7   single    0.970  0.020  1.090
 VJ2  C6   H8   single    0.970  0.020  1.090
 VJ2  C6   H9   single    0.970  0.020  1.090
 VJ2  C8   H10  single    0.930  0.020  1.080
 VJ2  C9   H11  single    0.930  0.020  1.080
 VJ2  C10  H12  single    0.930  0.020  1.080
 VJ2  C12  H13  single    0.930  0.020  1.080
 VJ2  C15  H14  single    0.930  0.020  1.080
 VJ2  C16  H15  single    0.930  0.020  1.080
 VJ2  C20  H16  single    0.930  0.020  1.080
 VJ2  C21  H17  single    0.930  0.020  1.080
 VJ2  C    H18  single    0.970  0.020  1.090
 VJ2  C    H19  single    0.970  0.020  1.090
 VJ2  C    H20  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
 VJ2  O    C1   N    120.62  3.000
 VJ2  O    C1   C2   122.58  3.000
 VJ2  N    C1   C2   116.80  3.000
 VJ2  H1   N1   C4   114.21  3.000
 VJ2  H1   N1   C3   117.76  3.000
 VJ2  C4   N1   C3   127.03  3.000
 VJ2  H2   C2   C3   121.84  3.000
 VJ2  H2   C2   C1   114.31  3.000
 VJ2  C3   C2   C1   123.84  3.000
 VJ2  C8   N2   C7   117.15  3.000
 VJ2  C11  C3   C2   117.50  3.000
 VJ2  C2   C3   N1   123.97  3.000
 VJ2  C11  C3   N1   118.51  3.000
 VJ2  C10  N3   C7   117.08  3.000
 VJ2  C7   C4   C6   106.74  3.000
 VJ2  C7   C4   C5   113.09  3.000
 VJ2  C6   C4   C5   108.78  3.000
 VJ2  C5   C4   N1   111.36  3.000
 VJ2  C7   C4   N1   109.94  3.000
 VJ2  C6   C4   N1   106.61  3.000
 VJ2  H3   N4   C14  118.52  3.000
 VJ2  H3   N4   C13  116.45  3.000
 VJ2  C14  N4   C13  124.90  3.000
 VJ2  H6   C5   H5   108.03  3.000
 VJ2  H6   C5   H4   108.03  3.000
 VJ2  H5   C5   H4   107.84  3.000
 VJ2  H6   C5   C4   108.67  3.000
 VJ2  H5   C5   C4   111.13  3.000
 VJ2  H4   C5   C4   112.99  3.000
 VJ2  H9   C6   H8   108.54  3.000
 VJ2  H9   C6   H7   108.63  3.000
 VJ2  H8   C6   H7   107.86  3.000
 VJ2  H9   C6   C4   111.24  3.000
 VJ2  H8   C6   C4   110.26  3.000
 VJ2  H7   C6   C4   110.22  3.000
 VJ2  C4   C7   N3   116.55  3.000
 VJ2  C4   C7   N2   117.99  3.000
 VJ2  N3   C7   N2   125.41  3.000
 VJ2  H10  C8   C9   121.14  3.000
 VJ2  H10  C8   N2   116.74  3.000
 VJ2  C9   C8   N2   122.12  3.000
 VJ2  H11  C9   C10  121.96  3.000
 VJ2  H11  C9   C8   122.01  3.000
 VJ2  C10  C9   C8   116.03  3.000
 VJ2  H12  C10  C9   120.92  3.000
 VJ2  H12  C10  N3   116.86  3.000
 VJ2  C9   C10  N3   122.22  3.000
 VJ2  C22  C11  C12  118.89  3.000
 VJ2  C22  C11  C3   118.62  3.000
 VJ2  C12  C11  C3   122.48  3.000
 VJ2  H13  C12  C13  117.05  3.000
 VJ2  H13  C12  C11  121.25  3.000
 VJ2  C13  C12  C11  121.70  3.000
 VJ2  C20  C13  C12  119.24  3.000
 VJ2  C12  C13  N4   119.83  3.000
 VJ2  C20  C13  N4   120.91  3.000
 VJ2  C18  C14  C15  116.09  3.000
 VJ2  C15  C14  N4   123.01  3.000
 VJ2  C18  C14  N4   120.90  3.000
 VJ2  H14  C15  C16  119.55  3.000
 VJ2  H14  C15  C14  121.17  3.000
 VJ2  C16  C15  C14  119.27  3.000
 VJ2  H15  C16  N5   115.84  3.000
 VJ2  H15  C16  C15  119.45  3.000
 VJ2  N5   C16  C15  124.71  3.000
 VJ2  N5   C17  CL   116.81  3.000
 VJ2  N5   C17  C18  125.18  3.000
 VJ2  CL   C17  C18  118.01  3.000
 VJ2  C19  C18  C17  121.26  3.000
 VJ2  C19  C18  C14  120.35  3.000
 VJ2  C17  C18  C14  118.39  3.000
 VJ2  N6   C19  C18  180.00  3.000
 VJ2  H16  C20  C21  119.49  3.000
 VJ2  H16  C20  C13  120.30  3.000
 VJ2  C21  C20  C13  120.22  3.000
 VJ2  H17  C21  C22  120.71  3.000
 VJ2  H17  C21  C20  118.05  3.000
 VJ2  C22  C21  C20  121.24  3.000
 VJ2  N    C22  C21  120.22  3.000
 VJ2  N    C22  C11  121.14  3.000
 VJ2  C21  C22  C11  118.65  3.000
 VJ2  C17  N5   C16  116.35  3.000
 VJ2  C    N    C22  119.41  3.000
 VJ2  C    N    C1   118.61  3.000
 VJ2  C22  N    C1   121.97  3.000
 VJ2  H20  C    H19  108.89  3.000
 VJ2  H20  C    H18  108.63  3.000
 VJ2  H19  C    H18  108.59  3.000
 VJ2  H20  C    N    111.16  3.000
 VJ2  H19  C    N    110.81  3.000
 VJ2  H18  C    N    108.70  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
 VJ2  CONST_01  C10  N3   C7   N2      0.00   0.0  0
 VJ2  CONST_02  C10  C9   C8   N2      0.00   0.0  0
 VJ2  CONST_03  C8   C9   C10  N3      0.00   0.0  0
 VJ2  CONST_04  C8   N2   C7   N3      0.00   0.0  0
 VJ2  CONST_05  C9   C10  N3   C7      0.00   0.0  0
 VJ2  CONST_06  C9   C8   N2   C7      0.00   0.0  0
 VJ2  CONST_07  C20  C13  C12  C11     0.00   0.0  0
 VJ2  CONST_08  C20  C21  C22  C11     0.00   0.0  0
 VJ2  CONST_09  C21  C20  C13  C12     0.00   0.0  0
 VJ2  CONST_10  C21  C22  C11  C12     0.00   0.0  0
 VJ2  CONST_11  C22  C21  C20  C13     0.00   0.0  0
 VJ2  CONST_12  C22  C11  C12  C13     0.00   0.0  0
 VJ2  CONST_13  N5   C17  C18  C14     0.00   0.0  0
 VJ2  CONST_14  N5   C16  C15  C14     0.00   0.0  0
 VJ2  CONST_15  C17  N5   C16  C15     0.00   0.0  0
 VJ2  CONST_16  C17  C18  C14  C15     0.00   0.0  0
 VJ2  CONST_17  C18  C17  N5   C16     0.00   0.0  0
 VJ2  CONST_18  C18  C14  C15  C16     0.00   0.0  0
 VJ2  CONST_19  C22  N    C1   C2      0.00   0.0  0
 VJ2  CONST_20  C10  N3   C7   C4    180.00   0.0  0
 VJ2  CONST_21  C8   N2   C7   C4    180.00   0.0  0
 VJ2  CONST_22  C17  C18  C14  N4    180.00   0.0  0
 VJ2  CONST_23  C16  C15  C14  N4    180.00   0.0  0
 VJ2  CONST_24  C21  C20  C13  N4    180.00   0.0  0
 VJ2  CONST_25  C11  C12  C13  N4    180.00   0.0  0
 VJ2  CONST_26  CL   C17  C18  C14   180.00   0.0  0
 VJ2  CONST_27  C19  C18  C14  C15   180.00   0.0  0
 VJ2  CONST_28  CL   C17  N5   C16   180.00   0.0  0
 VJ2  CONST_29  N5   C17  C18  C19   180.00   0.0  0
 VJ2  CONST_30  C    N    C1   C2    180.00   0.0  0
 VJ2  CONST_31  O    C1   N    C22   180.00   0.0  0
 VJ2  CONST_32  H11  C9   C8   N2    180.00   0.0  0
 VJ2  CONST_33  H13  C12  C11  C3      0.00   0.0  0
 VJ2  CONST_34  H11  C9   C10  N3    180.00   0.0  0
 VJ2  CONST_35  H12  C10  N3   C7    180.00   0.0  0
 VJ2  CONST_36  H10  C8   N2   C7    180.00   0.0  0
 VJ2  CONST_37  H12  C10  C9   C8    180.00   0.0  0
 VJ2  CONST_38  H10  C8   C9   C10   180.00   0.0  0
 VJ2  CONST_39  H17  C21  C22  C11   180.00   0.0  0
 VJ2  CONST_40  H16  C20  C13  C12   180.00   0.0  0
 VJ2  CONST_41  H17  C21  C20  C13   180.00   0.0  0
 VJ2  CONST_42  H15  C16  C15  C14   180.00   0.0  0
 VJ2  CONST_43  H15  C16  N5   C17   180.00   0.0  0
 VJ2  CONST_44  H14  C15  C14  C18   180.00   0.0  0
 VJ2  CONST_45  H13  C12  C13  C20   180.00   0.0  0
 VJ2  CONST_46  H16  C20  C21  C22   180.00   0.0  0
 VJ2  CONST_47  H13  C12  C11  C22   180.00   0.0  0
 VJ2  CONST_48  H14  C15  C16  N5    180.00   0.0  0
 VJ2  CONST_49  H17  C21  C22  N       0.00   0.0  0
 VJ2  CONST_50  O    C1   N    C       0.00   0.0  0
 VJ2  Var_01    C21  C22  N    C1    177.93  30.0  1
 VJ2  Var_02    C11  C22  N    C1     -1.87  30.0  1
 VJ2  Var_03    C11  C3   C2   C1     -1.40  30.0  1
 VJ2  Var_04    C12  C11  C3   C2   -175.44  30.0  1
 VJ2  Var_05    C22  C11  C3   C2      3.09  30.0  1
 VJ2  Var_06    N    C1   C2   C3     -1.85  30.0  1
 VJ2  Var_07    N1   C3   C2   C1    179.78  30.0  1
 VJ2  Var_08    C12  C11  C3   N1      3.45  30.0  1
 VJ2  Var_09    C22  C11  C3   N1   -178.03  30.0  1
 VJ2  Var_10    O    C1   C2   C3    178.92  30.0  1
 VJ2  Var_11    C    N    C22  C11   179.21  30.0  1
 VJ2  Var_12    C14  N4   C13  C12   120.34  30.0  2
 VJ2  Var_13    C18  C14  N4   C13   176.21  30.0  1
 VJ2  Var_14    C15  C14  N4   C13    -4.35  30.0  1
 VJ2  Var_15    C20  C13  N4   C14   -61.23  30.0  2
 VJ2  Var_16    C    N    C22  C21    -0.98  30.0  1
 VJ2  Var_17    H2   C2   C3   C11   179.54  30.0  1
 VJ2  Var_18    H2   C2   C1   N     177.27  30.0  1
 VJ2  Var_19    N3   C7   C4   N1     42.64  30.0  2
 VJ2  Var_20    N2   C7   C4   N1   -139.79  30.0  2
 VJ2  Var_21    C4   N1   C3   C2     -3.75  30.0  1
 VJ2  Var_22    C6   C4   C7   N2    104.96  30.0  2
 VJ2  Var_23    C5   C4   C7   N2    -14.62  30.0  2
 VJ2  Var_24    C7   C4   N1   C3     57.89  30.0  3
 VJ2  Var_25    C6   C4   C7   N3    -72.62  30.0  2
 VJ2  Var_26    C5   C4   C7   N3    167.81  30.0  2
 VJ2  Var_27    C11  C3   N1   C4    177.45  30.0  2
 VJ2  Var_28    H18  C    N    C1      2.79  30.0  3
 VJ2  Var_29    H19  C    N    C1    122.04  30.0  3
 VJ2  Var_30    H20  C    N    C1   -116.73  30.0  3
 VJ2  Var_31    H2   C2   C3   N1      0.72  30.0  1
 VJ2  Var_32    H1   N1   C3   C2   -171.57  30.0  1
 VJ2  Var_33    H1   N1   C3   C11     9.62  30.0  1
 VJ2  Var_34    H3   N4   C13  C12   -55.36  30.0  2
 VJ2  Var_35    H3   N4   C14  C15   171.27  30.0  2
 VJ2  Var_36    H3   N4   C14  C18    -8.17  30.0  2
 VJ2  Var_37    H3   N4   C13  C20   123.07  30.0  2
 VJ2  Var_38    H18  C    N    C22  -178.26  30.0  3
 VJ2  Var_39    H19  C    N    C22   -59.00  30.0  3
 VJ2  Var_40    H20  C    N    C22    62.22  30.0  3
 VJ2  Var_41    H2   C2   C1   O      -1.96  30.0  1
 VJ2  Var_42    C6   C4   N1   C3    173.23  30.0  3
 VJ2  Var_43    C5   C4   N1   C3    -68.26  30.0  3
 VJ2  Var_44    H7   C6   C4   C7    179.94  30.0  3
 VJ2  Var_45    H8   C6   C4   C7    -61.10  30.0  3
 VJ2  Var_46    H9   C6   C4   C7     59.37  30.0  3
 VJ2  Var_47    H1   N1   C4   C7   -133.91  30.0  3
 VJ2  Var_48    H4   C5   C4   C7    -60.24  30.0  3
 VJ2  Var_49    H5   C5   C4   C7     61.14  30.0  3
 VJ2  Var_50    H6   C5   C4   C7    179.88  30.0  3
 VJ2  Var_51    H7   C6   C4   N1     62.46  30.0  3
 VJ2  Var_52    H8   C6   C4   N1   -178.57  30.0  3
 VJ2  Var_53    H9   C6   C4   N1    -58.10  30.0  3
 VJ2  Var_54    H4   C5   C4   N1     64.15  30.0  3
 VJ2  Var_55    H5   C5   C4   N1   -174.47  30.0  3
 VJ2  Var_56    H6   C5   C4   N1    -55.73  30.0  3
 VJ2  Var_57    H7   C6   C4   C5    -57.73  30.0  3
 VJ2  Var_58    H8   C6   C4   C5     61.23  30.0  3
 VJ2  Var_59    H9   C6   C4   C5   -178.30  30.0  3
 VJ2  Var_60    H1   N1   C4   C5     99.94  30.0  3
 VJ2  Var_61    H1   N1   C4   C6    -18.58  30.0  3
 VJ2  Var_62    H4   C5   C4   C6   -178.64  30.0  3
 VJ2  Var_63    H5   C5   C4   C6    -57.26  30.0  3
 VJ2  Var_64    H6   C5   C4   C6     61.48  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
 VJ2  plan-1  N2   0.020
 VJ2  plan-1  N3   0.020
 VJ2  plan-1  C4   0.020
 VJ2  plan-1  C7   0.020
 VJ2  plan-1  C8   0.020
 VJ2  plan-1  C9   0.020
 VJ2  plan-1  C10  0.020
 VJ2  plan-1  H10  0.020
 VJ2  plan-1  H11  0.020
 VJ2  plan-1  H12  0.020
 VJ2  plan-2  N4   0.020
 VJ2  plan-2  C14  0.020
 VJ2  plan-2  C15  0.020
 VJ2  plan-2  C16  0.020
 VJ2  plan-2  C17  0.020
 VJ2  plan-2  C18  0.020
 VJ2  plan-2  C19  0.020
 VJ2  plan-2  N6   0.020
 VJ2  plan-2  CL   0.020
 VJ2  plan-2  N5   0.020
 VJ2  plan-2  H14  0.020
 VJ2  plan-2  H15  0.020
 VJ2  plan-3  C3   0.020
 VJ2  plan-3  N4   0.020
 VJ2  plan-3  C11  0.020
 VJ2  plan-3  C12  0.020
 VJ2  plan-3  C13  0.020
 VJ2  plan-3  C20  0.020
 VJ2  plan-3  C21  0.020
 VJ2  plan-3  C22  0.020
 VJ2  plan-3  N    0.020
 VJ2  plan-3  H13  0.020
 VJ2  plan-3  H16  0.020
 VJ2  plan-3  H17  0.020
 VJ2  plan-4  C1   0.020
 VJ2  plan-4  C2   0.020
 VJ2  plan-4  C22  0.020
 VJ2  plan-4  N    0.020
 VJ2  plan-4  C    0.020
 VJ2  plan-4  O    0.020

