# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:50:52 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
#
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
 JX2  JX2  3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide  ligand  70  37  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JX2
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
 JX2  C1   C  CH3   0  -0.444   2.9449   4.7890   0.1174
 JX2  N2   N  N     0  -0.247  -2.6935   0.1234   0.2253
 JX2  C3   C  CR16  0  -0.376   0.2915   3.8443   0.0860
 JX2  C5   C  CR6   0   0.035  -1.2302   1.9574   0.2791
 JX2  C6   C  CR16  0  -0.301  -0.1278   1.1309   0.4930
 JX2  C7   C  CR6   0  -0.179   1.1645   1.6379   0.5100
 JX2  C9   C  CSP   0  -0.143   3.1865   0.0271   0.9615
 JX2  C10  C  C     0   0.338   4.2504  -0.9178   1.2348
 JX2  C11  C  CH2   0  -0.419   6.6843  -1.1396   1.4587
 JX2  C12  C  CR5   0   0.368   7.3361  -1.5777   0.1955
 JX2  C13  C  CR15  0  -0.376   8.5442  -1.2998  -0.3516
 JX2  C14  C  CR15  0  -0.335   8.6005  -2.0184  -1.5860
 JX2  C15  C  CR15  0  -0.006   7.4191  -2.6684  -1.6900
 JX2  C16  C  CR6   0   0.290  -2.5888   1.3950   0.2366
 JX2  C17  C  CH1   0  -0.067  -3.8641  -1.8887  -0.1669
 JX2  C18  C  CH2   0  -0.425  -3.2791  -2.6401   1.0321
 JX2  C19  C  CH2   0  -0.436  -3.4335  -4.1565   0.9926
 JX2  C2   C  CR6   0   0.374   1.3862   3.0147   0.2976
 JX2  C20  C  CH2   0  -0.436  -2.9086  -4.8626  -0.2564
 JX2  C21  C  CH2   0  -0.446  -3.7771  -4.6166  -1.4902
 JX2  C22  C  CH2   0  -0.432  -3.4796  -3.3333  -2.2709
 JX2  C23  C  CH2   0  -0.447  -3.0573  -2.1150  -1.4492
 JX2  C24  C  CR6   0   0.592  -5.0834   0.1610   0.5028
 JX2  C25  C  CR16  0  -0.402  -4.9038   1.5849   0.9805
 JX2  C26  C  CH2   0  -0.467  -6.1938   2.3898   0.9579
 JX2  C27  C  C1    0  -0.226  -6.5202   2.9068  -0.4083
 JX2  C28  C  C1    0  -0.221  -5.6509   2.9338  -1.4137
 JX2  C29  C  CH2   0  -0.466  -4.2350   2.4607  -1.3006
 JX2  C30  C  CR16  0  -0.387  -3.8081   2.2619   0.1623
 JX2  C4   C  CR16  0  -0.305  -0.9914   3.3166   0.0833
 JX2  N1   N  NH1   0  -0.620   5.4774  -0.3723   1.2364
 JX2  N3   N  NR6   0  -0.368  -3.9219  -0.4557   0.1397
 JX2  O1   O  O2    0  -0.446   2.6564   3.4153   0.3221
 JX2  O2   O  O     0  -0.466   4.0101  -2.0941   1.4577
 JX2  O3   O  O     0  -0.405   6.6468  -2.4106  -0.6136
 JX2  O4   O  O     0  -0.467  -6.1569  -0.4157   0.4881
 JX2  H1   H  HCH3  0   0.267   4.0264   4.8822   0.1606
 JX2  H2   H  HCH3  0   0.238   2.5969   5.1329  -0.8590
 JX2  H3   H  HCH3  0   0.238   2.5030   5.4138   0.8965
 JX2  H4   H  HCR6  0   0.294   0.4157   4.9055  -0.0766
 JX2  H5   H  HCR6  0   0.272  -0.2732   0.0714   0.6545
 JX2  H6   H  HCH2  0   0.279   6.4416  -1.9935   2.0922
 JX2  H7   H  HCH2  0   0.292   7.3903  -0.5212   2.0117
 JX2  H8   H  HCR5  0   0.264   9.3019  -0.6594   0.0709
 JX2  H9   H  HCR5  0   0.264   9.4106  -2.0426  -2.2963
 JX2  H10  H  HCR5  0   0.279   7.0036  -3.3227  -2.4391
 JX2  H11  H  HCH1  0   0.252  -4.8981  -2.1978  -0.3257
 JX2  H12  H  HCH2  0   0.224  -2.2182  -2.3838   1.1115
 JX2  H13  H  HCH2  0   0.232  -3.7571  -2.2743   1.9454
 JX2  H14  H  HCH2  0   0.230  -2.9271  -4.5605   1.8732
 JX2  H15  H  HCH2  0   0.213  -4.4920  -4.4129   1.1109
 JX2  H16  H  HCH2  0   0.216  -1.8679  -4.5801  -0.4483
 JX2  H17  H  HCH2  0   0.230  -2.8926  -5.9357  -0.0503
 JX2  H18  H  HCH2  0   0.231  -3.6867  -5.4592  -2.1797
 JX2  H19  H  HCH2  0   0.214  -4.8237  -4.6165  -1.1693
 JX2  H20  H  HCH2  0   0.224  -2.6848  -3.5266  -2.9957
 JX2  H21  H  HCH2  0   0.222  -4.3637  -3.0793  -2.8617
 JX2  H22  H  HCH2  0   0.241  -3.1408  -1.2346  -2.0913
 JX2  H23  H  HCH2  0   0.226  -1.9991  -2.1910  -1.1872
 JX2  H24  H  HCR6  0   0.307  -4.5550   1.5038   2.0186
 JX2  H25  H  HCH2  0   0.255  -7.0209   1.7895   1.3401
 JX2  H26  H  HCH2  0   0.258  -6.1001   3.2295   1.6541
 JX2  H27  H  H     0   0.243  -7.5255   3.2829  -0.5642
 JX2  H28  H  H     0   0.243  -5.9619   3.3117  -2.3815
 JX2  H29  H  HCH2  0   0.252  -4.1143   1.5342  -1.8746
 JX2  H30  H  HCH2  0   0.262  -3.5669   3.1813  -1.7796
 JX2  H31  H  HCR6  0   0.285  -3.6215   3.2399   0.6096
 JX2  H32  H  HCR6  0   0.266  -1.8103   4.0035  -0.0836
 JX2  H33  H  HNH1  0   0.414   5.5759   0.6019   0.9971
 JX2  C8   C  CSP   0   0.338   2.2646   0.7742   0.7494

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
 JX2  C1   O1   single    1.418  0.020  1.418
 JX2  C3   C4   aromatic  1.387  0.020  1.387
 JX2  C3   C2   aromatic  1.390  0.020  1.390
 JX2  O1   C2   single    1.332  0.020  1.332
 JX2  C4   C5   aromatic  1.394  0.020  1.394
 JX2  C2   C7   aromatic  1.411  0.020  1.411
 JX2  C28  C29  single    1.497  0.020  1.497
 JX2  C28  C27  double    1.329  0.020  1.329
 JX2  C29  C30  single    1.537  0.020  1.537
 JX2  C27  C26  single    1.497  0.020  1.497
 JX2  C5   C6   aromatic  1.394  0.020  1.394
 JX2  C5   C16  single    1.471  0.020  1.471
 JX2  C30  C16  single    1.498  0.020  1.498
 JX2  C30  C25  single    1.526  0.020  1.526
 JX2  C7   C6   aromatic  1.388  0.020  1.388
 JX2  C7   C8   single    1.419  0.020  1.419
 JX2  C26  C25  single    1.521  0.020  1.521
 JX2  C16  N2   double    1.276  0.020  1.276
 JX2  C8   C9   triple    1.205  0.020  1.205
 JX2  C25  C24  single    1.513  0.020  1.513
 JX2  C9   C10  single    1.449  0.020  1.449
 JX2  O2   C10  double    1.221  0.020  1.221
 JX2  N2   N3   single    1.361  0.020  1.361
 JX2  C10  N1   single    1.343  0.020  1.343
 JX2  C24  N3   single    1.364  0.020  1.364
 JX2  C24  O4   double    1.219  0.020  1.219
 JX2  N3   C17  single    1.467  0.020  1.467
 JX2  N1   C11  single    1.447  0.020  1.447
 JX2  C23  C17  single    1.532  0.020  1.532
 JX2  C23  C22  single    1.529  0.020  1.529
 JX2  C17  C18  single    1.531  0.020  1.531
 JX2  C11  C12  single    1.487  0.020  1.487
 JX2  C22  C21  single    1.531  0.020  1.531
 JX2  C18  C19  single    1.525  0.020  1.525
 JX2  C12  C13  aromatic  1.355  0.020  1.355
 JX2  C12  O3   aromatic  1.350  0.020  1.350
 JX2  C13  C14  aromatic  1.429  0.020  1.429
 JX2  O3   C15  aromatic  1.350  0.020  1.350
 JX2  C21  C20  single    1.529  0.020  1.529
 JX2  C19  C20  single    1.528  0.020  1.528
 JX2  C14  C15  aromatic  1.352  0.020  1.352
 JX2  C1   H1   single    0.970  0.020  1.090
 JX2  C1   H2   single    0.970  0.020  1.090
 JX2  C1   H3   single    0.970  0.020  1.090
 JX2  C3   H4   single    0.930  0.020  1.080
 JX2  C6   H5   single    0.930  0.020  1.080
 JX2  C11  H6   single    0.970  0.020  1.090
 JX2  C11  H7   single    0.970  0.020  1.090
 JX2  C13  H8   single    0.930  0.020  1.080
 JX2  C14  H9   single    0.930  0.020  1.080
 JX2  C15  H10  single    0.930  0.020  1.080
 JX2  C17  H11  single    0.970  0.020  1.090
 JX2  C18  H12  single    0.970  0.020  1.090
 JX2  C18  H13  single    0.970  0.020  1.090
 JX2  C19  H14  single    0.970  0.020  1.090
 JX2  C19  H15  single    0.970  0.020  1.090
 JX2  C20  H16  single    0.970  0.020  1.090
 JX2  C20  H17  single    0.970  0.020  1.090
 JX2  C21  H18  single    0.970  0.020  1.090
 JX2  C21  H19  single    0.970  0.020  1.090
 JX2  C22  H20  single    0.970  0.020  1.090
 JX2  C22  H21  single    0.970  0.020  1.090
 JX2  C23  H22  single    0.970  0.020  1.090
 JX2  C23  H23  single    0.970  0.020  1.090
 JX2  C25  H24  single    0.970  0.020  1.090
 JX2  C26  H25  single    0.970  0.020  1.090
 JX2  C26  H26  single    0.970  0.020  1.090
 JX2  C27  H27  single    0.930  0.020  1.080
 JX2  C28  H28  single    0.930  0.020  1.080
 JX2  C29  H29  single    0.970  0.020  1.090
 JX2  C29  H30  single    0.970  0.020  1.090
 JX2  C30  H31  single    0.970  0.020  1.090
 JX2  C4   H32  single    0.930  0.020  1.080
 JX2  N1   H33  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
 JX2  H3   C1   H2   109.19  3.000
 JX2  H3   C1   H1   108.98  3.000
 JX2  H2   C1   H1   109.02  3.000
 JX2  H3   C1   O1   111.64  3.000
 JX2  H2   C1   O1   111.66  3.000
 JX2  H1   C1   O1   106.25  3.000
 JX2  N3   N2   C16  119.92  3.000
 JX2  H4   C3   C4   118.65  3.000
 JX2  H4   C3   C2   121.23  3.000
 JX2  C4   C3   C2   120.11  3.000
 JX2  C4   C5   C16  121.81  3.000
 JX2  C16  C5   C6   120.53  3.000
 JX2  C4   C5   C6   117.65  3.000
 JX2  H5   C6   C7   118.75  3.000
 JX2  H5   C6   C5   119.82  3.000
 JX2  C7   C6   C5   121.42  3.000
 JX2  C8   C7   C2   119.84  3.000
 JX2  C8   C7   C6   120.10  3.000
 JX2  C2   C7   C6   120.06  3.000
 JX2  C8   C9   C10  180.00  3.000
 JX2  O2   C10  N1   124.82  3.000
 JX2  N1   C10  C9   113.97  3.000
 JX2  O2   C10  C9   121.21  3.000
 JX2  H7   C11  H6   107.08  3.000
 JX2  H7   C11  N1   108.51  3.000
 JX2  H6   C11  N1   108.59  3.000
 JX2  H7   C11  C12  108.32  3.000
 JX2  H6   C11  C12  111.11  3.000
 JX2  N1   C11  C12  113.03  3.000
 JX2  O3   C12  C13  109.86  3.000
 JX2  O3   C12  C11  117.83  3.000
 JX2  C13  C12  C11  132.32  3.000
 JX2  H8   C13  C14  127.54  3.000
 JX2  H8   C13  C12  126.16  3.000
 JX2  C14  C13  C12  106.30  3.000
 JX2  H9   C14  C15  126.53  3.000
 JX2  H9   C14  C13  127.60  3.000
 JX2  C15  C14  C13  105.88  3.000
 JX2  H10  C15  O3   116.72  3.000
 JX2  H10  C15  C14  132.99  3.000
 JX2  O3   C15  C14  110.29  3.000
 JX2  C30  C16  C5   122.14  3.000
 JX2  C30  C16  N2   120.63  3.000
 JX2  C5   C16  N2   117.20  3.000
 JX2  H11  C17  N3   105.66  3.000
 JX2  H11  C17  C23  109.60  3.000
 JX2  N3   C17  C23  109.88  3.000
 JX2  H11  C17  C18  109.70  3.000
 JX2  C23  C17  C18  112.44  3.000
 JX2  N3   C17  C18  109.32  3.000
 JX2  H13  C18  H12  106.54  3.000
 JX2  H13  C18  C19  108.06  3.000
 JX2  H12  C18  C19  109.45  3.000
 JX2  H13  C18  C17  108.83  3.000
 JX2  H12  C18  C17  108.20  3.000
 JX2  C19  C18  C17  115.41  3.000
 JX2  H15  C19  H14  105.91  3.000
 JX2  H15  C19  C20  108.18  3.000
 JX2  H14  C19  C20  109.18  3.000
 JX2  H15  C19  C18  109.13  3.000
 JX2  H14  C19  C18  107.45  3.000
 JX2  C20  C19  C18  116.49  3.000
 JX2  O1   C2   C7   116.14  3.000
 JX2  C7   C2   C3   118.80  3.000
 JX2  O1   C2   C3   125.06  3.000
 JX2  H17  C20  H16  105.81  3.000
 JX2  H17  C20  C21  108.57  3.000
 JX2  H16  C20  C21  110.91  3.000
 JX2  H17  C20  C19  107.74  3.000
 JX2  H16  C20  C19  110.51  3.000
 JX2  C21  C20  C19  112.97  3.000
 JX2  H19  C21  H18  105.32  3.000
 JX2  H19  C21  C22  109.58  3.000
 JX2  H18  C21  C22  107.97  3.000
 JX2  H19  C21  C20  107.85  3.000
 JX2  H18  C21  C20  109.77  3.000
 JX2  C22  C21  C20  115.84  3.000
 JX2  H21  C22  H20  105.71  3.000
 JX2  H21  C22  C23  109.19  3.000
 JX2  H20  C22  C23  107.24  3.000
 JX2  H21  C22  C21  108.25  3.000
 JX2  H20  C22  C21  109.34  3.000
 JX2  C23  C22  C21  116.58  3.000
 JX2  H23  C23  H22  105.72  3.000
 JX2  H23  C23  C22  109.93  3.000
 JX2  H22  C23  C22  107.77  3.000
 JX2  H23  C23  C17  108.64  3.000
 JX2  H22  C23  C17  109.42  3.000
 JX2  C22  C23  C17  114.97  3.000
 JX2  O4   C24  N3   122.20  3.000
 JX2  O4   C24  C25  123.63  3.000
 JX2  N3   C24  C25  114.11  3.000
 JX2  H24  C25  C30  108.15  3.000
 JX2  H24  C25  C26  108.82  3.000
 JX2  C30  C25  C26  111.49  3.000
 JX2  H24  C25  C24  105.47  3.000
 JX2  C26  C25  C24  113.14  3.000
 JX2  C30  C25  C24  109.48  3.000
 JX2  H26  C26  H25  105.32  3.000
 JX2  H26  C26  C27  109.52  3.000
 JX2  H25  C26  C27  110.15  3.000
 JX2  H26  C26  C25  108.90  3.000
 JX2  H25  C26  C25  110.28  3.000
 JX2  C27  C26  C25  112.42  3.000
 JX2  H27  C27  C28  119.37  3.000
 JX2  H27  C27  C26  116.94  3.000
 JX2  C28  C27  C26  123.69  3.000
 JX2  H28  C28  C29  116.66  3.000
 JX2  H28  C28  C27  119.63  3.000
 JX2  C29  C28  C27  123.71  3.000
 JX2  H30  C29  H29  105.09  3.000
 JX2  H30  C29  C30  109.43  3.000
 JX2  H29  C29  C30  111.00  3.000
 JX2  H30  C29  C28  109.67  3.000
 JX2  H29  C29  C28  109.36  3.000
 JX2  C30  C29  C28  112.05  3.000
 JX2  H31  C30  C29  108.76  3.000
 JX2  H31  C30  C25  107.49  3.000
 JX2  C29  C30  C25  111.61  3.000
 JX2  H31  C30  C16  111.04  3.000
 JX2  C25  C30  C16  107.53  3.000
 JX2  C29  C30  C16  110.38  3.000
 JX2  H32  C4   C5   120.74  3.000
 JX2  H32  C4   C3   117.31  3.000
 JX2  C5   C4   C3   121.95  3.000
 JX2  H33  N1   C11  117.86  3.000
 JX2  H33  N1   C10  118.80  3.000
 JX2  C11  N1   C10  123.15  3.000
 JX2  C24  N3   C17  122.06  3.000
 JX2  C17  N3   N2   113.17  3.000
 JX2  C24  N3   N2   124.02  3.000
 JX2  C2   O1   C1   118.85  3.000
 JX2  C15  O3   C12  107.67  3.000
 JX2  C9   C8   C7   180.00  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
 JX2  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 JX2  CONST_02  C6   C7   C2   C3      0.00   0.0  0
 JX2  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 JX2  CONST_04  C2   C7   C6   C5      0.00   0.0  0
 JX2  CONST_05  C4   C3   C2   C7      0.00   0.0  0
 JX2  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 JX2  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 JX2  CONST_08  C14  C15  O3   C12     0.00   0.0  0
 JX2  CONST_09  C15  O3   C12  C13     0.00   0.0  0
 JX2  CONST_10  O3   C15  C14  C13     0.00   0.0  0
 JX2  CONST_11  O3   C12  C13  C14     0.00   0.0  0
 JX2  CONST_12  C16  C5   C4   C3    180.00   0.0  0
 JX2  CONST_13  C16  C5   C6   C7    180.00   0.0  0
 JX2  CONST_14  C25  C24  N3   N2      0.00   0.0  0
 JX2  CONST_15  C25  C24  N3   C17   180.00   0.0  0
 JX2  CONST_16  C8   C7   C2   C3    180.00   0.0  0
 JX2  CONST_17  C8   C7   C6   C5    180.00   0.0  0
 JX2  CONST_18  O1   C2   C7   C6    180.00   0.0  0
 JX2  CONST_19  C14  C13  C12  C11   180.00   0.0  0
 JX2  CONST_20  C15  O3   C12  C11   180.00   0.0  0
 JX2  CONST_21  O1   C2   C3   C4    180.00   0.0  0
 JX2  CONST_22  O4   C24  N3   N2    180.00   0.0  0
 JX2  CONST_23  O4   C24  N3   C17     0.00   0.0  0
 JX2  CONST_24  H4   C3   C4   C5    180.00   0.0  0
 JX2  CONST_25  H32  C4   C5   C6    180.00   0.0  0
 JX2  CONST_26  H9   C14  C13  C12   180.00   0.0  0
 JX2  CONST_27  H10  C15  O3   C12   180.00   0.0  0
 JX2  CONST_28  H8   C13  C14  C15   180.00   0.0  0
 JX2  CONST_29  H5   C6   C5   C16     0.00   0.0  0
 JX2  CONST_30  C11  N1   C10  C9    180.00   0.0  0
 JX2  CONST_31  O2   C10  N1   C11     0.00   0.0  0
 JX2  CONST_32  H33  N1   C10  C9      0.00   0.0  0
 JX2  Var_01    C4   C5   C16  N2    169.72  30.0  2
 JX2  Var_02    C24  N3   N2   C16   -22.86  30.0  1
 JX2  Var_03    C28  C27  C26  C25   -14.60  30.0  1
 JX2  Var_04    C29  C28  C27  C26    -0.52  30.0  1
 JX2  Var_05    C30  C29  C28  C27   -13.65  30.0  1
 JX2  Var_06    C3   C2   O1   C1     -0.10  30.0  2
 JX2  Var_07    N1   C11  C12  C13   117.04  30.0  1
 JX2  Var_08    C12  C11  N1   C10    94.90  30.0  3
 JX2  Var_09    H1   C1   O1   C2   -179.01  30.0  3
 JX2  Var_10    O2   C10  C9   C8     10.17  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
 JX2  chir_01  C17  N3   C23  C18  negativ
 JX2  chir_02  C25  C30  C26  C24  negativ
 JX2  chir_03  C30  C25  C16  C29  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
 JX2  plan-1  C11  0.020
 JX2  plan-1  C12  0.020
 JX2  plan-1  C13  0.020
 JX2  plan-1  C14  0.020
 JX2  plan-1  C15  0.020
 JX2  plan-1  O3   0.020
 JX2  plan-1  H8   0.020
 JX2  plan-1  H9   0.020
 JX2  plan-1  H10  0.020
 JX2  plan-2  C3   0.020
 JX2  plan-2  C5   0.020
 JX2  plan-2  C6   0.020
 JX2  plan-2  C7   0.020
 JX2  plan-2  C9   0.020
 JX2  plan-2  C16  0.020
 JX2  plan-2  C2   0.020
 JX2  plan-2  C4   0.020
 JX2  plan-2  O1   0.020
 JX2  plan-2  H4   0.020
 JX2  plan-2  H5   0.020
 JX2  plan-2  H32  0.020
 JX2  plan-2  C8   0.020
 JX2  plan-3  C9   0.020
 JX2  plan-3  C10  0.020
 JX2  plan-3  C11  0.020
 JX2  plan-3  N1   0.020
 JX2  plan-3  O2   0.020
 JX2  plan-3  H33  0.020
 JX2  plan-4  N2   0.020
 JX2  plan-4  C17  0.020
 JX2  plan-4  C24  0.020
 JX2  plan-4  C25  0.020
 JX2  plan-4  N3   0.020
 JX2  plan-4  O4   0.020

