# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 07:35:15 2022
#   Inital geometry file: a 123 line input string
#   Ligand name: (4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2c3ccc(\C=C\C)cc3C(C)(C)c2c1
#
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
 ZFJ  ZFJ  "(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine"
  ligand  50  23  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZFJ
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
 ZFJ  C10  C  CR16  0  -0.350  -29.5319  16.7957   7.6630
 ZFJ  C13  C  CR16  0  -0.423  -27.3866  18.4231   8.4356
 ZFJ  C15  C  CH3   0  -0.627  -27.2667  17.9541  11.6033
 ZFJ  C17  C  CH2   0  -0.328  -29.6059  11.7411  13.2330
 ZFJ  C20  C  CH3   0  -0.667  -26.3470  12.5300  13.6981
 ZFJ  C21  C  C1    0  -0.280  -27.7225  19.8258   6.3668
 ZFJ  C22  C  C1    0  -0.234  -26.6982  20.6702   6.5120
 ZFJ  C01  C  CR56  0   0.158  -28.0324  15.6806  10.8346
 ZFJ  C02  C  CR16  0  -0.456  -27.9335  14.8403  11.9207
 ZFJ  C03  C  CR6   0   0.416  -28.8210  13.7495  12.0581
 ZFJ  C04  C  CR16  0  -0.359  -29.7843  13.5656  11.0381
 ZFJ  C05  C  CR16  0  -0.342  -29.8739  14.4220   9.9541
 ZFJ  C06  C  CR56  0   0.062  -28.9959  15.4911   9.8414
 ZFJ  C07  C  CR56  0   0.093  -28.8367  16.5283   8.8335
 ZFJ  C08  C  CR56  0   0.157  -27.7658  17.3509   9.2112
 ZFJ  C09  C  CR5   0  -0.232  -27.1596  16.8791  10.5185
 ZFJ  C11  C  CR16  0  -0.323  -29.1448  17.8796   6.8851
 ZFJ  C12  C  CR6   0   0.144  -28.0750  18.7068   7.2455
 ZFJ  C14  C  CH3   0  -0.626  -25.6986  16.4584  10.3344
 ZFJ  C18  C  CH3   0  -0.664  -29.1427  10.5557  12.3928
 ZFJ  C19  C  CH2   0  -0.327  -27.7095  13.0603  14.1326
 ZFJ  C23  C  CH3   0  -0.705  -26.3898  21.7890   5.5751
 ZFJ  N16  N  NT    0  -0.510  -28.7640  12.9187  13.1471
 ZFJ  H1   H  HCR6  0   0.239  -30.3651  16.1771   7.3513
 ZFJ  H2   H  HCR6  0   0.238  -26.5570  19.0447   8.7531
 ZFJ  H3   H  HCH3  0   0.234  -26.8810  17.5814  12.5537
 ZFJ  H4   H  HCH3  0   0.234  -26.6845  18.8352  11.3285
 ZFJ  H5   H  HCH3  0   0.231  -28.3011  18.2643  11.7548
 ZFJ  H6   H  HCH2  0   0.240  -30.6331  12.0043  12.9701
 ZFJ  H7   H  HCH2  0   0.250  -29.6437  11.4450  14.2816
 ZFJ  H8   H  HCH3  0   0.230  -25.6135  12.6944  14.4884
 ZFJ  H9   H  HCH3  0   0.232  -26.3859  11.4601  13.4953
 ZFJ  H10  H  HCH3  0   0.230  -25.9844  13.0297  12.7997
 ZFJ  H11  H  H     0   0.235  -28.3761  19.9581   5.5076
 ZFJ  H12  H  H     0   0.241  -26.0213  20.5623   7.3548
 ZFJ  H13  H  HCR6  0   0.254  -27.1649  15.0291  12.6578
 ZFJ  H14  H  HCR6  0   0.258  -30.4774  12.7385  11.0855
 ZFJ  H15  H  HCR6  0   0.240  -30.6307  14.2393   9.2001
 ZFJ  H16  H  HCR6  0   0.245  -29.6845  18.0925   5.9696
 ZFJ  H17  H  HCH3  0   0.234  -25.2956  16.0520  11.2637
 ZFJ  H18  H  HCH3  0   0.231  -25.5998  15.6963   9.5605
 ZFJ  H19  H  HCH3  0   0.234  -25.0839  17.3134  10.0478
 ZFJ  H20  H  HCH3  0   0.229  -29.8510   9.7318  12.4886
 ZFJ  H21  H  HCH3  0   0.228  -29.0712  10.8099  11.3351
 ZFJ  H22  H  HCH3  0   0.231  -28.1676  10.1939  12.7180
 ZFJ  H23  H  HCH2  0   0.240  -27.6225  14.1087  14.4296
 ZFJ  H24  H  HCH2  0   0.252  -28.0312  12.5310  15.0298
 ZFJ  H25  H  HCH3  0   0.238  -25.3901  21.6788   5.1484
 ZFJ  H26  H  HCH3  0   0.237  -27.1039  21.8407   4.7533
 ZFJ  H27  H  HCH3  0   0.238  -26.3981  22.7504   6.0939

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
 ZFJ  C23  C22  single    1.492  0.020  1.492
 ZFJ  C21  C22  double    1.335  0.020  1.335
 ZFJ  C21  C12  single    1.466  0.020  1.466
 ZFJ  C11  C12  aromatic  1.399  0.020  1.399
 ZFJ  C11  C10  aromatic  1.389  0.020  1.389
 ZFJ  C12  C13  aromatic  1.404  0.020  1.404
 ZFJ  C10  C07  aromatic  1.387  0.020  1.387
 ZFJ  C13  C08  aromatic  1.377  0.020  1.377
 ZFJ  C07  C08  aromatic  1.402  0.020  1.402
 ZFJ  C07  C06  aromatic  1.455  0.020  1.455
 ZFJ  C08  C09  single    1.516  0.020  1.516
 ZFJ  C06  C05  aromatic  1.388  0.020  1.388
 ZFJ  C06  C01  aromatic  1.397  0.020  1.397
 ZFJ  C05  C04  aromatic  1.384  0.020  1.384
 ZFJ  C14  C09  single    1.532  0.020  1.532
 ZFJ  C09  C01  single    1.516  0.020  1.516
 ZFJ  C09  C15  single    1.531  0.020  1.531
 ZFJ  C01  C02  aromatic  1.377  0.020  1.377
 ZFJ  C04  C03  aromatic  1.415  0.020  1.415
 ZFJ  C02  C03  aromatic  1.413  0.020  1.413
 ZFJ  C03  N16  single    1.371  0.020  1.371
 ZFJ  C18  C17  single    1.525  0.020  1.525
 ZFJ  N16  C17  single    1.450  0.020  1.450
 ZFJ  N16  C19  single    1.450  0.020  1.450
 ZFJ  C20  C19  single    1.525  0.020  1.525
 ZFJ  C10  H1   single    0.930  0.020  1.080
 ZFJ  C13  H2   single    0.930  0.020  1.080
 ZFJ  C15  H3   single    0.970  0.020  1.090
 ZFJ  C15  H4   single    0.970  0.020  1.090
 ZFJ  C15  H5   single    0.970  0.020  1.090
 ZFJ  C17  H6   single    0.970  0.020  1.090
 ZFJ  C17  H7   single    0.970  0.020  1.090
 ZFJ  C20  H8   single    0.970  0.020  1.090
 ZFJ  C20  H9   single    0.970  0.020  1.090
 ZFJ  C20  H10  single    0.970  0.020  1.090
 ZFJ  C21  H11  single    0.930  0.020  1.080
 ZFJ  C22  H12  single    0.930  0.020  1.080
 ZFJ  C02  H13  single    0.930  0.020  1.080
 ZFJ  C04  H14  single    0.930  0.020  1.080
 ZFJ  C05  H15  single    0.930  0.020  1.080
 ZFJ  C11  H16  single    0.930  0.020  1.080
 ZFJ  C14  H17  single    0.970  0.020  1.090
 ZFJ  C14  H18  single    0.970  0.020  1.090
 ZFJ  C14  H19  single    0.970  0.020  1.090
 ZFJ  C18  H20  single    0.970  0.020  1.090
 ZFJ  C18  H21  single    0.970  0.020  1.090
 ZFJ  C18  H22  single    0.970  0.020  1.090
 ZFJ  C19  H23  single    0.970  0.020  1.090
 ZFJ  C19  H24  single    0.970  0.020  1.090
 ZFJ  C23  H25  single    0.970  0.020  1.090
 ZFJ  C23  H26  single    0.970  0.020  1.090
 ZFJ  C23  H27  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
 ZFJ  H1   C10  C11  119.91  3.000
 ZFJ  H1   C10  C07  121.20  3.000
 ZFJ  C11  C10  C07  118.90  3.000
 ZFJ  H2   C13  C12  120.51  3.000
 ZFJ  H2   C13  C08  119.49  3.000
 ZFJ  C12  C13  C08  120.00  3.000
 ZFJ  H5   C15  H4   108.14  3.000
 ZFJ  H5   C15  H3   108.14  3.000
 ZFJ  H4   C15  H3   107.85  3.000
 ZFJ  H5   C15  C09  111.37  3.000
 ZFJ  H4   C15  C09  110.56  3.000
 ZFJ  H3   C15  C09  110.65  3.000
 ZFJ  H7   C17  H6   105.33  3.000
 ZFJ  H7   C17  N16  107.32  3.000
 ZFJ  H6   C17  N16  109.63  3.000
 ZFJ  H7   C17  C18  109.23  3.000
 ZFJ  H6   C17  C18  109.89  3.000
 ZFJ  N16  C17  C18  114.98  3.000
 ZFJ  H10  C20  H9   107.97  3.000
 ZFJ  H10  C20  H8   107.72  3.000
 ZFJ  H9   C20  H8   107.87  3.000
 ZFJ  H10  C20  C19  111.87  3.000
 ZFJ  H9   C20  C19  111.26  3.000
 ZFJ  H8   C20  C19  109.99  3.000
 ZFJ  H11  C21  C12  114.96  3.000
 ZFJ  H11  C21  C22  118.03  3.000
 ZFJ  C12  C21  C22  127.01  3.000
 ZFJ  H12  C22  C23  115.66  3.000
 ZFJ  H12  C22  C21  119.97  3.000
 ZFJ  C23  C22  C21  124.37  3.000
 ZFJ  C09  C01  C06  110.87  3.000
 ZFJ  C09  C01  C02  127.28  3.000
 ZFJ  C06  C01  C02  121.85  3.000
 ZFJ  H13  C02  C03  120.99  3.000
 ZFJ  H13  C02  C01  118.82  3.000
 ZFJ  C03  C02  C01  120.18  3.000
 ZFJ  N16  C03  C04  121.47  3.000
 ZFJ  N16  C03  C02  121.27  3.000
 ZFJ  C04  C03  C02  117.25  3.000
 ZFJ  H14  C04  C05  117.81  3.000
 ZFJ  H14  C04  C03  120.31  3.000
 ZFJ  C05  C04  C03  121.88  3.000
 ZFJ  H15  C05  C06  121.00  3.000
 ZFJ  H15  C05  C04  119.06  3.000
 ZFJ  C06  C05  C04  119.94  3.000
 ZFJ  C07  C06  C05  132.41  3.000
 ZFJ  C05  C06  C01  118.89  3.000
 ZFJ  C07  C06  C01  108.69  3.000
 ZFJ  C08  C07  C06  108.37  3.000
 ZFJ  C06  C07  C10  131.84  3.000
 ZFJ  C08  C07  C10  119.79  3.000
 ZFJ  C09  C08  C07  110.79  3.000
 ZFJ  C09  C08  C13  128.17  3.000
 ZFJ  C07  C08  C13  121.03  3.000
 ZFJ  C14  C09  C08  111.30  3.000
 ZFJ  C14  C09  C01  110.93  3.000
 ZFJ  C08  C09  C01  101.28  3.000
 ZFJ  C01  C09  C15  111.54  3.000
 ZFJ  C14  C09  C15  110.16  3.000
 ZFJ  C08  C09  C15  111.38  3.000
 ZFJ  H16  C11  C12  118.82  3.000
 ZFJ  H16  C11  C10  119.18  3.000
 ZFJ  C12  C11  C10  122.00  3.000
 ZFJ  C11  C12  C21  118.73  3.000
 ZFJ  C11  C12  C13  118.28  3.000
 ZFJ  C21  C12  C13  122.99  3.000
 ZFJ  H19  C14  H18  108.06  3.000
 ZFJ  H19  C14  H17  107.90  3.000
 ZFJ  H18  C14  H17  108.09  3.000
 ZFJ  H19  C14  C09  110.71  3.000
 ZFJ  H18  C14  C09  111.32  3.000
 ZFJ  H17  C14  C09  110.62  3.000
 ZFJ  H22  C18  H21  107.95  3.000
 ZFJ  H22  C18  H20  107.70  3.000
 ZFJ  H21  C18  H20  107.70  3.000
 ZFJ  H22  C18  C17  111.43  3.000
 ZFJ  H21  C18  C17  111.92  3.000
 ZFJ  H20  C18  C17  109.97  3.000
 ZFJ  H24  C19  H23  105.40  3.000
 ZFJ  H24  C19  N16  107.29  3.000
 ZFJ  H23  C19  N16  109.64  3.000
 ZFJ  H24  C19  C20  109.22  3.000
 ZFJ  H23  C19  C20  109.87  3.000
 ZFJ  N16  C19  C20  114.96  3.000
 ZFJ  H27  C23  H26  108.14  3.000
 ZFJ  H27  C23  H25  106.33  3.000
 ZFJ  H26  C23  H25  108.05  3.000
 ZFJ  H27  C23  C22  111.11  3.000
 ZFJ  H26  C23  C22  111.95  3.000
 ZFJ  H25  C23  C22  111.03  3.000
 ZFJ  C19  N16  C03  120.72  3.000
 ZFJ  C19  N16  C17  117.46  3.000
 ZFJ  C03  N16  C17  121.01  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
 ZFJ  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 ZFJ  CONST_02  C13  C08  C07  C10     0.00   0.0  0
 ZFJ  CONST_03  C05  C06  C07  C10     0.00   0.0  0
 ZFJ  CONST_04  C01  C06  C07  C10   180.00   0.0  0
 ZFJ  CONST_05  C06  C07  C08  C13   180.00   0.0  0
 ZFJ  CONST_06  C01  C09  C08  C13   180.00   0.0  0
 ZFJ  CONST_07  C08  C07  C06  C01     0.00   0.0  0
 ZFJ  CONST_08  C04  C05  C06  C01     0.00   0.0  0
 ZFJ  CONST_09  C07  C08  C09  C01     0.00   0.0  0
 ZFJ  CONST_10  C04  C03  C02  C01     0.00   0.0  0
 ZFJ  CONST_11  C07  C06  C01  C02   180.00   0.0  0
 ZFJ  CONST_12  C05  C06  C01  C02     0.00   0.0  0
 ZFJ  CONST_13  C08  C09  C01  C02   180.00   0.0  0
 ZFJ  CONST_14  C05  C04  C03  C02     0.00   0.0  0
 ZFJ  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 ZFJ  CONST_16  C06  C01  C02  C03     0.00   0.0  0
 ZFJ  CONST_17  C07  C06  C05  C04   180.00   0.0  0
 ZFJ  CONST_18  C08  C07  C06  C05   180.00   0.0  0
 ZFJ  CONST_19  C11  C10  C07  C06   180.00   0.0  0
 ZFJ  CONST_20  C08  C09  C01  C06     0.00   0.0  0
 ZFJ  CONST_21  C12  C11  C10  C07     0.00   0.0  0
 ZFJ  CONST_22  C12  C13  C08  C07     0.00   0.0  0
 ZFJ  CONST_23  C11  C12  C13  C08     0.00   0.0  0
 ZFJ  CONST_24  C11  C10  C07  C08     0.00   0.0  0
 ZFJ  CONST_25  C21  C12  C11  C10   180.00   0.0  0
 ZFJ  CONST_26  C08  C13  C12  C21   180.00   0.0  0
 ZFJ  CONST_27  N16  C03  C02  C01   180.00   0.0  0
 ZFJ  CONST_28  N16  C03  C04  C05   180.00   0.0  0
 ZFJ  CONST_29  H16  C11  C12  C13   180.00   0.0  0
 ZFJ  CONST_30  H15  C05  C06  C01   180.00   0.0  0
 ZFJ  CONST_31  H14  C04  C03  C02   180.00   0.0  0
 ZFJ  CONST_32  H15  C05  C04  C03   180.00   0.0  0
 ZFJ  CONST_33  H13  C02  C03  C04   180.00   0.0  0
 ZFJ  CONST_34  H1   C10  C07  C06     0.00   0.0  0
 ZFJ  CONST_35  H14  C04  C05  C06   180.00   0.0  0
 ZFJ  CONST_36  H13  C02  C01  C06   180.00   0.0  0
 ZFJ  CONST_37  H16  C11  C10  C07   180.00   0.0  0
 ZFJ  CONST_38  H2   C13  C08  C07   180.00   0.0  0
 ZFJ  CONST_39  H15  C05  C06  C07     0.00   0.0  0
 ZFJ  CONST_40  H1   C10  C07  C08   180.00   0.0  0
 ZFJ  CONST_41  H2   C13  C08  C09     0.00   0.0  0
 ZFJ  CONST_42  H13  C02  C01  C09     0.00   0.0  0
 ZFJ  CONST_43  H2   C13  C12  C11   180.00   0.0  0
 ZFJ  CONST_44  H1   C10  C11  C12   180.00   0.0  0
 ZFJ  CONST_45  C04  C03  N16  C17     0.00   0.0  0
 ZFJ  CONST_46  C02  C03  N16  C17   180.00   0.0  0
 ZFJ  CONST_47  C19  N16  C03  C02     0.00   0.0  0
 ZFJ  CONST_48  C19  N16  C03  C04   180.00   0.0  0
 ZFJ  Var_01    C14  C09  C08  C13   -62.25  30.0  1
 ZFJ  Var_02    C15  C09  C08  C13    61.11  30.0  1
 ZFJ  Var_03    C07  C08  C09  C15  -118.85  30.0  1
 ZFJ  Var_04    C06  C01  C09  C15   118.91  30.0  1
 ZFJ  Var_05    C02  C01  C09  C15   -61.97  30.0  1
 ZFJ  Var_06    C14  C09  C01  C02    61.23  30.0  1
 ZFJ  Var_07    C14  C09  C01  C06  -117.88  30.0  1
 ZFJ  Var_08    C14  C09  C08  C07   117.79  30.0  1
 ZFJ  Var_09    C22  C21  C12  C13     3.66  30.0  3
 ZFJ  Var_10    C11  C12  C21  C22  -176.26  30.0  2
 ZFJ  Var_11    H11  C21  C12  C13  -176.79  30.0  3
 ZFJ  Var_12    H17  C14  C09  C01   -63.86  30.0  3
 ZFJ  Var_13    H18  C14  C09  C01    56.35  30.0  3
 ZFJ  Var_14    H19  C14  C09  C01   176.57  30.0  3
 ZFJ  Var_15    H3   C15  C09  C01    64.29  30.0  3
 ZFJ  Var_16    H4   C15  C09  C01  -176.29  30.0  3
 ZFJ  Var_17    H5   C15  C09  C01   -56.03  30.0  3
 ZFJ  Var_18    H17  C14  C09  C08  -175.81  30.0  3
 ZFJ  Var_19    H18  C14  C09  C08   -55.61  30.0  3
 ZFJ  Var_20    H19  C14  C09  C08    64.62  30.0  3
 ZFJ  Var_21    H3   C15  C09  C08   176.65  30.0  3
 ZFJ  Var_22    H4   C15  C09  C08   -63.93  30.0  3
 ZFJ  Var_23    H5   C15  C09  C08    56.33  30.0  3
 ZFJ  Var_24    H11  C21  C12  C11     3.29  30.0  3
 ZFJ  Var_25    C23  C22  C21  C12   179.71   0.0  2
 ZFJ  Var_26    C03  N16  C19  C20   -75.59  30.0  2
 ZFJ  Var_27    C18  C17  N16  C03    77.25  30.0  3
 ZFJ  Var_28    H12  C22  C21  C12    -0.02   0.0  2
 ZFJ  Var_29    H17  C14  C09  C15    60.14  30.0  3
 ZFJ  Var_30    H18  C14  C09  C15  -179.66  30.0  3
 ZFJ  Var_31    H19  C14  C09  C15   -59.43  30.0  3
 ZFJ  Var_32    H6   C17  N16  C03   -47.13  30.0  3
 ZFJ  Var_33    H7   C17  N16  C03  -161.03  30.0  3
 ZFJ  Var_34    H23  C19  N16  C03    48.76  30.0  3
 ZFJ  Var_35    H24  C19  N16  C03   162.73  30.0  3
 ZFJ  Var_36    H3   C15  C09  C14   -59.35  30.0  3
 ZFJ  Var_37    H4   C15  C09  C14    60.07  30.0  3
 ZFJ  Var_38    H5   C15  C09  C14  -179.67  30.0  3
 ZFJ  Var_39    C20  C19  N16  C17    94.17  30.0  3
 ZFJ  Var_40    C19  N16  C17  C18   -92.47  30.0  2
 ZFJ  Var_41    H11  C21  C22  C23     0.17   0.0  2
 ZFJ  Var_42    H23  C19  N16  C17  -141.49  30.0  3
 ZFJ  Var_43    H24  C19  N16  C17   -27.51  30.0  3
 ZFJ  Var_44    H25  C23  C22  C21  -120.68  30.0  3
 ZFJ  Var_45    H26  C23  C22  C21     0.17  30.0  3
 ZFJ  Var_46    H27  C23  C22  C21   121.20  30.0  3
 ZFJ  Var_47    H6   C17  N16  C19   143.15  30.0  3
 ZFJ  Var_48    H7   C17  N16  C19    29.25  30.0  3
 ZFJ  Var_49    H20  C18  C17  N16  -177.91  30.0  3
 ZFJ  Var_50    H21  C18  C17  N16   -58.25  30.0  3
 ZFJ  Var_51    H22  C18  C17  N16    62.74  30.0  3
 ZFJ  Var_52    H8   C20  C19  N16   178.89  30.0  3
 ZFJ  Var_53    H9   C20  C19  N16   -61.64  30.0  3
 ZFJ  Var_54    H10  C20  C19  N16    59.22  30.0  3
 ZFJ  Var_55    H12  C22  C21  H11  -179.55   0.0  2

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
 ZFJ  plan-1  C10  0.020
 ZFJ  plan-1  C13  0.020
 ZFJ  plan-1  C21  0.020
 ZFJ  plan-1  C01  0.020
 ZFJ  plan-1  C02  0.020
 ZFJ  plan-1  C03  0.020
 ZFJ  plan-1  C04  0.020
 ZFJ  plan-1  C05  0.020
 ZFJ  plan-1  C06  0.020
 ZFJ  plan-1  C07  0.020
 ZFJ  plan-1  C08  0.020
 ZFJ  plan-1  C09  0.020
 ZFJ  plan-1  C11  0.020
 ZFJ  plan-1  C12  0.020
 ZFJ  plan-1  N16  0.020
 ZFJ  plan-1  H1   0.020
 ZFJ  plan-1  H2   0.020
 ZFJ  plan-1  H13  0.020
 ZFJ  plan-1  H14  0.020
 ZFJ  plan-1  H15  0.020
 ZFJ  plan-1  H16  0.020
 ZFJ  plan-2  C17  0.020
 ZFJ  plan-2  C03  0.020
 ZFJ  plan-2  C19  0.020
 ZFJ  plan-2  N16  0.020
 ZFJ  plan-3  C21  0.020
 ZFJ  plan-3  C22  0.020
 ZFJ  plan-3  C12  0.020
 ZFJ  plan-3  C23  0.020
 ZFJ  plan-3  H11  0.020
 ZFJ  plan-3  H12  0.020

