# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 05:11:05 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8
#
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
 EJ4  EJ4  (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol  ligand  57  31  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EJ4
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
 EJ4  CAB  C  CR6   0   0.216   0.8356  -3.6307  -0.1399
 EJ4  CAC  C  CR56  0   0.350   0.5579  -2.4076   0.4505
 EJ4  CAE  C  CR15  0  -0.098   0.8020  -0.4665   1.5686
 EJ4  CAF  C  CR5   0   0.366   1.8937   0.2978   0.9169
 EJ4  CAG  C  CR5   0   0.003   1.7944   1.0114  -0.2412
 EJ4  CAH  C  CR56  0   0.029   3.0866   1.5701  -0.4877
 EJ4  CAI  C  CR16  0  -0.374   3.6183   2.3842  -1.4944
 EJ4  CAJ  C  CR16  0  -0.270   4.9476   2.7519  -1.4236
 EJ4  CAK  C  CR16  0  -0.283   5.7619   2.3216  -0.3623
 EJ4  CAL  C  CR16  0  -0.312   5.2653   1.5183   0.6462
 EJ4  CAM  C  CR56  0   0.336   3.9227   1.1492   0.5727
 EJ4  CAO  C  CH2   0  -0.515   0.5443   1.1139  -1.0452
 EJ4  CAP  C  CT    0   0.266  -0.6814   0.8748  -0.1656
 EJ4  CAR  C  CH1   0  -0.138  -1.9487   0.5796  -1.0062
 EJ4  CAV  C  CR5   0  -0.208  -0.5041  -0.3502   0.7538
 EJ4  CAW  C  CR56  0   0.013  -0.3633  -1.5560  -0.1125
 EJ4  CAX  C  CR6   0   0.076  -1.0100  -1.7940  -1.3019
 EJ4  CAY  C  CR16  0  -0.341  -0.7358  -3.0194  -1.9105
 EJ4  CAZ  C  CR16  0  -0.378   0.1523  -3.9191  -1.3266
 EJ4  NAN  N  NR15  0  -0.754   3.1698   0.3814   1.4111
 EJ4  NAS  N  NT    0  -0.443  -3.0625   0.6136  -0.0649
 EJ4  OAA  O  OH1   0  -0.632   1.7371  -4.4537   0.4371
 EJ4  OAD  O  O     0  -0.490   1.1292  -1.8867   1.5678
 EJ4  OAQ  O  OH1   0  -0.686  -0.9058   2.0442   0.5850
 EJ4  CBA  C  CH2   0  -0.540  -1.8479  -0.6896  -1.8886
 EJ4  CBB  C  CH2   0  -0.280  -4.3606   0.8256  -0.6810
 EJ4  CBC  C  CH1   0  -0.258  -5.3937   1.3267   0.2960
 EJ4  CBD  C  CH2   0  -0.478  -5.2805   2.7276   0.8057
 EJ4  CBE  C  CH2   0  -0.493  -6.3739   2.3672  -0.1553
 EJ4  H1   H  HCR5  0   0.273   0.6766  -0.1800   2.6156
 EJ4  H2   H  HCR6  0   0.241   2.9991   2.7235  -2.3161
 EJ4  H3   H  HCR6  0   0.246   5.3733   3.3804  -2.1952
 EJ4  H4   H  HCR6  0   0.250   6.7999   2.6266  -0.3336
 EJ4  H5   H  HCR6  0   0.258   5.8965   1.1879   1.4616
 EJ4  H6   H  HCH2  0   0.253   0.4533   2.1020  -1.5054
 EJ4  H7   H  HCH2  0   0.257   0.5704   0.3989  -1.8732
 EJ4  H8   H  HCH1  0   0.262  -2.0898   1.4286  -1.6835
 EJ4  H9   H  HCH2  0   0.214  -3.1639  -1.4654   0.3563
 EJ4  H10  H  HCH2  0   0.257  -3.8669  -0.4028   1.5621
 EJ4  H13  H  HCR6  0   0.249  -1.1992  -3.2814  -2.8540
 EJ4  H14  H  HCR6  0   0.268   0.3452  -4.8646  -1.8221
 EJ4  H15  H  HNR5  0   0.407   3.5003  -0.0559   2.2553
 EJ4  H17  H  HOH1  0   0.475   1.8335  -5.2567  -0.0863
 EJ4  H18  H  HOH1  0   0.436  -1.8591   2.0280   0.7788
 EJ4  H19  H  HCH2  0   0.266  -2.8553  -1.0456  -2.1233
 EJ4  H20  H  HCH2  0   0.263  -1.4158  -0.4025  -2.8515
 EJ4  H21  H  HCH2  0   0.231  -4.2347   1.5741  -1.4680
 EJ4  H22  H  HCH2  0   0.211  -4.7386  -0.0845  -1.1723
 EJ4  H23  H  HCH1  0   0.257  -5.7833   0.5923   0.9931
 EJ4  H24  H  HCH2  0   0.247  -5.5462   2.9264   1.8360
 EJ4  H25  H  HCH2  0   0.241  -4.4561   3.3268   0.4374
 EJ4  H26  H  HCH2  0   0.242  -6.2949   2.7291  -1.1736
 EJ4  H27  H  HCH2  0   0.248  -7.3890   2.3110   0.2164
 EJ4  CAT  C  CH2   0  -0.289  -3.0314  -0.4995   0.8682
 EJ4  CAU  C  CH2   0  -0.438  -1.7341  -0.4904   1.6636
 EJ4  H11  H  HCH2  0   0.244  -1.7476   0.3342   2.3815
 EJ4  H12  H  HCH2  0   0.251  -1.6635  -1.4106   2.2489

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
 EJ4  CAK  CAL  aromatic  1.382  0.020  1.382
 EJ4  CAK  CAJ  aromatic  1.405  0.020  1.405
 EJ4  CAL  CAM  aromatic  1.394  0.020  1.394
 EJ4  CAJ  CAI  aromatic  1.381  0.020  1.381
 EJ4  CAM  NAN  aromatic  1.364  0.020  1.364
 EJ4  CAM  CAH  aromatic  1.414  0.020  1.414
 EJ4  NAN  CAF  aromatic  1.371  0.020  1.371
 EJ4  CAI  CAH  aromatic  1.400  0.020  1.400
 EJ4  CAH  CAG  aromatic  1.429  0.020  1.429
 EJ4  CAF  CAG  aromatic  1.364  0.020  1.364
 EJ4  CAF  CAE  single    1.483  0.020  1.483
 EJ4  CAG  CAO  single    1.490  0.020  1.490
 EJ4  CAE  OAD  single    1.457  0.020  1.457
 EJ4  CAE  CAV  single    1.544  0.020  1.544
 EJ4  OAD  CAC  single    1.359  0.020  1.359
 EJ4  CAO  CAP  single    1.527  0.020  1.527
 EJ4  OAQ  CAP  single    1.408  0.020  1.408
 EJ4  CAP  CAV  single    1.542  0.020  1.542
 EJ4  CAP  CAR  single    1.549  0.020  1.549
 EJ4  CAV  CAW  single    1.491  0.020  1.491
 EJ4  CAV  CAU  single    1.536  0.020  1.536
 EJ4  CAC  CAW  aromatic  1.375  0.020  1.375
 EJ4  CAC  CAB  aromatic  1.386  0.020  1.386
 EJ4  OAA  CAB  single    1.350  0.020  1.350
 EJ4  CAW  CAX  aromatic  1.375  0.020  1.375
 EJ4  CAU  CAT  single    1.522  0.020  1.522
 EJ4  CAB  CAZ  aromatic  1.399  0.020  1.399
 EJ4  CAR  CBA  single    1.549  0.020  1.549
 EJ4  CAR  NAS  single    1.459  0.020  1.459
 EJ4  CAX  CBA  single    1.505  0.020  1.505
 EJ4  CAX  CAY  aromatic  1.395  0.020  1.395
 EJ4  CAZ  CAY  aromatic  1.392  0.020  1.392
 EJ4  NAS  CAT  single    1.453  0.020  1.453
 EJ4  NAS  CBB  single    1.452  0.020  1.452
 EJ4  CBB  CBC  single    1.508  0.020  1.508
 EJ4  CBD  CBC  single    1.495  0.020  1.495
 EJ4  CBD  CBE  single    1.500  0.020  1.500
 EJ4  CBC  CBE  single    1.499  0.020  1.499
 EJ4  CAE  H1   single    0.970  0.020  1.090
 EJ4  CAI  H2   single    0.930  0.020  1.080
 EJ4  CAJ  H3   single    0.930  0.020  1.080
 EJ4  CAK  H4   single    0.930  0.020  1.080
 EJ4  CAL  H5   single    0.930  0.020  1.080
 EJ4  CAO  H6   single    0.970  0.020  1.090
 EJ4  CAO  H7   single    0.970  0.020  1.090
 EJ4  CAR  H8   single    0.970  0.020  1.090
 EJ4  CAT  H9   single    0.970  0.020  1.090
 EJ4  CAT  H10  single    0.970  0.020  1.090
 EJ4  CAU  H11  single    0.970  0.020  1.090
 EJ4  CAU  H12  single    0.970  0.020  1.090
 EJ4  CAY  H13  single    0.930  0.020  1.080
 EJ4  CAZ  H14  single    0.930  0.020  1.080
 EJ4  NAN  H15  single    0.860  0.020  1.020
 EJ4  OAA  H17  single    0.850  0.020  0.980
 EJ4  OAQ  H18  single    0.850  0.020  0.980
 EJ4  CBA  H19  single    0.970  0.020  1.090
 EJ4  CBA  H20  single    0.970  0.020  1.090
 EJ4  CBB  H21  single    0.970  0.020  1.090
 EJ4  CBB  H22  single    0.970  0.020  1.090
 EJ4  CBC  H23  single    0.970  0.020  1.090
 EJ4  CBD  H24  single    0.970  0.020  1.090
 EJ4  CBD  H25  single    0.970  0.020  1.090
 EJ4  CBE  H26  single    0.970  0.020  1.090
 EJ4  CBE  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
 EJ4  OAA  CAB  CAZ  124.25  3.000
 EJ4  CAZ  CAB  CAC  116.44  3.000
 EJ4  OAA  CAB  CAC  119.31  3.000
 EJ4  OAD  CAC  CAW  112.39  3.000
 EJ4  CAW  CAC  CAB  120.41  3.000
 EJ4  OAD  CAC  CAB  127.18  3.000
 EJ4  H1   CAE  OAD  106.36  3.000
 EJ4  H1   CAE  CAV  112.88  3.000
 EJ4  OAD  CAE  CAV  105.25  3.000
 EJ4  H1   CAE  CAF  111.73  3.000
 EJ4  CAV  CAE  CAF  110.61  3.000
 EJ4  OAD  CAE  CAF  109.67  3.000
 EJ4  NAN  CAF  CAG  109.99  3.000
 EJ4  CAG  CAF  CAE  126.09  3.000
 EJ4  NAN  CAF  CAE  123.92  3.000
 EJ4  CAO  CAG  CAH  129.69  3.000
 EJ4  CAO  CAG  CAF  123.73  3.000
 EJ4  CAH  CAG  CAF  106.57  3.000
 EJ4  CAM  CAH  CAI  119.20  3.000
 EJ4  CAI  CAH  CAG  134.02  3.000
 EJ4  CAM  CAH  CAG  106.78  3.000
 EJ4  H2   CAI  CAJ  120.37  3.000
 EJ4  H2   CAI  CAH  120.71  3.000
 EJ4  CAJ  CAI  CAH  118.92  3.000
 EJ4  H3   CAJ  CAK  119.23  3.000
 EJ4  H3   CAJ  CAI  119.78  3.000
 EJ4  CAK  CAJ  CAI  120.99  3.000
 EJ4  H4   CAK  CAL  119.28  3.000
 EJ4  H4   CAK  CAJ  119.31  3.000
 EJ4  CAL  CAK  CAJ  121.41  3.000
 EJ4  H5   CAL  CAM  121.35  3.000
 EJ4  H5   CAL  CAK  121.17  3.000
 EJ4  CAM  CAL  CAK  117.48  3.000
 EJ4  NAN  CAM  CAL  130.41  3.000
 EJ4  NAN  CAM  CAH  107.59  3.000
 EJ4  CAL  CAM  CAH  122.00  3.000
 EJ4  H7   CAO  H6   105.90  3.000
 EJ4  H7   CAO  CAP  110.65  3.000
 EJ4  H6   CAO  CAP  108.48  3.000
 EJ4  H7   CAO  CAG  110.08  3.000
 EJ4  H6   CAO  CAG  111.04  3.000
 EJ4  CAP  CAO  CAG  110.59  3.000
 EJ4  OAQ  CAP  CAV  111.12  3.000
 EJ4  CAV  CAP  CAR  105.44  3.000
 EJ4  OAQ  CAP  CAR  108.50  3.000
 EJ4  CAR  CAP  CAO  111.95  3.000
 EJ4  CAV  CAP  CAO  112.05  3.000
 EJ4  OAQ  CAP  CAO  107.76  3.000
 EJ4  H8   CAR  CBA  106.93  3.000
 EJ4  H8   CAR  NAS  106.41  3.000
 EJ4  CBA  CAR  NAS  115.87  3.000
 EJ4  H8   CAR  CAP  107.05  3.000
 EJ4  NAS  CAR  CAP  105.67  3.000
 EJ4  CBA  CAR  CAP  114.33  3.000
 EJ4  CAW  CAV  CAU  110.23  3.000
 EJ4  CAU  CAV  CAP  109.49  3.000
 EJ4  CAW  CAV  CAP  107.87  3.000
 EJ4  CAU  CAV  CAE  110.97  3.000
 EJ4  CAW  CAV  CAE   99.54  3.000
 EJ4  CAP  CAV  CAE  118.15  3.000
 EJ4  CAX  CAW  CAV  126.74  3.000
 EJ4  CAX  CAW  CAC  124.21  3.000
 EJ4  CAV  CAW  CAC  109.03  3.000
 EJ4  CBA  CAX  CAY  125.71  3.000
 EJ4  CAY  CAX  CAW  115.91  3.000
 EJ4  CBA  CAX  CAW  118.17  3.000
 EJ4  H13  CAY  CAZ  118.80  3.000
 EJ4  H13  CAY  CAX  120.54  3.000
 EJ4  CAZ  CAY  CAX  120.65  3.000
 EJ4  H14  CAZ  CAY  119.01  3.000
 EJ4  H14  CAZ  CAB  118.69  3.000
 EJ4  CAY  CAZ  CAB  122.27  3.000
 EJ4  H15  NAN  CAM  125.38  3.000
 EJ4  H15  NAN  CAF  125.55  3.000
 EJ4  CAM  NAN  CAF  109.07  3.000
 EJ4  CBB  NAS  CAT  113.79  3.000
 EJ4  CBB  NAS  CAR  114.34  3.000
 EJ4  CAT  NAS  CAR  112.34  3.000
 EJ4  H17  OAA  CAB  110.04  3.000
 EJ4  CAE  OAD  CAC  106.24  3.000
 EJ4  H18  OAQ  CAP  104.40  3.000
 EJ4  H20  CBA  H19  105.09  3.000
 EJ4  H20  CBA  CAX  108.41  3.000
 EJ4  H19  CBA  CAX  110.94  3.000
 EJ4  H20  CBA  CAR  108.18  3.000
 EJ4  H19  CBA  CAR  109.21  3.000
 EJ4  CAX  CBA  CAR  114.54  3.000
 EJ4  H22  CBB  H21  106.51  3.000
 EJ4  H22  CBB  CBC  109.18  3.000
 EJ4  H21  CBB  CBC  108.53  3.000
 EJ4  H22  CBB  NAS  112.05  3.000
 EJ4  H21  CBB  NAS  107.59  3.000
 EJ4  CBC  CBB  NAS  112.71  3.000
 EJ4  H23  CBC  CBE  115.37  3.000
 EJ4  H23  CBC  CBD  116.25  3.000
 EJ4  CBE  CBC  CBD   60.11  3.000
 EJ4  H23  CBC  CBB  115.95  3.000
 EJ4  CBE  CBC  CBB  118.93  3.000
 EJ4  CBD  CBC  CBB  118.72  3.000
 EJ4  H25  CBD  H24  114.12  3.000
 EJ4  H25  CBD  CBE  118.02  3.000
 EJ4  H24  CBD  CBE  118.37  3.000
 EJ4  H25  CBD  CBC  117.38  3.000
 EJ4  H24  CBD  CBC  118.56  3.000
 EJ4  CBE  CBD  CBC   60.08  3.000
 EJ4  H27  CBE  H26  114.10  3.000
 EJ4  H27  CBE  CBD  118.44  3.000
 EJ4  H26  CBE  CBD  117.96  3.000
 EJ4  H27  CBE  CBC  118.28  3.000
 EJ4  H26  CBE  CBC  117.84  3.000
 EJ4  CBD  CBE  CBC   59.81  3.000
 EJ4  H10  CAT  H9   106.34  3.000
 EJ4  H10  CAT  NAS  108.93  3.000
 EJ4  H9   CAT  NAS  111.77  3.000
 EJ4  H10  CAT  CAU  108.66  3.000
 EJ4  H9   CAT  CAU  110.54  3.000
 EJ4  NAS  CAT  CAU  110.45  3.000
 EJ4  H12  CAU  H11  106.51  3.000
 EJ4  H12  CAU  CAV  110.02  3.000
 EJ4  H11  CAU  CAV  109.26  3.000
 EJ4  H12  CAU  CAT  109.26  3.000
 EJ4  H11  CAU  CAT  109.70  3.000
 EJ4  CAV  CAU  CAT  111.93  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
 EJ4  CONST_01  CAX  CAW  CAC  CAB     0.00   0.0  0
 EJ4  CONST_02  CAX  CAY  CAZ  CAB     0.00   0.0  0
 EJ4  CONST_03  CAY  CAX  CAW  CAC     0.00   0.0  0
 EJ4  CONST_04  CAY  CAZ  CAB  CAC     0.00   0.0  0
 EJ4  CONST_05  CAL  CAM  NAN  CAF   180.00   0.0  0
 EJ4  CONST_06  CAH  CAM  NAN  CAF     0.00   0.0  0
 EJ4  CONST_07  CAM  CAH  CAG  CAF     0.00   0.0  0
 EJ4  CONST_08  CAI  CAH  CAG  CAF   180.00   0.0  0
 EJ4  CONST_09  CAL  CAM  CAH  CAG   180.00   0.0  0
 EJ4  CONST_10  NAN  CAM  CAH  CAG     0.00   0.0  0
 EJ4  CONST_11  CAJ  CAI  CAH  CAG   180.00   0.0  0
 EJ4  CONST_12  CAM  NAN  CAF  CAG     0.00   0.0  0
 EJ4  CONST_13  CAK  CAL  CAM  CAH     0.00   0.0  0
 EJ4  CONST_14  CAK  CAJ  CAI  CAH     0.00   0.0  0
 EJ4  CONST_15  NAN  CAF  CAG  CAH     0.00   0.0  0
 EJ4  CONST_16  CAL  CAK  CAJ  CAI     0.00   0.0  0
 EJ4  CONST_17  CAL  CAM  CAH  CAI     0.00   0.0  0
 EJ4  CONST_18  NAN  CAM  CAH  CAI   180.00   0.0  0
 EJ4  CONST_19  CAM  CAL  CAK  CAJ     0.00   0.0  0
 EJ4  CONST_20  CAM  CAH  CAI  CAJ     0.00   0.0  0
 EJ4  CONST_21  NAN  CAM  CAL  CAK   180.00   0.0  0
 EJ4  CONST_22  CAZ  CAB  CAC  CAW     0.00   0.0  0
 EJ4  CONST_23  CAZ  CAY  CAX  CAW     0.00   0.0  0
 EJ4  CONST_24  OAA  CAB  CAC  CAW   180.00   0.0  0
 EJ4  CONST_25  OAA  CAB  CAZ  CAY   180.00   0.0  0
 EJ4  CONST_26  OAD  CAC  CAB  OAA     0.00   0.0  0
 EJ4  CONST_27  H13  CAY  CAZ  CAB   180.00   0.0  0
 EJ4  CONST_28  H14  CAZ  CAB  CAC   180.00   0.0  0
 EJ4  CONST_29  H15  NAN  CAF  CAE     0.00   0.0  0
 EJ4  CONST_30  H2   CAI  CAH  CAG     0.00   0.0  0
 EJ4  CONST_31  H5   CAL  CAM  CAH   180.00   0.0  0
 EJ4  CONST_32  H3   CAJ  CAI  CAH   180.00   0.0  0
 EJ4  CONST_33  H4   CAK  CAJ  CAI   180.00   0.0  0
 EJ4  Var_01    CAW  CAC  OAD  CAE   -14.30  30.0  1
 EJ4  Var_02    CAP  CAO  CAG  CAF    24.61  30.0  1
 EJ4  Var_03    CAW  CAX  CBA  CAR    -3.78  30.0  1
 EJ4  Var_04    CAU  CAT  NAS  CAR    59.00  30.0  3
 EJ4  Var_05    NAS  CAT  CAU  CAV   -49.58  30.0  3
 EJ4  Var_06    CBC  CBB  NAS  CAR  -160.05  30.0  3
 EJ4  Var_07    CBD  CBC  CBB  NAS    71.17  30.0  3
 EJ4  Var_08    CBE  CBD  CBC  CBB   108.74  30.0  1
 EJ4  Var_09    H26  CBE  CBD  CBC  -107.63  30.0  1

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
 EJ4  chir_01  CAE  CAF  OAD  CAV  positiv
 EJ4  chir_02  CAP  CAO  CAV  CAR  positiv
 EJ4  chir_03  CAR  NAS  CBA  CAP  positiv
 EJ4  chir_04  CAV  CAP  CAW  CAE  negativ
 EJ4  chir_05  CBC  CBB  CBD  CBE  both

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
 EJ4  plan-1  CAE  0.020
 EJ4  plan-1  CAF  0.020
 EJ4  plan-1  CAG  0.020
 EJ4  plan-1  CAH  0.020
 EJ4  plan-1  CAI  0.020
 EJ4  plan-1  CAJ  0.020
 EJ4  plan-1  CAK  0.020
 EJ4  plan-1  CAL  0.020
 EJ4  plan-1  CAM  0.020
 EJ4  plan-1  CAO  0.020
 EJ4  plan-1  NAN  0.020
 EJ4  plan-1  H2   0.020
 EJ4  plan-1  H3   0.020
 EJ4  plan-1  H4   0.020
 EJ4  plan-1  H5   0.020
 EJ4  plan-1  H15  0.020
 EJ4  plan-2  CAB  0.020
 EJ4  plan-2  CAC  0.020
 EJ4  plan-2  CAV  0.020
 EJ4  plan-2  CAW  0.020
 EJ4  plan-2  CAX  0.020
 EJ4  plan-2  CAY  0.020
 EJ4  plan-2  CAZ  0.020
 EJ4  plan-2  OAA  0.020
 EJ4  plan-2  OAD  0.020
 EJ4  plan-2  CBA  0.020
 EJ4  plan-2  H13  0.020
 EJ4  plan-2  H14  0.020

