# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:19:23 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N
#
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
 1NJ  1NJ  '2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid'  ligand  69  39  .  2021-08-03  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1NJ
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
 1NJ  O1   O  O      0  -0.448  -1.1957   0.6048  -0.5440
 1NJ  C2   C  C      0   0.513  -2.1871  -0.0954  -0.4774
 1NJ  N3   N  NH1    0  -0.753  -3.4523   0.3618  -0.3120
 1NJ  C5   C  CR6    0   0.385  -3.9067   1.6680  -0.1793
 1NJ  C6   C  CR16   0  -0.342  -5.2929   1.8517  -0.1135
 1NJ  C8   C  CR16   0  -0.263  -5.8354   3.1118   0.0265
 1NJ  C10  C  CR6    0   0.033  -5.0193   4.2403   0.0970
 1NJ  C11  C  C      0   0.334  -5.6320   5.5851   0.2550
 1NJ  N12  N  NH2    0  -0.826  -4.8314   6.6393  -0.0839
 1NJ  N15  N  N      0  -0.655  -6.8159   5.6689   0.7310
 1NJ  C17  C  CR16   0  -0.282  -3.6420   4.0506   0.0379
 1NJ  C19  C  CR16   0  -0.307  -3.0803   2.7895  -0.0968
 1NJ  C21  C  CR6    0   0.141  -2.1207  -1.5891  -0.6039
 1NJ  N22  N  N      0  -0.524  -3.2691  -2.1813  -0.9244
 1NJ  C23  C  CR6    0   0.526  -3.3138  -3.4823  -1.0906
 1NJ  O24  O  O2     0  -0.471  -4.4655  -4.0750  -1.4074
 1NJ  C25  C  CH3    0  -0.420  -5.6192  -3.2599  -1.5586
 1NJ  C29  C  CR16   0  -0.387  -2.1804  -4.2870  -0.9514
 1NJ  C31  C  CR16   0  -0.173  -1.0015  -3.6675  -0.6049
 1NJ  C33  C  CR6    0   0.052  -0.9379  -2.2845  -0.4047
 1NJ  C34  C  CR6    0   0.056   0.3644  -1.6926  -0.0149
 1NJ  C35  C  CR16   0  -0.284   1.4108  -1.8466  -0.9225
 1NJ  C37  C  CR16   0  -0.297   2.6879  -1.3902  -0.6435
 1NJ  C39  C  CR6    0  -0.107   0.6144  -1.0669   1.2161
 1NJ  C40  C  C      0   0.390  -0.4528  -0.8570   2.2914
 1NJ  O41  O  O      0  -0.578  -1.5302  -1.4611   2.1487
 1NJ  O43  O  OC    -1  -0.585  -0.1423  -0.1000   3.2308
 1NJ  C44  C  CR16   0  -0.319   1.9048  -0.6292   1.4845
 1NJ  C46  C  CR6    0  -0.021   2.9465  -0.7698   0.5736
 1NJ  C47  C  C      0   0.527   4.3102  -0.3001   0.9654
 1NJ  O48  O  O      0  -0.492   4.6520  -0.2705   2.1411
 1NJ  N49  N  NH1    0  -0.651   5.1070   0.0731  -0.0508
 1NJ  C51  C  CH1    0  -0.078   6.4823   0.5074   0.0949
 1NJ  C53  C  CH2    0  -0.163   6.6151   1.9090  -0.4884
 1NJ  O56  O  OH1    0  -0.666   6.1871   1.9231  -1.8323
 1NJ  C58  C  CT     0  -0.079   7.4826  -0.5691  -0.4084
 1NJ  C59  C  CH3    0  -0.658   8.9121  -0.0758  -0.1762
 1NJ  C63  C  CH3    0  -0.645   7.2719  -1.8407   0.4209
 1NJ  C67  C  CH3    0  -0.646   7.2987  -0.9187  -1.8861
 1NJ  H1   H  HNH1   0   0.415  -4.1607  -0.3600  -0.3489
 1NJ  H2   H  HCR6   0   0.266  -5.9528   0.9942  -0.1733
 1NJ  H3   H  HCR6   0   0.258  -6.9096   3.2269   0.0743
 1NJ  H4   H  HNH2   0   0.394  -4.1266   6.5009  -0.7889
 1NJ  H5   H  HNH2   0   0.390  -5.2619   7.5496  -0.1204
 1NJ  H6   H  H      0   0.322  -7.1293   6.6352   0.7624
 1NJ  H7   H  HCR6   0   0.257  -2.9667   4.8927   0.1174
 1NJ  H8   H  HCR6   0   0.282  -2.0079   2.6942  -0.1286
 1NJ  H9   H  HCH3   0   0.230  -5.8890  -2.7642  -0.6246
 1NJ  H10  H  HCH3   0   0.232  -5.4819  -2.5022  -2.3309
 1NJ  H11  H  HCH3   0   0.249  -6.4222  -3.9316  -1.8506
 1NJ  H12  H  HCR6   0   0.278  -2.2342  -5.3568  -1.0994
 1NJ  H13  H  HCR6   0   0.270  -0.1100  -4.2660  -0.4662
 1NJ  H14  H  HCR6   0   0.253   1.2230  -2.3346  -1.8713
 1NJ  H15  H  HCR6   0   0.252   3.4714  -1.5559  -1.3727
 1NJ  H17  H  HCR6   0   0.246   2.0984  -0.1594   2.4389
 1NJ  H18  H  HNH1   0   0.396   4.7017   0.1655  -0.9683
 1NJ  H19  H  HCH1   0   0.256   6.6696   0.6231   1.1655
 1NJ  H20  H  HCH2   0   0.216   5.9995   2.5772   0.1253
 1NJ  H21  H  HCH2   0   0.208   7.6501   2.2536  -0.3857
 1NJ  H22  H  HOH1   0   0.460   6.0665   2.8385  -2.0993
 1NJ  H23  H  HCH3   0   0.225   9.0635   0.2384   0.8594
 1NJ  H24  H  HCH3   0   0.232   9.6265  -0.8750  -0.3824
 1NJ  H25  H  HCH3   0   0.229   9.1745   0.7617  -0.8240
 1NJ  H26  H  HCH3   0   0.226   6.2858  -2.2760   0.2557
 1NJ  H27  H  HCH3   0   0.228   8.0088  -2.5971   0.1434
 1NJ  H28  H  HCH3   0   0.222   7.3817  -1.6479   1.4902
 1NJ  H29  H  HCH3   0   0.232   7.5386  -0.0848  -2.5432
 1NJ  H30  H  HCH3   0   0.221   7.9552  -1.7495  -2.1538
 1NJ  H31  H  HCH3   0   0.215   6.2771  -1.2365  -2.1039

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
 1NJ  O56  C53  single    1.410  0.020  1.410
 1NJ  C53  C51  single    1.524  0.020  1.524
 1NJ  O41  C40  deloc     1.243  0.020  1.243
 1NJ  C63  C58  single    1.533  0.020  1.533
 1NJ  C29  C31  aromatic  1.376  0.020  1.376
 1NJ  C29  C23  aromatic  1.397  0.020  1.397
 1NJ  C31  C33  aromatic  1.399  0.020  1.399
 1NJ  C51  N49  single    1.450  0.020  1.450
 1NJ  C51  C58  single    1.553  0.020  1.553
 1NJ  N49  C47  single    1.344  0.020  1.344
 1NJ  O24  C23  single    1.333  0.020  1.333
 1NJ  O24  C25  single    1.421  0.020  1.421
 1NJ  C40  C39  single    1.529  0.020  1.529
 1NJ  C40  O43  deloc     1.246  0.020  1.246
 1NJ  C58  C67  single    1.530  0.020  1.530
 1NJ  C58  C59  single    1.530  0.020  1.530
 1NJ  C23  N22  aromatic  1.312  0.020  1.312
 1NJ  C39  C44  aromatic  1.389  0.020  1.389
 1NJ  C39  C34  aromatic  1.403  0.020  1.403
 1NJ  C33  C34  single    1.483  0.020  1.483
 1NJ  C33  C21  aromatic  1.386  0.020  1.386
 1NJ  C44  C46  aromatic  1.391  0.020  1.391
 1NJ  C34  C35  aromatic  1.394  0.020  1.394
 1NJ  C46  C47  single    1.495  0.020  1.495
 1NJ  C46  C37  aromatic  1.390  0.020  1.390
 1NJ  C47  O48  double    1.225  0.020  1.225
 1NJ  C35  C37  aromatic  1.385  0.020  1.385
 1NJ  N22  C21  aromatic  1.331  0.020  1.331
 1NJ  C21  C2   single    1.500  0.020  1.500
 1NJ  C2   N3   single    1.355  0.020  1.355
 1NJ  C2   O1   double    1.216  0.020  1.216
 1NJ  N3   C5   single    1.389  0.020  1.389
 1NJ  C19  C5   aromatic  1.396  0.020  1.396
 1NJ  C19  C17  aromatic  1.387  0.020  1.387
 1NJ  C5   C6   aromatic  1.400  0.020  1.400
 1NJ  C17  C10  aromatic  1.392  0.020  1.392
 1NJ  C6   C8   aromatic  1.379  0.020  1.379
 1NJ  C10  C8   aromatic  1.394  0.020  1.394
 1NJ  C10  C11  single    1.486  0.020  1.486
 1NJ  N15  C11  double    1.279  0.020  1.279
 1NJ  C11  N12  single    1.366  0.020  1.366
 1NJ  N3   H1   single    0.860  0.020  1.020
 1NJ  C6   H2   single    0.930  0.020  1.080
 1NJ  C8   H3   single    0.930  0.020  1.080
 1NJ  N12  H4   single    0.890  0.020  1.040
 1NJ  N12  H5   single    0.890  0.020  1.040
 1NJ  N15  H6   single    0.890  0.020  1.040
 1NJ  C17  H7   single    0.930  0.020  1.080
 1NJ  C19  H8   single    0.930  0.020  1.080
 1NJ  C25  H9   single    0.970  0.020  1.090
 1NJ  C25  H10  single    0.970  0.020  1.090
 1NJ  C25  H11  single    0.970  0.020  1.090
 1NJ  C29  H12  single    0.930  0.020  1.080
 1NJ  C31  H13  single    0.930  0.020  1.080
 1NJ  C35  H14  single    0.930  0.020  1.080
 1NJ  C37  H15  single    0.930  0.020  1.080
 1NJ  C44  H17  single    0.930  0.020  1.080
 1NJ  N49  H18  single    0.860  0.020  1.020
 1NJ  C51  H19  single    0.970  0.020  1.090
 1NJ  C53  H20  single    0.970  0.020  1.090
 1NJ  C53  H21  single    0.970  0.020  1.090
 1NJ  O56  H22  single    0.850  0.020  0.980
 1NJ  C59  H23  single    0.970  0.020  1.090
 1NJ  C59  H24  single    0.970  0.020  1.090
 1NJ  C59  H25  single    0.970  0.020  1.090
 1NJ  C63  H26  single    0.970  0.020  1.090
 1NJ  C63  H27  single    0.970  0.020  1.090
 1NJ  C63  H28  single    0.970  0.020  1.090
 1NJ  C67  H29  single    0.970  0.020  1.090
 1NJ  C67  H30  single    0.970  0.020  1.090
 1NJ  C67  H31  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
 1NJ  C21  C2   N3   112.79  3.000
 1NJ  N3   C2   O1   125.01  3.000
 1NJ  C21  C2   O1   122.19  3.000
 1NJ  H1   N3   C5   116.43  3.000
 1NJ  H1   N3   C2   114.10  3.000
 1NJ  C5   N3   C2   129.35  3.000
 1NJ  C19  C5   C6   118.56  3.000
 1NJ  C6   C5   N3   116.86  3.000
 1NJ  C19  C5   N3   124.58  3.000
 1NJ  H2   C6   C8   119.28  3.000
 1NJ  H2   C6   C5   119.77  3.000
 1NJ  C8   C6   C5   120.95  3.000
 1NJ  H3   C8   C10  119.53  3.000
 1NJ  H3   C8   C6   119.51  3.000
 1NJ  C10  C8   C6   120.95  3.000
 1NJ  C17  C10  C11  122.40  3.000
 1NJ  C11  C10  C8   119.76  3.000
 1NJ  C17  C10  C8   117.83  3.000
 1NJ  N15  C11  N12  125.75  3.000
 1NJ  N12  C11  C10  115.48  3.000
 1NJ  N15  C11  C10  118.72  3.000
 1NJ  H5   N12  H4   113.46  3.000
 1NJ  H5   N12  C11  117.11  3.000
 1NJ  H4   N12  C11  118.55  3.000
 1NJ  H6   N15  C11  111.06  3.000
 1NJ  H7   C17  C19  117.50  3.000
 1NJ  H7   C17  C10  120.56  3.000
 1NJ  C19  C17  C10  121.93  3.000
 1NJ  H8   C19  C17  119.11  3.000
 1NJ  H8   C19  C5   121.12  3.000
 1NJ  C17  C19  C5   119.77  3.000
 1NJ  C33  C21  N22  123.19  3.000
 1NJ  N22  C21  C2   115.14  3.000
 1NJ  C33  C21  C2   121.67  3.000
 1NJ  C23  N22  C21  120.05  3.000
 1NJ  C29  C23  O24  117.93  3.000
 1NJ  O24  C23  N22  120.01  3.000
 1NJ  C29  C23  N22  122.06  3.000
 1NJ  C25  O24  C23  118.14  3.000
 1NJ  H11  C25  H10  109.40  3.000
 1NJ  H11  C25  H9   109.15  3.000
 1NJ  H10  C25  H9   108.76  3.000
 1NJ  H11  C25  O24  105.90  3.000
 1NJ  H10  C25  O24  111.82  3.000
 1NJ  H9   C25  O24  111.74  3.000
 1NJ  H12  C29  C31  121.50  3.000
 1NJ  H12  C29  C23  121.06  3.000
 1NJ  C31  C29  C23  117.44  3.000
 1NJ  H13  C31  C33  119.39  3.000
 1NJ  H13  C31  C29  119.26  3.000
 1NJ  C33  C31  C29  121.33  3.000
 1NJ  C34  C33  C31  118.18  3.000
 1NJ  C34  C33  C21  125.93  3.000
 1NJ  C31  C33  C21  115.89  3.000
 1NJ  C39  C34  C35  119.13  3.000
 1NJ  C35  C34  C33  116.37  3.000
 1NJ  C39  C34  C33  124.41  3.000
 1NJ  H14  C35  C37  119.01  3.000
 1NJ  H14  C35  C34  119.34  3.000
 1NJ  C37  C35  C34  121.66  3.000
 1NJ  H15  C37  C46  121.54  3.000
 1NJ  H15  C37  C35  118.75  3.000
 1NJ  C46  C37  C35  119.67  3.000
 1NJ  C44  C39  C40  117.99  3.000
 1NJ  C44  C39  C34  118.39  3.000
 1NJ  C40  C39  C34  123.61  3.000
 1NJ  O43  C40  O41  126.71  3.000
 1NJ  O43  C40  C39  116.08  3.000
 1NJ  O41  C40  C39  117.21  3.000
 1NJ  H17  C44  C46  119.20  3.000
 1NJ  H17  C44  C39  118.28  3.000
 1NJ  C46  C44  C39  122.51  3.000
 1NJ  C47  C46  C44  118.68  3.000
 1NJ  C47  C46  C37  122.64  3.000
 1NJ  C44  C46  C37  118.62  3.000
 1NJ  N49  C47  O48  123.61  3.000
 1NJ  O48  C47  C46  120.92  3.000
 1NJ  N49  C47  C46  115.46  3.000
 1NJ  H18  N49  C51  116.48  3.000
 1NJ  H18  N49  C47  118.40  3.000
 1NJ  C51  N49  C47  124.72  3.000
 1NJ  H19  C51  C58  106.28  3.000
 1NJ  H19  C51  C53  105.22  3.000
 1NJ  C58  C51  C53  117.21  3.000
 1NJ  H19  C51  N49  107.02  3.000
 1NJ  C58  C51  N49  111.77  3.000
 1NJ  C53  C51  N49  108.65  3.000
 1NJ  H21  C53  H20  106.63  3.000
 1NJ  H21  C53  O56  111.89  3.000
 1NJ  H20  C53  O56  110.91  3.000
 1NJ  H21  C53  C51  109.62  3.000
 1NJ  H20  C53  C51  107.30  3.000
 1NJ  O56  C53  C51  110.33  3.000
 1NJ  H22  O56  C53  108.20  3.000
 1NJ  C67  C58  C63  108.45  3.000
 1NJ  C67  C58  C59  109.43  3.000
 1NJ  C63  C58  C59  108.29  3.000
 1NJ  C59  C58  C51  109.21  3.000
 1NJ  C67  C58  C51  113.20  3.000
 1NJ  C63  C58  C51  108.13  3.000
 1NJ  H25  C59  H24  107.01  3.000
 1NJ  H25  C59  H23  107.99  3.000
 1NJ  H24  C59  H23  107.38  3.000
 1NJ  H25  C59  C58  112.47  3.000
 1NJ  H24  C59  C58  110.28  3.000
 1NJ  H23  C59  C58  111.47  3.000
 1NJ  H28  C63  H27  107.65  3.000
 1NJ  H28  C63  H26  108.04  3.000
 1NJ  H27  C63  H26  107.18  3.000
 1NJ  H28  C63  C58  111.69  3.000
 1NJ  H27  C63  C58  110.15  3.000
 1NJ  H26  C63  C58  111.94  3.000
 1NJ  H31  C67  H30  106.99  3.000
 1NJ  H31  C67  H29  107.99  3.000
 1NJ  H30  C67  H29  107.60  3.000
 1NJ  H31  C67  C58  111.82  3.000
 1NJ  H30  C67  C58  109.78  3.000
 1NJ  H29  C67  C58  112.43  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
 1NJ  CONST_01  C10  C17  C19  C5      0.00   0.0  0
 1NJ  CONST_02  C10  C8   C6   C5      0.00   0.0  0
 1NJ  CONST_03  C17  C19  C5   C6      0.00   0.0  0
 1NJ  CONST_04  C17  C10  C8   C6      0.00   0.0  0
 1NJ  CONST_05  C19  C5   C6   C8      0.00   0.0  0
 1NJ  CONST_06  C19  C17  C10  C8      0.00   0.0  0
 1NJ  CONST_07  C29  C31  C33  C21     0.00   0.0  0
 1NJ  CONST_10  C29  C23  N22  C21     0.00   0.0  0
 1NJ  CONST_11  C31  C29  C23  N22     0.00   0.0  0
 1NJ  CONST_12  C31  C33  C21  N22     0.00   0.0  0
 1NJ  CONST_13  C34  C33  C21  N22   180.00   0.0  0
 1NJ  CONST_14  C33  C31  C29  C23     0.00   0.0  0
 1NJ  CONST_15  C33  C21  N22  C23     0.00   0.0  0
 1NJ  CONST_16  C34  C33  C31  C29   180.00   0.0  0
 1NJ  CONST_19  C44  C39  C34  C33   180.00   0.0  0
 1NJ  CONST_20  C37  C35  C34  C33   180.00   0.0  0
 1NJ  CONST_21  C46  C44  C39  C34     0.00   0.0  0
 1NJ  CONST_22  C46  C37  C35  C34     0.00   0.0  0
 1NJ  CONST_23  C44  C39  C34  C35     0.00   0.0  0
 1NJ  CONST_24  C44  C46  C37  C35     0.00   0.0  0
 1NJ  CONST_25  C39  C44  C46  C37     0.00   0.0  0
 1NJ  CONST_26  C39  C34  C35  C37     0.00   0.0  0
 1NJ  CONST_27  C31  C33  C21  C2    180.00   0.0  0
 1NJ  CONST_28  C34  C33  C21  C2      0.00   0.0  0
 1NJ  CONST_29  C23  N22  C21  C2    180.00   0.0  0
 1NJ  CONST_30  C17  C19  C5   N3    180.00   0.0  0
 1NJ  CONST_31  C8   C6   C5   N3    180.00   0.0  0
 1NJ  CONST_32  C11  C10  C8   C6    180.00   0.0  0
 1NJ  CONST_33  C19  C17  C10  C11   180.00   0.0  0
 1NJ  CONST_34  O24  C23  N22  C21   180.00   0.0  0
 1NJ  CONST_35  C31  C29  C23  O24   180.00   0.0  0
 1NJ  CONST_36  C40  C39  C34  C33     0.00   0.0  0
 1NJ  CONST_37  C40  C39  C34  C35   180.00   0.0  0
 1NJ  CONST_38  C47  C46  C37  C35   180.00   0.0  0
 1NJ  CONST_39  C47  C46  C44  C39   180.00   0.0  0
 1NJ  CONST_40  C46  C44  C39  C40   180.00   0.0  0
 1NJ  CONST_41  H7   C17  C19  C5    180.00   0.0  0
 1NJ  CONST_42  H3   C8   C6   C5    180.00   0.0  0
 1NJ  CONST_43  H8   C19  C5   C6    180.00   0.0  0
 1NJ  CONST_44  H2   C6   C8   C10   180.00   0.0  0
 1NJ  CONST_45  H13  C31  C33  C21   180.00   0.0  0
 1NJ  CONST_46  H12  C29  C23  N22   180.00   0.0  0
 1NJ  CONST_47  H14  C35  C34  C33     0.00   0.0  0
 1NJ  CONST_48  H17  C44  C39  C34   180.00   0.0  0
 1NJ  CONST_49  H15  C37  C35  C34   180.00   0.0  0
 1NJ  CONST_50  C21  C2   N3   C5    180.00   0.0  0
 1NJ  CONST_51  C19  C5   N3   C2      0.00   0.0  0
 1NJ  CONST_52  C6   C5   N3   C2    180.00   0.0  0
 1NJ  CONST_53  H1   N3   C5   C6      0.00   0.0  0
 1NJ  CONST_54  C5   N3   C2   O1      0.00   0.0  0
 1NJ  CONST_55  C51  N49  C47  C46   180.00   0.0  0
 1NJ  CONST_56  H18  N49  C47  C46     0.00   0.0  0
 1NJ  CONST_57  H6   N15  C11  C10   180.00   0.0  0
 1NJ  CONST_59  H5   N12  C11  C10   180.00   0.0  0
 1NJ  CONST_60  C51  N49  C47  O48     0.00   0.0  0
 1NJ  Var_01    C33  C21  C2   O1     19.59  30.0  2
 1NJ  Var_02    N15  C11  C10  C8     21.46  30.0  2
 1NJ  Var_03    C29  C23  O24  C25  -179.60  30.0  2
 1NJ  Var_04    O41  C40  C39  C34    11.87  30.0  3
 1NJ  Var_05    N49  C47  C46  C37    29.82  30.0  2
 1NJ  Var_06    H9   C25  O24  C23   -63.43  30.0  3
 1NJ  Var_07    H26  C63  C58  C51    64.98  30.0  3
 1NJ  Var_08    H29  C67  C58  C51    66.13  30.0  3
 1NJ  Var_09    H23  C59  C58  C51    52.30  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
 1NJ  chir_01  C51  C53  N49  C58  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
 1NJ  plan-1  N3   0.020
 1NJ  plan-1  C5   0.020
 1NJ  plan-1  C6   0.020
 1NJ  plan-1  C8   0.020
 1NJ  plan-1  C10  0.020
 1NJ  plan-1  C11  0.020
 1NJ  plan-1  C17  0.020
 1NJ  plan-1  C19  0.020
 1NJ  plan-1  H2   0.020
 1NJ  plan-1  H3   0.020
 1NJ  plan-1  H7   0.020
 1NJ  plan-1  H8   0.020
 1NJ  plan-2  C39  0.020
 1NJ  plan-2  C40  0.020
 1NJ  plan-2  O41  0.020
 1NJ  plan-2  O43  0.020
 1NJ  plan-3  C2   0.020
 1NJ  plan-3  C21  0.020
 1NJ  plan-3  N22  0.020
 1NJ  plan-3  C23  0.020
 1NJ  plan-3  O24  0.020
 1NJ  plan-3  C29  0.020
 1NJ  plan-3  C31  0.020
 1NJ  plan-3  C33  0.020
 1NJ  plan-3  C34  0.020
 1NJ  plan-3  H12  0.020
 1NJ  plan-3  H13  0.020
 1NJ  plan-4  C33  0.020
 1NJ  plan-4  C34  0.020
 1NJ  plan-4  C35  0.020
 1NJ  plan-4  C37  0.020
 1NJ  plan-4  C39  0.020
 1NJ  plan-4  C40  0.020
 1NJ  plan-4  C44  0.020
 1NJ  plan-4  C46  0.020
 1NJ  plan-4  C47  0.020
 1NJ  plan-4  H14  0.020
 1NJ  plan-4  H15  0.020
 1NJ  plan-4  H17  0.020
 1NJ  plan-5  O1   0.020
 1NJ  plan-5  C2   0.020
 1NJ  plan-5  N3   0.020
 1NJ  plan-5  C5   0.020
 1NJ  plan-5  C21  0.020
 1NJ  plan-5  H1   0.020
 1NJ  plan-6  C46  0.020
 1NJ  plan-6  C47  0.020
 1NJ  plan-6  O48  0.020
 1NJ  plan-6  N49  0.020
 1NJ  plan-6  C51  0.020
 1NJ  plan-6  H18  0.020
 1NJ  plan-7  C10  0.020
 1NJ  plan-7  C11  0.020
 1NJ  plan-7  N12  0.020
 1NJ  plan-7  N15  0.020
 1NJ  plan-7  H4   0.020
 1NJ  plan-7  H5   0.020
 1NJ  plan-7  H6   0.020

