# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 04:29:27 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-{2-[(3-carbamoylphenyl)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)Nc3cccc(c3)C(N)=O
#
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
 1NL  1NL  '2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid'  ligand  68  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_1NL
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
 1NL  C1   C  CH3    0  -0.650   6.6831  -1.1842  -2.1713
 1NL  C2   C  CT     0  -0.091   7.0562  -1.3561  -0.6961
 1NL  C3   C  CH3    0  -0.640   6.8299  -2.8195  -0.3032
 1NL  C4   C  CH3    0  -0.657   8.5400  -1.0287  -0.5156
 1NL  C5   C  CH1    0  -0.079   6.2176  -0.4702   0.2625
 1NL  C6   C  CH2    0  -0.157   6.4858   1.0302   0.2463
 1NL  O7   O  OH1    0  -0.665   6.0739   1.5942  -0.9770
 1NL  N8   N  NH1    0  -0.647   4.7989  -0.7208   0.0995
 1NL  C9   C  C      0   0.522   3.9616  -0.9789   1.1198
 1NL  O10  O  O      0  -0.491   4.3163  -1.0202   2.2913
 1NL  C11  C  CR6    0  -0.024   2.5388  -1.2267   0.7397
 1NL  C12  C  CR16   0  -0.293   2.1791  -1.8422  -0.4538
 1NL  C13  C  CR16   0  -0.284   0.8428  -2.0931  -0.7179
 1NL  C14  C  CR6    0   0.059  -0.1590  -1.7317   0.1806
 1NL  C15  C  CR6    0  -0.102   0.1934  -1.1022   1.3836
 1NL  C16  C  CR16   0  -0.320   1.5388  -0.8720   1.6388
 1NL  C17  C  C      0   0.385  -0.8218  -0.6683   2.4408
 1NL  O18  O  O      0  -0.581  -1.9640  -1.1553   2.3670
 1NL  O19  O  OC    -1  -0.585  -0.4077   0.1324   3.3001
 1NL  C20  C  C      0   0.050  -1.5453  -2.1152  -0.1785
 1NL  C21  C  C1     0  -0.172  -1.8387  -3.4775  -0.3083
 1NL  C22  C  C1     0  -0.387  -3.1101  -3.9116  -0.6038
 1NL  C23  C  C      0   0.528  -4.1005  -2.9390  -0.7638
 1NL  N24  N  N      0  -0.526  -3.8369  -1.6572  -0.6761
 1NL  C25  C  C      0   0.138  -2.5995  -1.2442  -0.4061
 1NL  C26  C  C      0   0.512  -2.4196   0.2467  -0.3813
 1NL  O27  O  O      0  -0.448  -1.3238   0.7703  -0.4446
 1NL  N28  N  NH1    0  -0.760  -3.5977   0.9109  -0.3119
 1NL  C29  C  CR6    0   0.413  -3.8482   2.2798  -0.3012
 1NL  C30  C  CR16   0  -0.348  -5.1846   2.6709  -0.1753
 1NL  C31  C  CR16   0  -0.228  -5.5259   4.0095  -0.1658
 1NL  C32  C  CR16   0  -0.310  -4.5470   4.9870  -0.2741
 1NL  C33  C  CR6    0  -0.020  -3.2143   4.6079  -0.3969
 1NL  C34  C  CR16   0  -0.349  -2.8648   3.2597  -0.4202
 1NL  C35  C  C      0   0.497  -2.1027   5.6031  -0.5522
 1NL  O36  O  O      0  -0.481  -1.0190   5.2704  -1.0132
 1NL  N37  N  NH2    0  -0.817  -2.3670   6.8590  -0.1655
 1NL  O38  O  O2     0  -0.471  -5.3438  -3.3478  -1.0179
 1NL  C39  C  CH3    0  -0.421  -6.3623  -2.3632  -1.1252
 1NL  H1   H  HCH3   0   0.212   5.6362  -1.4279  -2.3641
 1NL  H2   H  HCH3   0   0.237   6.8664  -0.1730  -2.5295
 1NL  H3   H  HCH3   0   0.225   7.2781  -1.8670  -2.7813
 1NL  H4   H  HCH3   0   0.227   7.4433  -3.4796  -0.9190
 1NL  H5   H  HCH3   0   0.223   7.0975  -2.9966   0.7409
 1NL  H6   H  HCH3   0   0.227   5.7894  -3.1201  -0.4366
 1NL  H7   H  HCH3   0   0.231   8.7912  -0.0371  -0.8937
 1NL  H8   H  HCH3   0   0.226   8.8376  -1.0741   0.5351
 1NL  H9   H  HCH3   0   0.232   9.1533  -1.7477  -1.0615
 1NL  H10  H  HCH1   0   0.256   6.4744  -0.7929   1.2745
 1NL  H11  H  HCH2   0   0.212   5.9331   1.4649   1.0887
 1NL  H12  H  HCH2   0   0.206   7.5483   1.2114   0.4445
 1NL  H13  H  HOH1   0   0.458   6.1161   2.5511  -0.8952
 1NL  H14  H  HNH1   0   0.399   4.3965  -0.5220  -0.8024
 1NL  H15  H  HCR6   0   0.253   2.9258  -2.1593  -1.1718
 1NL  H16  H  HCR6   0   0.253   0.5706  -2.5797  -1.6465
 1NL  H17  H  HCR6   0   0.247   1.8120  -0.3940   2.5697
 1NL  H19  H  H      0   0.271  -1.0530  -4.2061  -0.1528
 1NL  H20  H  H      0   0.279  -3.3419  -4.9638  -0.6959
 1NL  H21  H  HNH1   0   0.415  -4.4075   0.3039  -0.3056
 1NL  H22  H  HCR6   0   0.270  -5.9614   1.9198  -0.0946
 1NL  H23  H  HCR6   0   0.268  -6.5660   4.2933  -0.0786
 1NL  H24  H  HCR6   0   0.257  -4.8468   6.0266  -0.2848
 1NL  H25  H  HCR6   0   0.283  -1.8285   2.9870  -0.5295
 1NL  H26  H  HNH2   0   0.414  -3.2120   7.1196   0.3107
 1NL  H27  H  HNH2   0   0.406  -1.6579   7.5678  -0.2580
 1NL  H28  H  HCH3   0   0.250  -7.2831  -2.9064  -1.3205
 1NL  H29  H  HCH3   0   0.230  -6.4713  -1.7939  -0.2006
 1NL  H30  H  HCH3   0   0.231  -6.1721  -1.6688  -1.9447

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
 1NL  C6   O7   single    1.409  0.020  1.409
 1NL  C6   C5   single    1.524  0.020  1.524
 1NL  C4   C2   single    1.530  0.020  1.530
 1NL  O18  C17  deloc     1.244  0.020  1.244
 1NL  C3   C2   single    1.532  0.020  1.532
 1NL  C5   C2   single    1.551  0.020  1.551
 1NL  C5   N8   single    1.450  0.020  1.450
 1NL  C2   C1   single    1.531  0.020  1.531
 1NL  C22  C21  aromatic  1.376  0.020  1.376
 1NL  C22  C23  aromatic  1.397  0.020  1.397
 1NL  N8   C9   single    1.345  0.020  1.345
 1NL  C21  C20  aromatic  1.400  0.020  1.400
 1NL  C17  C15  single    1.529  0.020  1.529
 1NL  C17  O19  deloc     1.245  0.020  1.245
 1NL  O38  C23  single    1.333  0.020  1.333
 1NL  O38  C39  single    1.421  0.020  1.421
 1NL  C23  N24  aromatic  1.312  0.020  1.312
 1NL  C15  C16  aromatic  1.389  0.020  1.389
 1NL  C15  C14  aromatic  1.403  0.020  1.403
 1NL  C16  C11  aromatic  1.391  0.020  1.391
 1NL  C20  C14  single    1.483  0.020  1.483
 1NL  C20  C25  aromatic  1.386  0.020  1.386
 1NL  C9   C11  single    1.493  0.020  1.493
 1NL  C9   O10  double    1.225  0.020  1.225
 1NL  C14  C13  aromatic  1.393  0.020  1.393
 1NL  C11  C12  aromatic  1.390  0.020  1.390
 1NL  C13  C12  aromatic  1.385  0.020  1.385
 1NL  N24  C25  aromatic  1.332  0.020  1.332
 1NL  C25  C26  single    1.502  0.020  1.502
 1NL  C26  N28  single    1.354  0.020  1.354
 1NL  C26  O27  double    1.216  0.020  1.216
 1NL  N28  C29  single    1.392  0.020  1.392
 1NL  C30  C29  aromatic  1.398  0.020  1.398
 1NL  C30  C31  aromatic  1.381  0.020  1.381
 1NL  C29  C34  aromatic  1.393  0.020  1.393
 1NL  C31  C32  aromatic  1.388  0.020  1.388
 1NL  C34  C33  aromatic  1.393  0.020  1.393
 1NL  C32  C33  aromatic  1.391  0.020  1.391
 1NL  C33  C35  single    1.500  0.020  1.500
 1NL  C35  O36  double    1.224  0.020  1.224
 1NL  C35  N37  single    1.340  0.020  1.340
 1NL  C1   H1   single    0.970  0.020  1.090
 1NL  C1   H2   single    0.970  0.020  1.090
 1NL  C1   H3   single    0.970  0.020  1.090
 1NL  C3   H4   single    0.970  0.020  1.090
 1NL  C3   H5   single    0.970  0.020  1.090
 1NL  C3   H6   single    0.970  0.020  1.090
 1NL  C4   H7   single    0.970  0.020  1.090
 1NL  C4   H8   single    0.970  0.020  1.090
 1NL  C4   H9   single    0.970  0.020  1.090
 1NL  C5   H10  single    0.970  0.020  1.090
 1NL  C6   H11  single    0.970  0.020  1.090
 1NL  C6   H12  single    0.970  0.020  1.090
 1NL  O7   H13  single    0.850  0.020  0.980
 1NL  N8   H14  single    0.860  0.020  1.020
 1NL  C12  H15  single    0.930  0.020  1.080
 1NL  C13  H16  single    0.930  0.020  1.080
 1NL  C16  H17  single    0.930  0.020  1.080
 1NL  C21  H19  single    0.930  0.020  1.080
 1NL  C22  H20  single    0.930  0.020  1.080
 1NL  N28  H21  single    0.860  0.020  1.020
 1NL  C30  H22  single    0.930  0.020  1.080
 1NL  C31  H23  single    0.930  0.020  1.080
 1NL  C32  H24  single    0.930  0.020  1.080
 1NL  C34  H25  single    0.930  0.020  1.080
 1NL  N37  H26  single    0.860  0.020  1.020
 1NL  N37  H27  single    0.860  0.020  1.020
 1NL  C39  H28  single    0.970  0.020  1.090
 1NL  C39  H29  single    0.970  0.020  1.090
 1NL  C39  H30  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
 1NL  H3   C1   H2   107.79  3.000
 1NL  H3   C1   H1   106.51  3.000
 1NL  H2   C1   H1   108.10  3.000
 1NL  H3   C1   C2   109.59  3.000
 1NL  H2   C1   C2   112.35  3.000
 1NL  H1   C1   C2   112.25  3.000
 1NL  C5   C2   C4   109.21  3.000
 1NL  C5   C2   C3   107.88  3.000
 1NL  C4   C2   C3   108.50  3.000
 1NL  C5   C2   C1   113.55  3.000
 1NL  C3   C2   C1   108.56  3.000
 1NL  C4   C2   C1   109.02  3.000
 1NL  H6   C3   H5   107.80  3.000
 1NL  H6   C3   H4   107.48  3.000
 1NL  H5   C3   H4   107.67  3.000
 1NL  H6   C3   C2   111.88  3.000
 1NL  H5   C3   C2   111.34  3.000
 1NL  H4   C3   C2   110.48  3.000
 1NL  H9   C4   H8   107.48  3.000
 1NL  H9   C4   H7   107.23  3.000
 1NL  H8   C4   H7   107.96  3.000
 1NL  H9   C4   C2   110.18  3.000
 1NL  H8   C4   C2   111.63  3.000
 1NL  H7   C4   C2   112.15  3.000
 1NL  H10  C5   N8   106.44  3.000
 1NL  H10  C5   C6   105.03  3.000
 1NL  N8   C5   C6   109.95  3.000
 1NL  H10  C5   C2   106.06  3.000
 1NL  N8   C5   C2   111.14  3.000
 1NL  C6   C5   C2   117.41  3.000
 1NL  H12  C6   H11  106.50  3.000
 1NL  H12  C6   O7   111.99  3.000
 1NL  H11  C6   O7   111.15  3.000
 1NL  H12  C6   C5   109.35  3.000
 1NL  H11  C6   C5   107.05  3.000
 1NL  O7   C6   C5   110.60  3.000
 1NL  H13  O7   C6   108.16  3.000
 1NL  H14  N8   C9   117.93  3.000
 1NL  H14  N8   C5   117.22  3.000
 1NL  C9   N8   C5   123.85  3.000
 1NL  C11  C9   O10  120.91  3.000
 1NL  O10  C9   N8   123.50  3.000
 1NL  C11  C9   N8   115.59  3.000
 1NL  C16  C11  C12  118.81  3.000
 1NL  C12  C11  C9   122.58  3.000
 1NL  C16  C11  C9   118.57  3.000
 1NL  H15  C12  C13  119.05  3.000
 1NL  H15  C12  C11  121.35  3.000
 1NL  C13  C12  C11  119.57  3.000
 1NL  H16  C13  C14  119.25  3.000
 1NL  H16  C13  C12  119.17  3.000
 1NL  C14  C13  C12  121.58  3.000
 1NL  C20  C14  C15  123.97  3.000
 1NL  C20  C14  C13  116.68  3.000
 1NL  C15  C14  C13  119.26  3.000
 1NL  C17  C15  C16  117.99  3.000
 1NL  C16  C15  C14  118.39  3.000
 1NL  C17  C15  C14  123.61  3.000
 1NL  H17  C16  C15  118.44  3.000
 1NL  H17  C16  C11  119.18  3.000
 1NL  C15  C16  C11  122.38  3.000
 1NL  O19  C17  O18  126.73  3.000
 1NL  O19  C17  C15  116.03  3.000
 1NL  O18  C17  C15  117.24  3.000
 1NL  C25  C20  C21  115.91  3.000
 1NL  C25  C20  C14  126.04  3.000
 1NL  C21  C20  C14  118.05  3.000
 1NL  H19  C21  C22  119.29  3.000
 1NL  H19  C21  C20  119.31  3.000
 1NL  C22  C21  C20  121.39  3.000
 1NL  H20  C22  C23  121.04  3.000
 1NL  H20  C22  C21  121.57  3.000
 1NL  C23  C22  C21  117.39  3.000
 1NL  O38  C23  N24  119.99  3.000
 1NL  N24  C23  C22  122.01  3.000
 1NL  O38  C23  C22  117.99  3.000
 1NL  C25  N24  C23  120.22  3.000
 1NL  C26  C25  N24  114.98  3.000
 1NL  C26  C25  C20  122.00  3.000
 1NL  N24  C25  C20  123.02  3.000
 1NL  N28  C26  O27  125.13  3.000
 1NL  O27  C26  C25  122.30  3.000
 1NL  N28  C26  C25  112.55  3.000
 1NL  H21  N28  C29  116.48  3.000
 1NL  H21  N28  C26  113.72  3.000
 1NL  C29  N28  C26  129.75  3.000
 1NL  C34  C29  C30  119.05  3.000
 1NL  C34  C29  N28  124.34  3.000
 1NL  C30  C29  N28  116.61  3.000
 1NL  H22  C30  C31  119.60  3.000
 1NL  H22  C30  C29  119.87  3.000
 1NL  C31  C30  C29  120.52  3.000
 1NL  H23  C31  C32  119.99  3.000
 1NL  H23  C31  C30  119.49  3.000
 1NL  C32  C31  C30  120.51  3.000
 1NL  H24  C32  C33  121.77  3.000
 1NL  H24  C32  C31  118.82  3.000
 1NL  C33  C32  C31  119.39  3.000
 1NL  C35  C33  C34  117.03  3.000
 1NL  C35  C33  C32  122.57  3.000
 1NL  C34  C33  C32  120.37  3.000
 1NL  H25  C34  C33  119.21  3.000
 1NL  H25  C34  C29  120.64  3.000
 1NL  C33  C34  C29  120.15  3.000
 1NL  N37  C35  O36  122.55  3.000
 1NL  N37  C35  C33  116.46  3.000
 1NL  O36  C35  C33  120.99  3.000
 1NL  H27  N37  H26  116.96  3.000
 1NL  H27  N37  C35  119.62  3.000
 1NL  H26  N37  C35  123.08  3.000
 1NL  C39  O38  C23  118.06  3.000
 1NL  H30  C39  H29  108.77  3.000
 1NL  H30  C39  H28  109.33  3.000
 1NL  H29  C39  H28  109.17  3.000
 1NL  H30  C39  O38  111.89  3.000
 1NL  H29  C39  O38  111.67  3.000
 1NL  H28  C39  O38  105.93  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
 1NL  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 1NL  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 1NL  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 1NL  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 1NL  CONST_05  C20  C14  C13  C12   180.00   0.0  0
 1NL  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 1NL  CONST_09  C16  C11  C12  C13     0.00   0.0  0
 1NL  CONST_10  C22  C21  C20  C14   180.00   0.0  0
 1NL  CONST_11  N24  C25  C20  C14   180.00   0.0  0
 1NL  CONST_14  C20  C14  C15  C16   180.00   0.0  0
 1NL  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 1NL  CONST_16  C23  N24  C25  C20     0.00   0.0  0
 1NL  CONST_17  N24  C23  C22  C21     0.00   0.0  0
 1NL  CONST_18  N24  C25  C20  C21     0.00   0.0  0
 1NL  CONST_19  C25  C20  C21  C22     0.00   0.0  0
 1NL  CONST_20  C25  N24  C23  C22     0.00   0.0  0
 1NL  CONST_21  C32  C31  C30  C29     0.00   0.0  0
 1NL  CONST_22  C32  C33  C34  C29     0.00   0.0  0
 1NL  CONST_23  C33  C34  C29  C30     0.00   0.0  0
 1NL  CONST_24  C33  C32  C31  C30     0.00   0.0  0
 1NL  CONST_25  C34  C29  C30  C31     0.00   0.0  0
 1NL  CONST_26  C34  C33  C32  C31     0.00   0.0  0
 1NL  CONST_27  C15  C16  C11  C9    180.00   0.0  0
 1NL  CONST_28  C13  C12  C11  C9    180.00   0.0  0
 1NL  CONST_29  C17  C15  C16  C11   180.00   0.0  0
 1NL  CONST_30  C17  C15  C14  C13   180.00   0.0  0
 1NL  CONST_31  C26  C25  C20  C14     0.00   0.0  0
 1NL  CONST_32  C20  C14  C15  C17     0.00   0.0  0
 1NL  CONST_33  O38  C23  C22  C21   180.00   0.0  0
 1NL  CONST_34  C26  C25  C20  C21   180.00   0.0  0
 1NL  CONST_35  C26  C25  N24  C23   180.00   0.0  0
 1NL  CONST_36  O38  C23  N24  C25   180.00   0.0  0
 1NL  CONST_37  C31  C30  C29  N28   180.00   0.0  0
 1NL  CONST_38  C33  C34  C29  N28   180.00   0.0  0
 1NL  CONST_39  C35  C33  C34  C29   180.00   0.0  0
 1NL  CONST_40  C35  C33  C32  C31   180.00   0.0  0
 1NL  CONST_41  H16  C13  C12  C11   180.00   0.0  0
 1NL  CONST_42  H17  C16  C11  C12   180.00   0.0  0
 1NL  CONST_43  H19  C21  C20  C14     0.00   0.0  0
 1NL  CONST_44  H15  C12  C13  C14   180.00   0.0  0
 1NL  CONST_45  H20  C22  C21  C20   180.00   0.0  0
 1NL  CONST_46  H23  C31  C30  C29   180.00   0.0  0
 1NL  CONST_47  H25  C34  C29  C30   180.00   0.0  0
 1NL  CONST_48  H24  C32  C31  C30   180.00   0.0  0
 1NL  CONST_49  H22  C30  C31  C32   180.00   0.0  0
 1NL  CONST_50  C29  N28  C26  C25   180.00   0.0  0
 1NL  CONST_51  C30  C29  N28  C26   180.00   0.0  0
 1NL  CONST_52  C34  C29  N28  C26     0.00   0.0  0
 1NL  CONST_53  H21  N28  C29  C30     0.00   0.0  0
 1NL  CONST_54  C11  C9   N8   C5    180.00   0.0  0
 1NL  CONST_55  C29  N28  C26  O27     0.00   0.0  0
 1NL  CONST_56  H14  N8   C9   C11     0.00   0.0  0
 1NL  CONST_57  H26  N37  C35  C33     0.00   0.0  0
 1NL  CONST_58  H27  N37  C35  C33   180.00   0.0  0
 1NL  CONST_59  O10  C9   N8   C5      0.00   0.0  0
 1NL  Var_01    C16  C11  C9   N8   -149.52  30.0  2
 1NL  Var_02    O18  C17  C15  C14    16.29  30.0  3
 1NL  Var_03    N28  C26  C25  C20  -165.45  30.0  2
 1NL  Var_04    O36  C35  C33  C32  -159.93  30.0  2
 1NL  Var_05    H28  C39  O38  C23  -179.39  30.0  3
 1NL  Var_06    H7   C4   C2   C1     54.96  30.0  3
 1NL  Var_07    H4   C3   C2   C1     59.54  30.0  3
 1NL  Var_08    H1   C1   C2   C3     60.66  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
 1NL  chir_01  C5  C6  C2  N8  positiv

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
 1NL  plan-1  C9   0.020
 1NL  plan-1  C11  0.020
 1NL  plan-1  C12  0.020
 1NL  plan-1  C13  0.020
 1NL  plan-1  C14  0.020
 1NL  plan-1  C15  0.020
 1NL  plan-1  C16  0.020
 1NL  plan-1  C17  0.020
 1NL  plan-1  C20  0.020
 1NL  plan-1  H15  0.020
 1NL  plan-1  H16  0.020
 1NL  plan-1  H17  0.020
 1NL  plan-2  C15  0.020
 1NL  plan-2  C17  0.020
 1NL  plan-2  O18  0.020
 1NL  plan-2  O19  0.020
 1NL  plan-3  C14  0.020
 1NL  plan-3  C20  0.020
 1NL  plan-3  C21  0.020
 1NL  plan-3  C22  0.020
 1NL  plan-3  C23  0.020
 1NL  plan-3  N24  0.020
 1NL  plan-3  C25  0.020
 1NL  plan-3  C26  0.020
 1NL  plan-3  O38  0.020
 1NL  plan-3  H19  0.020
 1NL  plan-3  H20  0.020
 1NL  plan-4  N28  0.020
 1NL  plan-4  C29  0.020
 1NL  plan-4  C30  0.020
 1NL  plan-4  C31  0.020
 1NL  plan-4  C32  0.020
 1NL  plan-4  C33  0.020
 1NL  plan-4  C34  0.020
 1NL  plan-4  C35  0.020
 1NL  plan-4  H22  0.020
 1NL  plan-4  H23  0.020
 1NL  plan-4  H24  0.020
 1NL  plan-4  H25  0.020
 1NL  plan-5  C5   0.020
 1NL  plan-5  N8   0.020
 1NL  plan-5  C9   0.020
 1NL  plan-5  O10  0.020
 1NL  plan-5  C11  0.020
 1NL  plan-5  H14  0.020
 1NL  plan-6  C25  0.020
 1NL  plan-6  C26  0.020
 1NL  plan-6  O27  0.020
 1NL  plan-6  N28  0.020
 1NL  plan-6  C29  0.020
 1NL  plan-6  H21  0.020
 1NL  plan-7  C33  0.020
 1NL  plan-7  C35  0.020
 1NL  plan-7  O36  0.020
 1NL  plan-7  N37  0.020
 1NL  plan-7  H26  0.020
 1NL  plan-7  H27  0.020

