# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:15:36 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  69  39  .  2021-08-03  2021-08-03  
;
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   6.3888  -0.7115  -2.2977
 1NL  C2   C  CT    0  -0.096   6.8740  -1.1622  -0.9169
 1NL  C3   C  CH3   0  -0.639   6.6660  -2.6757  -0.7952
 1NL  C4   C  CH3   0  -0.656   8.3706  -0.8686  -0.7953
 1NL  C5   C  CH1   0  -0.081   6.1239  -0.4802   0.2565
 1NL  C6   C  CH2   0  -0.156   6.3794   1.0048   0.4882
 1NL  O7   O  OH1   0  -0.665   5.8364   1.7702  -0.5624
 1NL  N8   N  NH1   0  -0.645   4.6965  -0.7273   0.1722
 1NL  C9   C  C     0   0.528   3.9471  -1.1544   1.2008
 1NL  O10  O  O     0  -0.485   4.3831  -1.3665   2.3242
 1NL  C11  C  CR6   0  -0.025   2.5006  -1.3748   0.8900
 1NL  C12  C  CR16  0  -0.269   2.0657  -1.8453  -0.3423
 1NL  C13  C  CR16  0  -0.278   0.7184  -2.0892  -0.5583
 1NL  C14  C  CR6   0   0.084  -0.2247  -1.8544   0.4339
 1NL  C15  C  CR6   0  -0.043   0.2124  -1.3727   1.6749
 1NL  C16  C  CR16  0  -0.289   1.5651  -1.1502   1.8933
 1NL  C17  C  C     0   0.483  -0.7690  -1.1021   2.7574
 1NL  O18  O  O     0  -0.427  -1.8585  -1.6132   2.8311
 1NL  O19  O  OH1   0  -0.590  -0.3133  -0.2305   3.6472
 1NL  C20  C  CR6   0   0.025  -1.6350  -2.1987   0.1277
 1NL  C21  C  CR16  0  -0.143  -1.9764  -3.5572   0.0691
 1NL  C22  C  CR16  0  -0.385  -3.2514  -3.9537  -0.2447
 1NL  C23  C  CR6   0   0.541  -4.1936  -2.9515  -0.5128
 1NL  N24  N  N     0  -0.526  -3.8844  -1.6797  -0.4804
 1NL  C25  C  CR6   0   0.124  -2.6438  -1.2982  -0.1678
 1NL  C26  C  C     0   0.515  -2.4091   0.1854  -0.1625
 1NL  O27  O  O     0  -0.448  -1.3397   0.6647   0.1681
 1NL  N28  N  NH1   0  -0.761  -3.4921   0.8908  -0.5560
 1NL  C29  C  CR6   0   0.412  -3.6532   2.2688  -0.6826
 1NL  C30  C  CR16  0  -0.345  -4.8837   2.7140  -1.1746
 1NL  C31  C  CR16  0  -0.230  -5.1276   4.0647  -1.3340
 1NL  C32  C  CR16  0  -0.307  -4.1596   5.0003  -0.9967
 1NL  C33  C  CR6   0  -0.018  -2.9364   4.5652  -0.4993
 1NL  C34  C  CR16  0  -0.350  -2.6755   3.2052  -0.3546
 1NL  C35  C  C     0   0.491  -1.8379   5.5155  -0.1286
 1NL  O36  O  O     0  -0.480  -0.6678   5.1586  -0.1266
 1NL  N37  N  NH2   0  -0.812  -2.2181   6.7607   0.1923
 1NL  O38  O  O2    0  -0.466  -5.4316  -3.3320  -0.8140
 1NL  C39  C  CH3   0  -0.422  -6.3894  -2.3261  -1.1178
 1NL  H1   H  HCH3  0   0.212   5.3271  -0.9167  -2.4524
 1NL  H2   H  HCH3  0   0.239   6.5556   0.3501  -2.4664
 1NL  H3   H  HCH3  0   0.226   6.9278  -1.2620  -3.0713
 1NL  H4   H  HCH3  0   0.228   7.2255  -3.1993  -1.5727
 1NL  H5   H  HCH3  0   0.224   7.0110  -3.0497   0.1718
 1NL  H6   H  HCH3  0   0.227   5.6164  -2.9544  -0.9037
 1NL  H7   H  HCH3  0   0.232   8.6017   0.1818  -0.9757
 1NL  H8   H  HCH3  0   0.227   8.7539  -1.1323   0.1936
 1NL  H9   H  HCH3  0   0.233   8.9264  -1.4537  -1.5301
 1NL  H10  H  HCH1  0   0.259   6.4721  -0.9743   1.1672
 1NL  H11  H  HCH2  0   0.212   5.9153   1.2659   1.4476
 1NL  H12  H  HCH2  0   0.207   7.4557   1.1744   0.6062
 1NL  H13  H  HOH1  0   0.458   5.8847   2.6973  -0.3130
 1NL  H14  H  HNH1  0   0.402   4.2209  -0.3964  -0.6520
 1NL  H15  H  HCR6  0   0.266   2.7688  -2.0552  -1.1388
 1NL  H16  H  HCR6  0   0.267   0.3932  -2.4667  -1.5189
 1NL  H17  H  HCR6  0   0.271   1.9084  -0.7959   2.8554
 1NL  H18  H  HOH1  0   0.489  -0.9686  -0.1049   4.3498
 1NL  H19  H  HCR6  0   0.277  -1.2211  -4.3035   0.2794
 1NL  H20  H  HCR6  0   0.286  -3.5245  -4.9991  -0.2881
 1NL  H21  H  HNH1  0   0.419  -4.2937   0.3166  -0.7890
 1NL  H22  H  HCR6  0   0.271  -5.6514   1.9960  -1.4381
 1NL  H23  H  HCR6  0   0.270  -6.0794   4.3914  -1.7302
 1NL  H24  H  HCR6  0   0.262  -4.3664   6.0514  -1.1490
 1NL  H25  H  HCR6  0   0.286  -1.7169   2.8899   0.0220
 1NL  H26  H  HNH2  0   0.413  -3.1807   7.0182   0.3226
 1NL  H27  H  HNH2  0   0.406  -1.5247   7.4357   0.4712
 1NL  H28  H  HCH3  0   0.253  -7.3205  -2.8513  -1.3121
 1NL  H29  H  HCH3  0   0.234  -6.5313  -1.6375  -0.2838
 1NL  H30  H  HCH3  0   0.233  -6.1064  -1.7554  -2.0035

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    1.525  0.020  1.525
 1NL  C4   C2   single    1.530  0.020  1.530
 1NL  O18  C17  double    1.206  0.020  1.206
 1NL  C3   C2   single    1.533  0.020  1.533
 1NL  C5   C2   single    1.551  0.020  1.551
 1NL  C5   N8   single    1.451  0.020  1.451
 1NL  C2   C1   single    1.531  0.020  1.531
 1NL  C22  C21  aromatic  1.372  0.020  1.372
 1NL  C22  C23  aromatic  1.401  0.020  1.401
 1NL  N8   C9   single    1.342  0.020  1.342
 1NL  C21  C20  aromatic  1.402  0.020  1.402
 1NL  C17  C15  single    1.486  0.020  1.486
 1NL  C17  O19  single    1.326  0.020  1.326
 1NL  O38  C23  single    1.330  0.020  1.330
 1NL  O38  C39  single    1.422  0.020  1.422
 1NL  C23  N24  aromatic  1.309  0.020  1.309
 1NL  C15  C16  aromatic  1.388  0.020  1.388
 1NL  C15  C14  aromatic  1.401  0.020  1.401
 1NL  C16  C11  aromatic  1.390  0.020  1.390
 1NL  C20  C14  single    1.484  0.020  1.484
 1NL  C20  C25  aromatic  1.384  0.020  1.384
 1NL  C9   C11  single    1.496  0.020  1.496
 1NL  C9   O10  double    1.224  0.020  1.224
 1NL  C14  C13  aromatic  1.389  0.020  1.389
 1NL  C11  C12  aromatic  1.389  0.020  1.389
 1NL  C13  C12  aromatic  1.386  0.020  1.386
 1NL  N24  C25  aromatic  1.335  0.020  1.335
 1NL  C25  C26  single    1.502  0.020  1.502
 1NL  C26  N28  single    1.351  0.020  1.351
 1NL  C26  O27  double    1.218  0.020  1.218
 1NL  N28  C29  single    1.393  0.020  1.393
 1NL  C30  C29  aromatic  1.398  0.020  1.398
 1NL  C30  C31  aromatic  1.382  0.020  1.382
 1NL  C29  C34  aromatic  1.393  0.020  1.393
 1NL  C31  C32  aromatic  1.388  0.020  1.388
 1NL  C34  C33  aromatic  1.392  0.020  1.392
 1NL  C32  C33  aromatic  1.390  0.020  1.390
 1NL  C33  C35  single    1.499  0.020  1.499
 1NL  C35  O36  double    1.223  0.020  1.223
 1NL  C35  N37  single    1.341  0.020  1.341
 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  O19  H18  single    0.850  0.020  0.980
 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   107.85  3.000
 1NL  H3   C1   H1   106.55  3.000
 1NL  H2   C1   H1   108.08  3.000
 1NL  H3   C1   C2   109.52  3.000
 1NL  H2   C1   C2   112.24  3.000
 1NL  H1   C1   C2   112.36  3.000
 1NL  C5   C2   C4   109.19  3.000
 1NL  C5   C2   C3   107.97  3.000
 1NL  C4   C2   C3   108.42  3.000
 1NL  C5   C2   C1   113.55  3.000
 1NL  C3   C2   C1   108.61  3.000
 1NL  C4   C2   C1   108.97  3.000
 1NL  H6   C3   H5   107.72  3.000
 1NL  H6   C3   H4   107.43  3.000
 1NL  H5   C3   H4   107.72  3.000
 1NL  H6   C3   C2   112.01  3.000
 1NL  H5   C3   C2   111.43  3.000
 1NL  H4   C3   C2   110.33  3.000
 1NL  H9   C4   H8   107.53  3.000
 1NL  H9   C4   H7   107.28  3.000
 1NL  H8   C4   H7   107.92  3.000
 1NL  H9   C4   C2   109.99  3.000
 1NL  H8   C4   C2   111.64  3.000
 1NL  H7   C4   C2   112.27  3.000
 1NL  H10  C5   N8   106.55  3.000
 1NL  H10  C5   C6   105.08  3.000
 1NL  N8   C5   C6   109.85  3.000
 1NL  H10  C5   C2   106.12  3.000
 1NL  N8   C5   C2   110.92  3.000
 1NL  C6   C5   C2   117.53  3.000
 1NL  H12  C6   H11  106.53  3.000
 1NL  H12  C6   O7   112.01  3.000
 1NL  H11  C6   O7   111.08  3.000
 1NL  H12  C6   C5   109.37  3.000
 1NL  H11  C6   C5   107.08  3.000
 1NL  O7   C6   C5   110.57  3.000
 1NL  H13  O7   C6   108.13  3.000
 1NL  H14  N8   C9   117.89  3.000
 1NL  H14  N8   C5   117.13  3.000
 1NL  C9   N8   C5   123.98  3.000
 1NL  C11  C9   O10  120.66  3.000
 1NL  O10  C9   N8   124.03  3.000
 1NL  C11  C9   N8   115.31  3.000
 1NL  C16  C11  C12  118.97  3.000
 1NL  C12  C11  C9   122.49  3.000
 1NL  C16  C11  C9   118.49  3.000
 1NL  H15  C12  C13  118.84  3.000
 1NL  H15  C12  C11  120.99  3.000
 1NL  C13  C12  C11  120.15  3.000
 1NL  H16  C13  C14  119.29  3.000
 1NL  H16  C13  C12  119.46  3.000
 1NL  C14  C13  C12  121.26  3.000
 1NL  C20  C14  C15  123.99  3.000
 1NL  C20  C14  C13  117.30  3.000
 1NL  C15  C14  C13  118.63  3.000
 1NL  C17  C15  C16  119.99  3.000
 1NL  C16  C15  C14  119.90  3.000
 1NL  C17  C15  C14  120.12  3.000
 1NL  H17  C16  C15  120.13  3.000
 1NL  H17  C16  C11  118.79  3.000
 1NL  C15  C16  C11  121.09  3.000
 1NL  O19  C17  O18  123.24  3.000
 1NL  O19  C17  C15  112.42  3.000
 1NL  O18  C17  C15  124.34  3.000
 1NL  H18  O19  C17  109.83  3.000
 1NL  C25  C20  C21  116.36  3.000
 1NL  C25  C20  C14  125.87  3.000
 1NL  C21  C20  C14  117.71  3.000
 1NL  H19  C21  C22  119.59  3.000
 1NL  H19  C21  C20  119.34  3.000
 1NL  C22  C21  C20  121.07  3.000
 1NL  H20  C22  C23  120.91  3.000
 1NL  H20  C22  C21  121.57  3.000
 1NL  C23  C22  C21  117.52  3.000
 1NL  O38  C23  N24  120.23  3.000
 1NL  N24  C23  C22  122.08  3.000
 1NL  O38  C23  C22  117.69  3.000
 1NL  C25  N24  C23  120.19  3.000
 1NL  C26  C25  N24  115.36  3.000
 1NL  C26  C25  C20  121.87  3.000
 1NL  N24  C25  C20  122.78  3.000
 1NL  N28  C26  O27  125.28  3.000
 1NL  O27  C26  C25  121.80  3.000
 1NL  N28  C26  C25  112.92  3.000
 1NL  H21  N28  C29  116.62  3.000
 1NL  H21  N28  C26  113.91  3.000
 1NL  C29  N28  C26  129.47  3.000
 1NL  C34  C29  C30  119.11  3.000
 1NL  C34  C29  N28  124.22  3.000
 1NL  C30  C29  N28  116.67  3.000
 1NL  H22  C30  C31  119.64  3.000
 1NL  H22  C30  C29  119.87  3.000
 1NL  C31  C30  C29  120.48  3.000
 1NL  H23  C31  C32  119.95  3.000
 1NL  H23  C31  C30  119.53  3.000
 1NL  C32  C31  C30  120.52  3.000
 1NL  H24  C32  C33  121.50  3.000
 1NL  H24  C32  C31  119.17  3.000
 1NL  C33  C32  C31  119.32  3.000
 1NL  C35  C33  C34  117.15  3.000
 1NL  C35  C33  C32  122.33  3.000
 1NL  C34  C33  C32  120.51  3.000
 1NL  H25  C34  C33  119.27  3.000
 1NL  H25  C34  C29  120.68  3.000
 1NL  C33  C34  C29  120.04  3.000
 1NL  N37  C35  O36  122.80  3.000
 1NL  N37  C35  C33  116.11  3.000
 1NL  O36  C35  C33  121.09  3.000
 1NL  H27  N37  H26  116.86  3.000
 1NL  H27  N37  C35  119.57  3.000
 1NL  H26  N37  C35  122.72  3.000
 1NL  C39  O38  C23  118.24  3.000
 1NL  H30  C39  H29  108.92  3.000
 1NL  H30  C39  H28  109.27  3.000
 1NL  H29  C39  H28  109.29  3.000
 1NL  H30  C39  O38  111.64  3.000
 1NL  H29  C39  O38  111.77  3.000
 1NL  H28  C39  O38  105.87  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  H18  O19  C17  C15   180.00   0.0  0
 1NL  CONST_60  O10  C9   N8   C5      0.00   0.0  0
 1NL  Var_01    C16  C11  C9   N8   -147.95  30.0  2
 1NL  Var_02    O18  C17  C15  C14    23.18  30.0  2
 1NL  Var_03    N28  C26  C25  C20   176.16  30.0  2
 1NL  Var_04    O36  C35  C33  C32  -155.27  30.0  2
 1NL  Var_05    H28  C39  O38  C23  -178.98  30.0  3
 1NL  Var_06    H7   C4   C2   C1     56.06  30.0  3
 1NL  Var_07    H4   C3   C2   C1     59.61  30.0  3
 1NL  Var_08    H1   C1   C2   C3     60.80  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-2  H18  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

