# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:21:54 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OCCC[S](=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
#
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
 N38  N38  3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide  ligand  78  37  .  2021-08-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N38
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
 N38  C01  C  CH3   0  -0.433  -8.9050   1.5513  -0.2431
 N38  C03  C  CR6   0   0.346  -7.4171  -0.1816   0.3953
 N38  C04  C  CR16  0  -0.231  -7.1971  -1.3399   1.1467
 N38  C05  C  CR16  0  -0.388  -5.9671  -1.9635   1.1358
 N38  C06  C  CR6   0   0.446  -4.9158  -1.4519   0.3709
 N38  C08  C  CH2   0  -0.125  -2.6085  -1.5447  -0.1766
 N38  C09  C  CH2   0  -0.472  -1.4080  -2.4119   0.1516
 N38  C10  C  CH2   0  -0.643  -0.1587  -1.7908  -0.4568
 N38  C13  C  CH1   0  -0.348   2.9774  -0.5788  -0.3504
 N38  C14  C  CH2   0  -0.390   4.4745  -0.3716  -0.6137
 N38  C15  C  CH1   0  -0.243   5.3994  -1.3349   0.1229
 N38  C16  C  CH2   0  -0.438   5.2016  -1.2861   1.6360
 N38  C17  C  CH2   0  -0.459   6.1867  -2.1957   2.3661
 N38  C18  C  CH2   0  -0.429   7.6309  -1.8719   1.9941
 N38  C19  C  CH2   0  -0.440   7.8279  -1.9458   0.4816
 N38  C20  C  CH2   0  -0.404   6.8518  -1.0242  -0.2454
 N38  C21  C  C     0   0.613   2.1940   0.4132  -1.2094
 N38  C23  C  CH1   0  -0.120   1.3731   2.7331  -1.3387
 N38  C24  C  CH2   0  -0.458   0.6374   3.6151  -0.3325
 N38  C25  C  CR15  0  -0.404  -0.5587   2.9170   0.2968
 N38  C26  C  CR5   0   0.568  -1.2195   3.7493   1.3840
 N38  C28  C  CH2   0  -0.237  -2.9553   2.6392   0.2530
 N38  C29  C  CH2   0  -0.492  -1.7162   2.5834  -0.6461
 N38  C31  C  CH2   0  -0.174   2.4474   3.4877  -2.1093
 N38  C36  C  CR16  0  -0.461  -5.1350  -0.3115  -0.3869
 N38  C37  C  CR16  0  -0.340  -6.3769   0.3231  -0.3720
 N38  N12  N  NC1   0  -0.681   2.6052  -1.9428  -0.6878
 N38  N22  N  NH1   0  -0.629   1.9399   1.5943  -0.6342
 N38  N27  N  NR15  0  -0.656  -2.5466   3.5679   1.2841
 N38  O02  O  O2    0  -0.548  -8.6513   0.3622   0.4758
 N38  O07  O  O2    0  -0.459  -3.7417  -2.1249   0.4319
 N38  O30  O  O     0  -0.510  -0.6503   4.4343   2.2178
 N38  O33  O  O     0  -0.507   1.8543   0.1169  -2.3461
 N38  O34  O  OS    0  -0.724   1.4817  -2.4938   1.4721
 N38  O35  O  OS    0  -0.697   1.2596  -4.0182  -0.5130
 N38  S11  S  S     0   1.356   1.3210  -2.6720   0.0360
 N38  H1   H  HCH3  0   0.263  -9.9355   1.8277  -0.0335
 N38  H2   H  HCH3  0   0.209  -8.2507   2.3683   0.0749
 N38  H3   H  HCH3  0   0.240  -8.7933   1.4122  -1.3222
 N38  H4   H  HCR6  0   0.281  -8.0001  -1.7467   1.7488
 N38  H5   H  HCR6  0   0.241  -5.8115  -2.8559   1.7293
 N38  H6   H  HCH2  0   0.178  -2.4511  -0.5277   0.2073
 N38  H7   H  HCH2  0   0.251  -2.7417  -1.4759  -1.2626
 N38  H8   H  HCH2  0   0.240  -1.3005  -2.4852   1.2352
 N38  H9   H  HCH2  0   0.286  -1.5590  -3.4180  -0.2424
 N38  H10  H  HCH2  0   0.254  -0.1880  -1.7938  -1.5469
 N38  H11  H  HCH2  0   0.323  -0.0314  -0.7603  -0.1171
 N38  H12  H  HCH1  0   0.345   2.7678  -0.4172   0.7083
 N38  H13  H  HCH2  0   0.287   4.6563  -0.4503  -1.6913
 N38  H14  H  HCH2  0   0.279   4.7233   0.6564  -0.3314
 N38  H15  H  HCH1  0   0.219   5.1787  -2.3549  -0.2141
 N38  H16  H  HCH2  0   0.183   5.3357  -0.2503   1.9739
 N38  H17  H  HCH2  0   0.218   4.1780  -1.5768   1.8936
 N38  H18  H  HCH2  0   0.232   6.0403  -2.0987   3.4468
 N38  H19  H  HCH2  0   0.205   5.9682  -3.2371   2.1116
 N38  H20  H  HCH2  0   0.261   7.8794  -0.8642   2.3425
 N38  H21  H  HCH2  0   0.247   8.3099  -2.5646   2.4982
 N38  H22  H  HCH2  0   0.214   8.8535  -1.6743   0.2186
 N38  H23  H  HCH2  0   0.228   7.6729  -2.9757   0.1432
 N38  H24  H  HCH2  0   0.235   6.9763  -1.1185  -1.3290
 N38  H25  H  HCH2  0   0.174   7.0697   0.0165   0.0159
 N38  H26  H  HCH1  0   0.270   0.6705   2.3547  -2.0829
 N38  H27  H  HCH2  0   0.286   1.3240   3.9378   0.4537
 N38  H28  H  HCH2  0   0.204   0.3159   4.5027  -0.8494
 N38  H29  H  HCR5  0   0.312  -0.2131   1.9976   0.7901
 N38  H30  H  HCH2  0   0.280  -3.8415   2.9991  -0.2699
 N38  H31  H  HCH2  0   0.251  -3.1930   1.6596   0.6807
 N38  H32  H  HCH2  0   0.276  -1.7870   3.3384  -1.4322
 N38  H33  H  HCH2  0   0.214  -1.6121   1.6150  -1.1356
 N38  H34  H  HCH2  0   0.215   2.8875   2.8120  -2.8535
 N38  H35  H  HCH2  0   0.285   1.9607   4.3029  -2.6636
 N38  H36  H  HCR6  0   0.269  -4.3612   0.1123  -1.0118
 N38  H37  H  HCR6  0   0.282  -6.4978   1.2116  -0.9764
 N38  H38  H  HNC1  0   0.461   2.6681  -2.1450  -1.6790
 N38  H39  H  HNH1  0   0.396   2.3535   1.7868   0.2654
 N38  H40  H  HNR5  0   0.377  -3.1851   3.9237   1.9750
 N38  H41  H  HOH1  0   0.447   4.0986   4.4137  -1.7053
 N38  O32  O  OH1   0  -0.707   3.4136   3.9654  -1.2066

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
 N38  O30  C26  double    1.220  0.020  1.220
 N38  N27  C26  single    1.343  0.020  1.343
 N38  N27  C28  single    1.447  0.020  1.447
 N38  C26  C25  single    1.520  0.020  1.520
 N38  C28  C29  single    1.532  0.020  1.532
 N38  C25  C29  single    1.530  0.020  1.530
 N38  C25  C24  single    1.521  0.020  1.521
 N38  C24  C23  single    1.527  0.020  1.527
 N38  C37  C36  aromatic  1.395  0.020  1.395
 N38  C37  C03  aromatic  1.388  0.020  1.388
 N38  C23  C31  single    1.522  0.020  1.522
 N38  C23  N22  single    1.454  0.020  1.454
 N38  C36  C06  aromatic  1.387  0.020  1.387
 N38  O02  C03  single    1.351  0.020  1.351
 N38  O02  C01  single    1.413  0.020  1.413
 N38  C31  O32  single    1.406  0.020  1.406
 N38  C03  C04  aromatic  1.398  0.020  1.398
 N38  O35  S11  double    1.455  0.020  1.455
 N38  C06  O07  single    1.355  0.020  1.355
 N38  C06  C05  aromatic  1.397  0.020  1.397
 N38  N22  C21  single    1.338  0.020  1.338
 N38  O07  C08  single    1.411  0.020  1.411
 N38  C04  C05  aromatic  1.379  0.020  1.379
 N38  C08  C09  single    1.517  0.020  1.517
 N38  C09  C10  single    1.522  0.020  1.522
 N38  O34  S11  double    1.456  0.020  1.456
 N38  O33  C21  double    1.223  0.020  1.223
 N38  C21  C13  single    1.528  0.020  1.528
 N38  S11  C10  single    1.791  0.020  1.791
 N38  S11  N12  single    1.645  0.020  1.645
 N38  C13  N12  single    1.454  0.020  1.454
 N38  C13  C14  single    1.534  0.020  1.534
 N38  C14  C15  single    1.525  0.020  1.525
 N38  C16  C15  single    1.527  0.020  1.527
 N38  C16  C17  single    1.527  0.020  1.527
 N38  C15  C20  single    1.530  0.020  1.530
 N38  C17  C18  single    1.526  0.020  1.526
 N38  C20  C19  single    1.527  0.020  1.527
 N38  C18  C19  single    1.527  0.020  1.527
 N38  C01  H1   single    0.970  0.020  1.090
 N38  C01  H2   single    0.970  0.020  1.090
 N38  C01  H3   single    0.970  0.020  1.090
 N38  C04  H4   single    0.930  0.020  1.080
 N38  C05  H5   single    0.930  0.020  1.080
 N38  C08  H6   single    0.970  0.020  1.090
 N38  C08  H7   single    0.970  0.020  1.090
 N38  C09  H8   single    0.970  0.020  1.090
 N38  C09  H9   single    0.970  0.020  1.090
 N38  C10  H10  single    0.970  0.020  1.090
 N38  C10  H11  single    0.970  0.020  1.090
 N38  C13  H12  single    0.970  0.020  1.090
 N38  C14  H13  single    0.970  0.020  1.090
 N38  C14  H14  single    0.970  0.020  1.090
 N38  C15  H15  single    0.970  0.020  1.090
 N38  C16  H16  single    0.970  0.020  1.090
 N38  C16  H17  single    0.970  0.020  1.090
 N38  C17  H18  single    0.970  0.020  1.090
 N38  C17  H19  single    0.970  0.020  1.090
 N38  C18  H20  single    0.970  0.020  1.090
 N38  C18  H21  single    0.970  0.020  1.090
 N38  C19  H22  single    0.970  0.020  1.090
 N38  C19  H23  single    0.970  0.020  1.090
 N38  C20  H24  single    0.970  0.020  1.090
 N38  C20  H25  single    0.970  0.020  1.090
 N38  C23  H26  single    0.970  0.020  1.090
 N38  C24  H27  single    0.970  0.020  1.090
 N38  C24  H28  single    0.970  0.020  1.090
 N38  C25  H29  single    0.970  0.020  1.090
 N38  C28  H30  single    0.970  0.020  1.090
 N38  C28  H31  single    0.970  0.020  1.090
 N38  C29  H32  single    0.970  0.020  1.090
 N38  C29  H33  single    0.970  0.020  1.090
 N38  C31  H34  single    0.970  0.020  1.090
 N38  C31  H35  single    0.970  0.020  1.090
 N38  C36  H36  single    0.930  0.020  1.080
 N38  C37  H37  single    0.930  0.020  1.080
 N38  N12  H38  single    0.890  0.020  1.040
 N38  N22  H39  single    0.860  0.020  1.020
 N38  N27  H40  single    0.860  0.020  1.020
 N38  O32  H41  single    0.850  0.020  0.980

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
 N38  H3   C01  H2   108.71  3.000
 N38  H3   C01  H1   108.63  3.000
 N38  H2   C01  H1   108.72  3.000
 N38  H3   C01  O02  112.13  3.000
 N38  H2   C01  O02  111.92  3.000
 N38  H1   C01  O02  106.62  3.000
 N38  O02  C03  C37  124.84  3.000
 N38  O02  C03  C04  116.43  3.000
 N38  C37  C03  C04  118.72  3.000
 N38  H4   C04  C05  119.73  3.000
 N38  H4   C04  C03  119.56  3.000
 N38  C05  C04  C03  120.71  3.000
 N38  H5   C05  C06  119.58  3.000
 N38  H5   C05  C04  119.76  3.000
 N38  C06  C05  C04  120.66  3.000
 N38  O07  C06  C36  124.76  3.000
 N38  O07  C06  C05  116.46  3.000
 N38  C36  C06  C05  118.78  3.000
 N38  H7   C08  H6   107.79  3.000
 N38  H7   C08  O07  110.82  3.000
 N38  H6   C08  O07  110.18  3.000
 N38  H7   C08  C09  110.27  3.000
 N38  H6   C08  C09  109.90  3.000
 N38  O07  C08  C09  107.89  3.000
 N38  H9   C09  H8   108.07  3.000
 N38  H9   C09  C10  110.22  3.000
 N38  H8   C09  C10  110.09  3.000
 N38  H9   C09  C08  109.85  3.000
 N38  H8   C09  C08  109.34  3.000
 N38  C10  C09  C08  109.26  3.000
 N38  H11  C10  H10  108.46  3.000
 N38  H11  C10  S11  106.39  3.000
 N38  H10  C10  S11  107.21  3.000
 N38  H11  C10  C09  110.87  3.000
 N38  H10  C10  C09  112.11  3.000
 N38  S11  C10  C09  111.55  3.000
 N38  H12  C13  N12  108.36  3.000
 N38  H12  C13  C21  110.53  3.000
 N38  N12  C13  C21  110.33  3.000
 N38  H12  C13  C14  109.51  3.000
 N38  N12  C13  C14  109.68  3.000
 N38  C21  C13  C14  108.43  3.000
 N38  H14  C14  H13  106.46  3.000
 N38  H14  C14  C15  109.31  3.000
 N38  H13  C14  C15  109.21  3.000
 N38  H14  C14  C13  107.72  3.000
 N38  H13  C14  C13  108.72  3.000
 N38  C15  C14  C13  115.06  3.000
 N38  H15  C15  C20  107.81  3.000
 N38  H15  C15  C16  107.95  3.000
 N38  C20  C15  C16  110.80  3.000
 N38  H15  C15  C14  108.48  3.000
 N38  C20  C15  C14  109.34  3.000
 N38  C16  C15  C14  112.33  3.000
 N38  H17  C16  H16  107.00  3.000
 N38  H17  C16  C17  109.42  3.000
 N38  H16  C16  C17  109.65  3.000
 N38  H17  C16  C15  110.23  3.000
 N38  H16  C16  C15  108.62  3.000
 N38  C17  C16  C15  111.80  3.000
 N38  H19  C17  H18  106.69  3.000
 N38  H19  C17  C18  109.53  3.000
 N38  H18  C17  C18  110.38  3.000
 N38  H19  C17  C16  109.09  3.000
 N38  H18  C17  C16  109.45  3.000
 N38  C18  C17  C16  111.57  3.000
 N38  H21  C18  H20  107.19  3.000
 N38  H21  C18  C19  110.24  3.000
 N38  H20  C18  C19  109.30  3.000
 N38  H21  C18  C17  109.94  3.000
 N38  H20  C18  C17  109.42  3.000
 N38  C19  C18  C17  110.68  3.000
 N38  H23  C19  H22  106.98  3.000
 N38  H23  C19  C20  109.28  3.000
 N38  H22  C19  C20  109.59  3.000
 N38  H23  C19  C18  109.47  3.000
 N38  H22  C19  C18  110.32  3.000
 N38  C20  C19  C18  111.10  3.000
 N38  H25  C20  H24  107.19  3.000
 N38  H25  C20  C19  109.44  3.000
 N38  H24  C20  C19  110.28  3.000
 N38  H25  C20  C15  108.93  3.000
 N38  H24  C20  C15  109.19  3.000
 N38  C19  C20  C15  111.69  3.000
 N38  O33  C21  N22  124.11  3.000
 N38  O33  C21  C13  120.50  3.000
 N38  N22  C21  C13  115.38  3.000
 N38  H26  C23  N22  108.05  3.000
 N38  H26  C23  C31  106.33  3.000
 N38  N22  C23  C31  111.00  3.000
 N38  H26  C23  C24  109.85  3.000
 N38  N22  C23  C24  108.72  3.000
 N38  C31  C23  C24  112.78  3.000
 N38  H28  C24  H27  106.85  3.000
 N38  H28  C24  C25  110.01  3.000
 N38  H27  C24  C25  109.39  3.000
 N38  H28  C24  C23  107.69  3.000
 N38  H27  C24  C23  110.00  3.000
 N38  C25  C24  C23  112.72  3.000
 N38  H29  C25  C29  109.40  3.000
 N38  H29  C25  C26  105.88  3.000
 N38  C29  C25  C26  103.37  3.000
 N38  H29  C25  C24  108.80  3.000
 N38  C29  C25  C24  116.11  3.000
 N38  C26  C25  C24  112.72  3.000
 N38  O30  C26  N27  125.99  3.000
 N38  N27  C26  C25  107.59  3.000
 N38  O30  C26  C25  126.40  3.000
 N38  H31  C28  H30  107.84  3.000
 N38  H31  C28  N27  110.93  3.000
 N38  H30  C28  N27  111.08  3.000
 N38  H31  C28  C29  111.86  3.000
 N38  H30  C28  C29  112.83  3.000
 N38  N27  C28  C29  102.31  3.000
 N38  H33  C29  H32  107.29  3.000
 N38  H33  C29  C28  111.91  3.000
 N38  H32  C29  C28  110.17  3.000
 N38  H33  C29  C25  113.46  3.000
 N38  H32  C29  C25  110.00  3.000
 N38  C28  C29  C25  104.02  3.000
 N38  H35  C31  H34  106.99  3.000
 N38  H35  C31  O32  112.08  3.000
 N38  H34  C31  O32  111.65  3.000
 N38  H35  C31  C23  108.08  3.000
 N38  H34  C31  C23  108.73  3.000
 N38  O32  C31  C23  109.18  3.000
 N38  H36  C36  C37  117.72  3.000
 N38  H36  C36  C06  121.68  3.000
 N38  C37  C36  C06  120.60  3.000
 N38  H37  C37  C36  117.86  3.000
 N38  H37  C37  C03  121.61  3.000
 N38  C36  C37  C03  120.52  3.000
 N38  H38  N12  S11  112.98  3.000
 N38  H38  N12  C13  113.47  3.000
 N38  S11  N12  C13  120.92  3.000
 N38  H39  N22  C23  116.27  3.000
 N38  H39  N22  C21  118.29  3.000
 N38  C23  N22  C21  123.85  3.000
 N38  H40  N27  C28  122.50  3.000
 N38  H40  N27  C26  121.90  3.000
 N38  C28  N27  C26  114.77  3.000
 N38  C03  O02  C01  118.20  3.000
 N38  C08  O07  C06  118.19  3.000
 N38  O35  S11  O34  119.34  3.000
 N38  O34  S11  N12  107.08  3.000
 N38  O35  S11  N12  106.08  3.000
 N38  N12  S11  C10  107.81  3.000
 N38  O34  S11  C10  107.60  3.000
 N38  O35  S11  C10  108.45  3.000
 N38  H41  O32  C31  108.42  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
 N38  CONST_01  C06  C36  C37  C03     0.00   0.0  0
 N38  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 N38  CONST_03  C36  C37  C03  C04     0.00   0.0  0
 N38  CONST_04  C36  C06  C05  C04     0.00   0.0  0
 N38  CONST_05  C37  C36  C06  C05     0.00   0.0  0
 N38  CONST_06  C37  C03  C04  C05     0.00   0.0  0
 N38  CONST_07  C28  N27  C26  C25     0.00   0.0  0
 N38  CONST_08  O07  C06  C05  C04   180.00   0.0  0
 N38  CONST_09  O02  C03  C04  C05   180.00   0.0  0
 N38  CONST_10  O02  C03  C37  C36   180.00   0.0  0
 N38  CONST_11  O07  C06  C36  C37   180.00   0.0  0
 N38  CONST_12  O30  C26  N27  C28   180.00   0.0  0
 N38  CONST_13  H36  C36  C37  C03   180.00   0.0  0
 N38  CONST_14  H5   C05  C04  C03   180.00   0.0  0
 N38  CONST_15  H37  C37  C03  C04   180.00   0.0  0
 N38  CONST_16  H4   C04  C05  C06   180.00   0.0  0
 N38  CONST_17  H40  N27  C26  C25   180.00   0.0  0
 N38  CONST_18  C23  N22  C21  C13   180.00   0.0  0
 N38  CONST_19  O33  C21  N22  C23     0.00   0.0  0
 N38  CONST_20  H39  N22  C21  C13     0.00   0.0  0
 N38  Var_01    C18  C17  C16  C15    55.11  30.0  1
 N38  Var_02    C18  C19  C20  C15   -56.05  30.0  1
 N38  Var_03    C19  C18  C17  C16   -55.61  30.0  1
 N38  Var_04    C20  C19  C18  C17    56.00  30.0  1
 N38  Var_05    N27  C28  C29  C25    26.98  30.0  1
 N38  Var_06    C29  C28  N27  C26   -18.79  30.0  1
 N38  Var_07    C37  C03  O02  C01    -1.67  30.0  2
 N38  Var_08    C36  C06  O07  C08     8.46  30.0  1
 N38  Var_09    C09  C08  O07  C06   174.25  30.0  3
 N38  Var_10    H1   C01  O02  C03  -179.08  30.0  3
 N38  Var_11    S11  C10  C09  C08   174.07  30.0  3
 N38  Var_12    O35  S11  C10  C09    64.67  30.0  1
 N38  Var_13    O07  C08  C09  C10  -178.35  30.0  1
 N38  Var_14    C13  N12  S11  C10    65.13  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
 N38  chir_01  C13  C21  N12  C14  negativ
 N38  chir_02  C15  C14  C16  C20  positiv
 N38  chir_03  C23  N22  C31  C24  positiv
 N38  chir_04  C25  C24  C29  C26  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
 N38  plan-1  C13  0.020
 N38  plan-1  C21  0.020
 N38  plan-1  C23  0.020
 N38  plan-1  N22  0.020
 N38  plan-1  O33  0.020
 N38  plan-1  H39  0.020
 N38  plan-2  C03  0.020
 N38  plan-2  C04  0.020
 N38  plan-2  C05  0.020
 N38  plan-2  C06  0.020
 N38  plan-2  C36  0.020
 N38  plan-2  C37  0.020
 N38  plan-2  O02  0.020
 N38  plan-2  O07  0.020
 N38  plan-2  H4   0.020
 N38  plan-2  H5   0.020
 N38  plan-2  H36  0.020
 N38  plan-2  H37  0.020
 N38  plan-3  C25  0.020
 N38  plan-3  C26  0.020
 N38  plan-3  C28  0.020
 N38  plan-3  N27  0.020
 N38  plan-3  O30  0.020
 N38  plan-3  H40  0.020

