# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:57:45 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
#
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
 0ZW  0ZW  N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide  peptide  77  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ZW
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
 0ZW  O1    O  O     0  -0.520    5.2422  -2.2768   0.9955
 0ZW  C     C  C     0   0.767    5.4400  -1.0780   0.9728
 0ZW  O2    O  O2    0  -0.504    6.6102  -0.4752   1.1769
 0ZW  CT    C  CT    0   0.190    7.8331  -1.2065   1.4602
 0ZW  C1    C  CH3   0  -0.673    8.1988  -2.1348   0.3075
 0ZW  C2    C  CH3   0  -0.658    8.8735  -0.0989   1.5745
 0ZW  C3    C  CH3   0  -0.670    7.7221  -1.9549   2.7823
 0ZW  N     N  NH1   0  -0.662    4.4847  -0.1612   0.7166
 0ZW  CA    C  CH1   0  -0.205    3.1092  -0.5298   0.5060
 0ZW  C4    C  C     0   0.561    2.4393   0.5691  -0.3081
 0ZW  O     O  O     0  -0.478    2.7990   1.7328  -0.2382
 0ZW  CB    C  CH3   0  -0.650    2.3370  -0.7204   1.8146
 0ZW  N1    N  NH1   0  -0.627    1.4052   0.1453  -1.0543
 0ZW  CA1   C  CH1   0  -0.218    0.5281   1.0247  -1.7752
 0ZW  C5    C  C     0   0.679   -0.8190   1.0902  -1.0976
 0ZW  O3    O  O     0  -0.492   -1.1477   0.2590  -0.2141
 0ZW  CB1   C  CH1   0  -0.243    0.3674   0.6129  -3.2565
 0ZW  CG1   C  CH3   0  -0.654    1.7274   0.5838  -3.9411
 0ZW  CG2   C  CH3   0  -0.679   -0.3729  -0.7100  -3.4266
 0ZW  N2    N  NH1   0  -0.600   -1.7088   1.9860  -1.4409
 0ZW  CA2   C  CH1   0  -0.284   -2.9792   1.8759  -0.7266
 0ZW  CB2   C  CH2   0  -0.440   -4.1517   1.8688  -1.7002
 0ZW  CG    C  CH2   0  -0.442   -5.4859   1.9316  -0.9680
 0ZW  CD    C  CH2   0  -0.449   -6.6711   1.9263  -1.9259
 0ZW  CE    C  CH2   0  -0.303   -7.9803   2.0110  -1.1688
 0ZW  NZ    N  NT3   1  -0.777   -9.1395   1.9937  -2.1002
 0ZW  B     B  B     0   0.620   -2.7649   0.5136   0.1696
 0ZW  O4    O  OH1   0  -0.697   -3.4450  -0.6127  -0.3518
 0ZW  C11   C  CH2   0  -0.171   -2.7562  -0.2725   2.5018
 0ZW  O11   O  O2    0  -0.509   -2.8048   0.7717   1.5636
 0ZW  C21   C  CH2   0  -0.488   -4.1423  -0.6682   2.9965
 0ZW  C31   C  CH2   0  -0.142   -4.0675  -1.7247   4.0815
 0ZW  O31   O  OH1   0  -0.674   -5.3780  -2.0615   4.4856
 0ZW  H11   H  HCH3  0   0.235    8.2260  -1.5895  -0.6376
 0ZW  H12   H  HCH3  0   0.234    9.1961  -2.5416   0.4790
 0ZW  H13   H  HCH3  0   0.247    7.5108  -2.9710   0.2104
 0ZW  H21   H  HCH3  0   0.237    8.6369   0.5914   2.3855
 0ZW  H22   H  HCH3  0   0.230    9.8528  -0.5304   1.7795
 0ZW  H23   H  HCH3  0   0.237    8.9473   0.4703   0.6466
 0ZW  H31   H  HCH3  0   0.245    7.0303  -2.7926   2.7288
 0ZW  H32   H  HCH3  0   0.234    8.7015  -2.3486   3.0565
 0ZW  H33   H  HCH3  0   0.234    7.4008  -1.2864   3.5829
 0ZW  H     H  HNH1  0   0.396    4.6999   0.8210   0.7976
 0ZW  HA    H  HCH1  0   0.278    3.0831  -1.4635  -0.0600
 0ZW  HB1   H  HCH3  0   0.238    2.3624   0.1899   2.4141
 0ZW  HB2   H  HCH3  0   0.237    1.2947  -0.9781   1.6243
 0ZW  HB3   H  HCH3  0   0.252    2.7826  -1.5278   2.3941
 0ZW  H1    H  HNH1  0   0.411    1.1780  -0.8369  -1.0380
 0ZW  HA1   H  HCH1  0   0.315    0.9664   2.0248  -1.7533
 0ZW  HB    H  HCH1  0   0.250   -0.2298   1.3980  -3.7299
 0ZW  HG11  H  HCH3  0   0.227    2.3599  -0.2086  -3.5394
 0ZW  HG12  H  HCH3  0   0.241    1.6047   0.4006  -5.0088
 0ZW  HG13  H  HCH3  0   0.235    2.2573   1.5300  -3.8215
 0ZW  HG21  H  HCH3  0   0.243   -1.3913  -0.6721  -3.0364
 0ZW  HG22  H  HCH3  0   0.249   -0.4438  -0.9581  -4.4857
 0ZW  HG23  H  HCH3  0   0.226    0.1445  -1.5391  -2.9395
 0ZW  HN1   H  HNH1  0   0.408   -1.5075   2.7158  -2.1092
 0ZW  HA2   H  HCH1  0   0.230   -3.0720   2.7565  -0.0797
 0ZW  HB11  H  HCH2  0   0.220   -4.0810   2.7279  -2.3781
 0ZW  HB21  H  HCH2  0   0.223   -4.1136   0.9740  -2.3278
 0ZW  HG1   H  HCH2  0   0.245   -5.5704   1.0858  -0.2813
 0ZW  HG2   H  HCH2  0   0.222   -5.5208   2.8370  -0.3530
 0ZW  HD1   H  HCH2  0   0.244   -6.5914   2.7695  -2.6185
 0ZW  HD2   H  HCH2  0   0.245   -6.6526   1.0138  -2.5292
 0ZW  HE1   H  HCH2  0   0.290   -8.1095   1.1689  -0.4919
 0ZW  HE2   H  HCH2  0   0.290   -8.0537   2.9314  -0.5931
 0ZW  HZ1   H  HNT3  0   0.478  -10.0266   2.0496  -1.6014
 0ZW  HZ2   H  HNT3  0   0.468   -9.1134   2.7780  -2.7509
 0ZW  HZ3   H  HNT3  0   0.468   -9.1650   1.1395  -2.6565
 0ZW  HO    H  HOH1  0   0.450   -3.4226  -1.3821   0.2227
 0ZW  H111  H  HCH2  0   0.188   -2.2353  -1.1609   2.1156
 0ZW  H121  H  HCH2  0   0.215   -2.1594   0.0668   3.3563
 0ZW  H211  H  HCH2  0   0.226   -4.6511   0.2201   3.3823
 0ZW  H221  H  HCH2  0   0.220   -4.7434  -1.0438   2.1629
 0ZW  H311  H  HCH2  0   0.190   -3.5309  -2.6039   3.6996
 0ZW  H321  H  HCH2  0   0.190   -3.4765  -1.3404   4.9240
 0ZW  HO3   H  HOH1  0   0.452   -5.3153  -2.7285   5.1750

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
 0ZW  O1   C     double  1.215  0.020  1.215
 0ZW  C    O2    single  1.332  0.020  1.332
 0ZW  O2   CT    single  1.453  0.020  1.453
 0ZW  CT   C1    single  1.525  0.020  1.525
 0ZW  CT   C2    single  1.524  0.020  1.524
 0ZW  CT   C3    single  1.523  0.020  1.523
 0ZW  C1   H11   single  0.970  0.020  1.090
 0ZW  C1   H12   single  0.970  0.020  1.090
 0ZW  C1   H13   single  0.970  0.020  1.090
 0ZW  C2   H21   single  0.970  0.020  1.090
 0ZW  C2   H22   single  0.970  0.020  1.090
 0ZW  C2   H23   single  0.970  0.020  1.090
 0ZW  C3   H31   single  0.970  0.020  1.090
 0ZW  C3   H32   single  0.970  0.020  1.090
 0ZW  C3   H33   single  0.970  0.020  1.090
 0ZW  N    CA    single  1.458  0.019  1.458
 0ZW  N    H     single  0.860  0.020  0.860
 0ZW  CA   C4    single  1.523  0.020  1.523
 0ZW  CA   CB    single  1.521  0.033  1.521
 0ZW  CA   HA    single  0.970  0.020  0.970
 0ZW  C4   O     double  1.220  0.020  1.220
 0ZW  CB   HB1   single  0.970  0.020  1.090
 0ZW  CB   HB2   single  0.970  0.020  1.090
 0ZW  CB   HB3   single  0.970  0.020  1.090
 0ZW  N1   CA1   single  1.436  0.020  1.436
 0ZW  N1   H1    single  0.860  0.020  1.020
 0ZW  CA1  C5    single  1.509  0.020  1.509
 0ZW  CA1  CB1   single  1.546  0.020  1.546
 0ZW  CA1  HA1   single  0.970  0.020  1.090
 0ZW  C5   O3    double  1.257  0.020  1.257
 0ZW  CB1  CG1   single  1.523  0.020  1.523
 0ZW  CB1  CG2   single  1.525  0.020  1.525
 0ZW  CB1  HB    single  0.970  0.020  1.090
 0ZW  CG1  HG11  single  0.970  0.020  1.090
 0ZW  CG1  HG12  single  0.970  0.020  1.090
 0ZW  CG1  HG13  single  0.970  0.020  1.090
 0ZW  CG2  HG21  single  0.970  0.020  1.090
 0ZW  CG2  HG22  single  0.970  0.020  1.090
 0ZW  CG2  HG23  single  0.970  0.020  1.090
 0ZW  N2   CA2   single  1.462  0.020  1.462
 0ZW  N2   HN1   single  0.860  0.020  1.020
 0ZW  CA2  CB2   single  1.524  0.020  1.524
 0ZW  CA2  B     single  1.645  0.020  1.645
 0ZW  CA2  HA2   single  0.970  0.020  1.090
 0ZW  CB2  CG    single  1.523  0.020  1.523
 0ZW  CB2  HB11  single  0.970  0.020  1.090
 0ZW  CB2  HB21  single  0.970  0.020  1.090
 0ZW  CG   CD    single  1.524  0.020  1.524
 0ZW  CG   HG1   single  0.970  0.020  1.090
 0ZW  CG   HG2   single  0.970  0.020  1.090
 0ZW  CD   CE    single  1.515  0.020  1.515
 0ZW  CD   HD1   single  0.970  0.020  1.090
 0ZW  CD   HD2   single  0.970  0.020  1.090
 0ZW  CE   NZ    single  1.487  0.020  1.487
 0ZW  CE   HE1   single  0.970  0.020  1.090
 0ZW  CE   HE2   single  0.970  0.020  1.090
 0ZW  NZ   HZ1   single  0.890  0.020  1.040
 0ZW  NZ   HZ2   single  0.890  0.020  1.040
 0ZW  NZ   HZ3   single  0.890  0.020  1.040
 0ZW  B    O4    single  1.415  0.020  1.415
 0ZW  O4   HO    single  0.850  0.020  0.980
 0ZW  C11  O11   single  1.405  0.020  1.405
 0ZW  C11  C21   single  1.524  0.020  1.524
 0ZW  C11  H111  single  0.970  0.020  1.090
 0ZW  C11  H121  single  0.970  0.020  1.090
 0ZW  C21  C31   single  1.516  0.020  1.516
 0ZW  C21  H211  single  0.970  0.020  1.090
 0ZW  C21  H221  single  0.970  0.020  1.090
 0ZW  C31  O31   single  1.412  0.020  1.412
 0ZW  C31  H311  single  0.970  0.020  1.090
 0ZW  C31  H321  single  0.970  0.020  1.090
 0ZW  O31  HO3   single  0.850  0.020  0.980
 0ZW  C    N     single  1.349  0.020  1.349
 0ZW  C4   N1    single  1.344  0.020  1.344
 0ZW  C5   N2    single  1.308  0.020  1.308
 0ZW  B    O11   single  1.418  0.020  1.418

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
 0ZW  N     C    O2    110.11  3.000
 0ZW  N     C    O1    123.97  3.000
 0ZW  O2    C    O1    125.92  3.000
 0ZW  CT    O2   C     122.79  3.000
 0ZW  C3    CT   C2    109.98  3.000
 0ZW  C3    CT   C1    111.99  3.000
 0ZW  C2    CT   C1    109.60  3.000
 0ZW  C3    CT   O2    110.81  3.000
 0ZW  C2    CT   O2    102.91  3.000
 0ZW  C1    CT   O2    111.16  3.000
 0ZW  H13   C1   H12   107.81  3.000
 0ZW  H13   C1   H11   108.82  3.000
 0ZW  H12   C1   H11   107.44  3.000
 0ZW  H13   C1   CT    112.59  3.000
 0ZW  H12   C1   CT    109.12  3.000
 0ZW  H11   C1   CT    110.88  3.000
 0ZW  H23   C2   H22   107.81  3.000
 0ZW  H23   C2   H21   108.46  3.000
 0ZW  H22   C2   H21   107.79  3.000
 0ZW  H23   C2   CT    111.20  3.000
 0ZW  H22   C2   CT    109.88  3.000
 0ZW  H21   C2   CT    111.57  3.000
 0ZW  H33   C3   H32   107.52  3.000
 0ZW  H33   C3   H31   108.70  3.000
 0ZW  H32   C3   H31   107.79  3.000
 0ZW  H33   C3   CT    110.93  3.000
 0ZW  H32   C3   CT    109.27  3.000
 0ZW  H31   C3   CT    112.46  3.000
 0ZW  H     N    CA    114.00  3.000
 0ZW  H     N    C     119.71  3.000
 0ZW  CA    N    C     111.00  2.800
 0ZW  HA    CA   CB    109.00  3.000
 0ZW  HA    CA   C4    109.23  3.000
 0ZW  CB    CA   C4    108.96  3.000
 0ZW  HA    CA   N     110.00  3.000
 0ZW  CB    CA   N     110.40  1.500
 0ZW  C4    CA   N     108.29  3.000
 0ZW  N1    C4   O     124.02  3.000
 0ZW  N1    C4   CA    114.07  3.000
 0ZW  O     C4   CA    121.87  3.000
 0ZW  HB3   CB   HB2   107.99  3.000
 0ZW  HB3   CB   HB1   108.48  3.000
 0ZW  HB2   CB   HB1   108.39  3.000
 0ZW  HB3   CB   CA    109.91  3.000
 0ZW  HB2   CB   CA    111.24  3.000
 0ZW  HB1   CB   CA    110.74  3.000
 0ZW  H1    N1   CA1   117.84  3.000
 0ZW  H1    N1   C4    118.14  3.000
 0ZW  CA1   N1   C4    123.75  3.000
 0ZW  HA1   CA1  CB1   107.75  3.000
 0ZW  HA1   CA1  C5    108.03  3.000
 0ZW  CB1   CA1  C5    110.42  3.000
 0ZW  HA1   CA1  N1    107.79  3.000
 0ZW  CB1   CA1  N1    112.42  3.000
 0ZW  C5    CA1  N1    110.26  3.000
 0ZW  N2    C5   O3    117.34  3.000
 0ZW  N2    C5   CA1   121.26  3.000
 0ZW  O3    C5   CA1   121.35  3.000
 0ZW  HB    CB1  CG2   108.01  3.000
 0ZW  HB    CB1  CG1   107.86  3.000
 0ZW  CG2   CB1  CG1   111.51  3.000
 0ZW  HB    CB1  CA1   106.27  3.000
 0ZW  CG2   CB1  CA1   112.85  3.000
 0ZW  CG1   CB1  CA1   110.06  3.000
 0ZW  HG13  CG1  HG12  107.92  3.000
 0ZW  HG13  CG1  HG11  107.95  3.000
 0ZW  HG12  CG1  HG11  107.69  3.000
 0ZW  HG13  CG1  CB1   111.59  3.000
 0ZW  HG12  CG1  CB1   110.06  3.000
 0ZW  HG11  CG1  CB1   111.48  3.000
 0ZW  HG23  CG2  HG22  106.94  3.000
 0ZW  HG23  CG2  HG21  108.00  3.000
 0ZW  HG22  CG2  HG21  107.13  3.000
 0ZW  HG23  CG2  CB1   112.26  3.000
 0ZW  HG22  CG2  CB1   109.71  3.000
 0ZW  HG21  CG2  CB1   112.51  3.000
 0ZW  HN1   N2   CA2   123.44  3.000
 0ZW  HN1   N2   C5    122.20  3.000
 0ZW  CA2   N2   C5    114.29  3.000
 0ZW  HA2   CA2  B     110.77  3.000
 0ZW  HA2   CA2  CB2   108.39  3.000
 0ZW  B     CA2  CB2   116.39  3.000
 0ZW  HA2   CA2  N2    107.54  3.000
 0ZW  B     CA2  N2    102.44  3.000
 0ZW  CB2   CA2  N2    110.91  3.000
 0ZW  HB21  CB2  HB11  106.50  3.000
 0ZW  HB21  CB2  CG    109.88  3.000
 0ZW  HB11  CB2  CG    108.74  3.000
 0ZW  HB21  CB2  CA2   110.10  3.000
 0ZW  HB11  CB2  CA2   109.98  3.000
 0ZW  CG    CB2  CA2   111.51  3.000
 0ZW  HG2   CG   HG1   106.53  3.000
 0ZW  HG2   CG   CD    109.34  3.000
 0ZW  HG1   CG   CD    109.40  3.000
 0ZW  HG2   CG   CB2   109.39  3.000
 0ZW  HG1   CG   CB2   109.75  3.000
 0ZW  CD    CG   CB2   112.27  3.000
 0ZW  HD2   CD   HD1   107.01  3.000
 0ZW  HD2   CD   CE    109.68  3.000
 0ZW  HD1   CD   CE    109.65  3.000
 0ZW  HD2   CD   CG    109.66  3.000
 0ZW  HD1   CD   CG    109.79  3.000
 0ZW  CE    CD   CG    110.97  3.000
 0ZW  HE2   CE   HE1   108.51  3.000
 0ZW  HE2   CE   NZ    106.78  3.000
 0ZW  HE1   CE   NZ    106.75  3.000
 0ZW  HE2   CE   CD    111.71  3.000
 0ZW  HE1   CE   CD    111.73  3.000
 0ZW  NZ    CE   CD    111.10  3.000
 0ZW  HZ3   NZ   HZ2   107.28  3.000
 0ZW  HZ3   NZ   HZ1   106.93  3.000
 0ZW  HZ2   NZ   HZ1   107.00  3.000
 0ZW  HZ3   NZ   CE    111.77  3.000
 0ZW  HZ2   NZ   CE    111.77  3.000
 0ZW  HZ1   NZ   CE    111.79  3.000
 0ZW  O11   B    O4    119.56  3.000
 0ZW  O11   B    CA2   112.41  3.000
 0ZW  O4    B    CA2   113.32  3.000
 0ZW  HO    O4   B     113.95  3.000
 0ZW  H121  C11  H111  105.42  3.000
 0ZW  H121  C11  C21   108.82  3.000
 0ZW  H111  C11  C21   109.57  3.000
 0ZW  H121  C11  O11   108.03  3.000
 0ZW  H111  C11  O11   112.47  3.000
 0ZW  C21   C11  O11   112.23  3.000
 0ZW  C11   O11  B     121.35  3.000
 0ZW  H221  C21  H211  106.97  3.000
 0ZW  H221  C21  C31   109.46  3.000
 0ZW  H211  C21  C31   109.66  3.000
 0ZW  H221  C21  C11   109.97  3.000
 0ZW  H211  C21  C11   109.06  3.000
 0ZW  C31   C21  C11   111.61  3.000
 0ZW  H321  C31  H311  106.49  3.000
 0ZW  H321  C31  O31   111.30  3.000
 0ZW  H311  C31  O31   111.22  3.000
 0ZW  H321  C31  C21   109.37  3.000
 0ZW  H311  C31  C21   109.45  3.000
 0ZW  O31   C31  C21   108.98  3.000
 0ZW  HO3   O31  C31   108.07  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
 0ZW  CONST_01  CA1   N1   C4   CA    180.00   0.0  0
 0ZW  CONST_02  CA1   N1   C4   O       0.00   0.0  0
 0ZW  CONST_03  CA2   N2   C5   CA1   180.00   0.0  0
 0ZW  CONST_04  CA2   N2   C5   O3      0.00   0.0  0
 0ZW  CONST_05  H1    N1   C4   CA      0.00   0.0  0
 0ZW  CONST_06  HN1   N2   C5   CA1     0.00   0.0  0
 0ZW  Var_01    CA    N    C    O1      3.04  30.0  2
 0ZW  Var_02    C1    CT   O2   C      61.33  30.0  3
 0ZW  Var_03    N     C    O2   CT   -179.24  30.0  1
 0ZW  Var_04    CD    CG   CB2  CA2   179.97  30.0  3
 0ZW  Var_05    CE    CD   CG   CB2  -179.13  30.0  3
 0ZW  Var_06    NZ    CE   CD   CG   -179.49  30.0  3
 0ZW  Var_07    C21   C11  O11  B     -97.30  30.0  2
 0ZW  Var_08    O31   C31  C21  C11  -179.25  30.0  3
 0ZW  Var_09    C31   C21  C11  O11  -175.84  30.0  3
 0ZW  Var_10    H11   C1   CT   O2     52.69  30.0  3
 0ZW  Var_11    H21   C2   CT   O2     61.09  30.0  3
 0ZW  Var_12    H31   C3   CT   O2     70.17  30.0  3
 0ZW  Var_13    HG11  CG1  CB1  CA1    66.73  30.0  3
 0ZW  Var_14    HG21  CG2  CB1  CA1    61.70  30.0  3
 0ZW  Var_15    HZ1   NZ   CE   CD    179.96  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
 0ZW  chir_01  CA   N   C4   CB   positiv
 0ZW  chir_02  CA1  N1  C5   CB1  positiv
 0ZW  chir_03  CA2  N2  CB2  B    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
 0ZW  plan-1  CA   0.020
 0ZW  plan-1  C4   0.020
 0ZW  plan-1  O    0.020
 0ZW  plan-1  N1   0.020
 0ZW  plan-1  CA1  0.020
 0ZW  plan-1  H1   0.020
 0ZW  plan-2  CA1  0.020
 0ZW  plan-2  C5   0.020
 0ZW  plan-2  O3   0.020
 0ZW  plan-2  N2   0.020
 0ZW  plan-2  CA2  0.020
 0ZW  plan-2  HN1  0.020
 0ZW  plan-3  O1   0.020
 0ZW  plan-3  C    0.020
 0ZW  plan-3  O2   0.020
 0ZW  plan-3  N    0.020

