# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:03:57 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: ethyl [(1S)-5-amino-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)pentyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1
#
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
 C4A  C4A  'ethyl [(1S)-5-amino-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)pentyl]carbamate'  ligand  71  38  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C4A
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
 C4A  N1    N  NH2   0  -0.801    9.8009  -1.9229  -2.9140
 C4A  C2    C  CH2   0  -0.271    8.6900  -0.9999  -2.7276
 C4A  C4    C  CH2   0  -0.421    6.7628  -0.3606  -1.2186
 C4A  C5    C  CH2   0  -0.460    5.9606  -0.7238   0.0253
 C4A  C6    C  CH1   0  -0.197    4.7896   0.2357   0.2744
 C4A  C3    C  CH2   0  -0.430    7.9229  -1.3192  -1.4539
 C4A  O9    O  O     0  -0.516    3.2413   2.5102   0.5326
 C4A  N7    N  NH1   0  -0.663    5.2819   1.5350   0.6312
 C4A  O10   O  O2    0  -0.479    5.0618   3.6617   1.2001
 C4A  C11   C  CH2   0  -0.173    4.2816   4.8494   1.3889
 C4A  C12   C  CH3   0  -0.690    5.2076   5.9287   1.8949
 C4A  C15   C  CR5   0   0.230    2.9121  -1.3685   0.9711
 C4A  N16   N  N     0  -0.111    2.6838  -1.6734  -0.2688
 C4A  O17   O  O     0  -0.305    1.7243  -2.6256  -0.1979
 C4A  C18   C  CR5   0   0.536    1.4475  -2.8196   1.0917
 C4A  C19   C  CH2   0  -0.647    0.3890  -3.7952   1.4503
 C4A  C20   C  CR6   0   0.104   -0.9676  -3.2895   1.0211
 C4A  C21   C  CR16  0  -0.291   -1.5754  -3.7674  -0.1338
 C4A  C22   C  CR16  0  -0.252   -2.8112  -3.2812  -0.5295
 C4A  C23   C  CR6   0  -0.049   -3.4518  -2.2915   0.2106
 C4A  C24   C  CR16  0  -0.277   -2.8465  -1.8200   1.3738
 C4A  C25   C  CR16  0  -0.261   -1.6168  -2.3166   1.7744
 C4A  C26   C  C     0   0.535   -4.7861  -1.8054  -0.2603
 C4A  O27   O  O     0  -0.486   -5.5129  -2.5168  -0.9402
 C4A  N28   N  NH1   0  -0.663   -5.1171  -0.5571   0.1152
 C4A  C29   C  CR15  0  -0.078   -6.3469   0.0933  -0.2611
 C4A  C30   C  CH2   0  -0.498   -6.8617   1.0534   0.8240
 C4A  C31   C  CR56  0   0.087   -7.6904   2.0228   0.0308
 C4A  C32   C  CR56  0   0.090   -7.3446   1.9663  -1.3189
 C4A  C33   C  CH2   0  -0.489   -6.2554   0.9558  -1.5356
 C4A  C34   C  CR16  0  -0.325   -7.9736   2.7879  -2.2404
 C4A  C35   C  CR16  0  -0.260   -8.9574   3.6685  -1.8000
 C4A  C36   C  CR16  0  -0.260   -9.3038   3.7226  -0.4542
 C4A  C37   C  CR16  0  -0.322   -8.6699   2.8985   0.4708
 C4A  N38   N  N     0  -0.426    2.1550  -2.0659   1.8615
 C4A  C13   C  C     0   0.358    3.9043  -0.3327   1.3718
 C4A  HN11  H  HNH2  0   0.337    9.4342  -2.8511  -3.0871
 C4A  HN12  H  HNH2  0   0.345   10.3064  -1.6733  -3.7544
 C4A  H21A  H  HCH2  0   0.189    7.9854  -0.9872  -3.5720
 C4A  H22A  H  HCH2  0   0.212    9.0960   0.0130  -2.6552
 C4A  H41   H  HCH2  0   0.226    6.0965  -0.3690  -2.0868
 C4A  H42   H  HCH2  0   0.228    7.1486   0.6594  -1.1360
 C4A  H51   H  HCH2  0   0.249    6.6062  -0.7364   0.9091
 C4A  H52   H  HCH2  0   0.262    5.5707  -1.7381  -0.0861
 C4A  H6    H  HCH1  0   0.284    4.2049   0.3017  -0.6476
 C4A  H31   H  HCH2  0   0.219    8.6092  -1.2866  -0.6028
 C4A  H32   H  HCH2  0   0.216    7.5415  -2.3452  -1.5075
 C4A  HN7   H  HNH1  0   0.406    6.2207   1.6190   0.9893
 C4A  H111  H  HCH2  0   0.233    3.4805   4.6596   2.1060
 C4A  H112  H  HCH2  0   0.233    3.8237   5.1455   0.4430
 C4A  H121  H  HCH3  0   0.239    4.6402   6.8479   2.0366
 C4A  H122  H  HCH3  0   0.236    5.6539   5.6593   2.8522
 C4A  H123  H  HCH3  0   0.236    6.0076   6.1367   1.1843
 C4A  H191  H  HCH2  0   0.318    0.6097  -4.7553   0.9803
 C4A  H192  H  HCH2  0   0.318    0.4270  -3.9404   2.5294
 C4A  H21   H  HCR6  0   0.265   -1.0856  -4.5285  -0.7286
 C4A  H22   H  HCR6  0   0.263   -3.2759  -3.6683  -1.4264
 C4A  H24   H  HCR6  0   0.263   -3.3340  -1.0828   1.9992
 C4A  H25   H  HCR6  0   0.266   -1.1640  -1.9474   2.6865
 C4A  H28   H  HNH1  0   0.403   -4.4055   0.0279   0.5246
 C4A  H29   H  HCR5  0   0.273   -7.0988  -0.6801  -0.4208
 C4A  H301  H  HCH2  0   0.263   -7.4153   0.5377   1.6095
 C4A  H302  H  HCH2  0   0.253   -6.0258   1.5752   1.3048
 C4A  H331  H  HCH2  0   0.252   -5.2792   1.4507  -1.5876
 C4A  H332  H  HCH2  0   0.259   -6.3679   0.3679  -2.4473
 C4A  H34   H  HCR6  0   0.247   -7.7092   2.7466  -3.2903
 C4A  H35   H  HCR6  0   0.252   -9.4595   4.3136  -2.5094
 C4A  H36   H  HCR6  0   0.252  -10.0754   4.4069  -0.1247
 C4A  H37   H  HCR6  0   0.247   -8.9457   2.9408   1.5177
 C4A  C8    C  C     0   0.760    4.4293   2.5713   0.7764
 C4A  O14   O  O     0  -0.341    3.9863  -0.0089   2.5270

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
 C4A  N1   C2    single    1.456  0.020  1.456
 C4A  N1   HN11  single    0.890  0.020  1.040
 C4A  N1   HN12  single    0.890  0.020  1.040
 C4A  C2   C3    single    1.521  0.020  1.521
 C4A  C2   H21A  single    0.970  0.020  1.090
 C4A  C2   H22A  single    0.970  0.020  1.090
 C4A  C4   C5    single    1.524  0.020  1.524
 C4A  C4   C3    single    1.523  0.020  1.523
 C4A  C4   H41   single    0.970  0.020  1.090
 C4A  C4   H42   single    0.970  0.020  1.090
 C4A  C5   C6    single    1.534  0.020  1.534
 C4A  C5   H51   single    0.970  0.020  1.090
 C4A  C5   H52   single    0.970  0.020  1.090
 C4A  C6   N7    single    1.435  0.020  1.435
 C4A  C6   C13   single    1.520  0.020  1.520
 C4A  C6   H6    single    0.970  0.020  1.090
 C4A  C3   H31   single    0.970  0.020  1.090
 C4A  C3   H32   single    0.970  0.020  1.090
 C4A  C8   O9    double    1.214  0.020  1.214
 C4A  C8   N7    single    1.350  0.020  1.350
 C4A  C8   O10   single    1.330  0.020  1.330
 C4A  N7   HN7   single    0.860  0.020  1.020
 C4A  O10  C11   single    1.434  0.020  1.434
 C4A  C11  C12   single    1.509  0.020  1.509
 C4A  C11  H111  single    0.970  0.020  1.090
 C4A  C11  H112  single    0.970  0.020  1.090
 C4A  C12  H121  single    0.970  0.020  1.090
 C4A  C12  H122  single    0.970  0.020  1.090
 C4A  C12  H123  single    0.970  0.020  1.090
 C4A  O14  C13   double    1.202  0.020  1.202
 C4A  C15  N16   aromatic  1.297  0.020  1.297
 C4A  C15  N38   aromatic  1.361  0.020  1.361
 C4A  C15  C13   single    1.489  0.020  1.489
 C4A  N16  O17   aromatic  1.354  0.020  1.354
 C4A  O17  C18   aromatic  1.333  0.020  1.333
 C4A  C18  C19   single    1.484  0.020  1.484
 C4A  C18  N38   aromatic  1.289  0.020  1.289
 C4A  C19  C20   single    1.510  0.020  1.510
 C4A  C19  H191  single    0.970  0.020  1.090
 C4A  C19  H192  single    0.970  0.020  1.090
 C4A  C20  C21   aromatic  1.390  0.020  1.390
 C4A  C20  C25   aromatic  1.391  0.020  1.391
 C4A  C21  C22   aromatic  1.386  0.020  1.386
 C4A  C21  H21   single    0.930  0.020  1.080
 C4A  C22  C23   aromatic  1.392  0.020  1.392
 C4A  C22  H22   single    0.930  0.020  1.080
 C4A  C23  C24   aromatic  1.393  0.020  1.393
 C4A  C23  C26   single    1.496  0.020  1.496
 C4A  C24  C25   aromatic  1.385  0.020  1.385
 C4A  C24  H24   single    0.930  0.020  1.080
 C4A  C25  H25   single    0.930  0.020  1.080
 C4A  C26  O27   double    1.223  0.020  1.223
 C4A  C26  N28   single    1.345  0.020  1.345
 C4A  N28  C29   single    1.441  0.020  1.441
 C4A  N28  H28   single    0.860  0.020  1.020
 C4A  C29  C30   single    1.538  0.020  1.538
 C4A  C29  C33   single    1.542  0.020  1.542
 C4A  C29  H29   single    0.970  0.020  1.090
 C4A  C30  C31   single    1.502  0.020  1.502
 C4A  C30  H301  single    0.970  0.020  1.090
 C4A  C30  H302  single    0.970  0.020  1.090
 C4A  C31  C32   aromatic  1.394  0.020  1.394
 C4A  C31  C37   aromatic  1.386  0.020  1.386
 C4A  C32  C33   single    1.502  0.020  1.502
 C4A  C32  C34   aromatic  1.386  0.020  1.386
 C4A  C33  H331  single    0.970  0.020  1.090
 C4A  C33  H332  single    0.970  0.020  1.090
 C4A  C34  C35   aromatic  1.392  0.020  1.392
 C4A  C34  H34   single    0.930  0.020  1.080
 C4A  C35  C36   aromatic  1.391  0.020  1.391
 C4A  C35  H35   single    0.930  0.020  1.080
 C4A  C36  C37   aromatic  1.392  0.020  1.392
 C4A  C36  H36   single    0.930  0.020  1.080
 C4A  C37  H37   single    0.930  0.020  1.080

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
 C4A  HN12  N1   HN11  105.36  3.000
 C4A  HN12  N1   C2    109.33  3.000
 C4A  HN11  N1   C2    109.06  3.000
 C4A  H22A  C2   H21A  106.14  3.000
 C4A  H22A  C2   C3    109.04  3.000
 C4A  H21A  C2   C3    108.80  3.000
 C4A  H22A  C2   N1    108.20  3.000
 C4A  H21A  C2   N1    113.44  3.000
 C4A  C3    C2   N1    111.03  3.000
 C4A  H42   C4   H41   106.37  3.000
 C4A  H42   C4   C3    109.27  3.000
 C4A  H41   C4   C3    109.65  3.000
 C4A  H42   C4   C5    110.26  3.000
 C4A  H41   C4   C5    108.97  3.000
 C4A  C3    C4   C5    112.15  3.000
 C4A  H52   C5   H51   106.39  3.000
 C4A  H52   C5   C6    108.95  3.000
 C4A  H51   C5   C6    109.04  3.000
 C4A  H52   C5   C4    109.02  3.000
 C4A  H51   C5   C4    110.57  3.000
 C4A  C6    C5   C4    112.66  3.000
 C4A  H6    C6   C13   108.65  3.000
 C4A  H6    C6   N7    109.78  3.000
 C4A  C13   C6   N7    111.04  3.000
 C4A  H6    C6   C5    107.99  3.000
 C4A  C13   C6   C5    109.14  3.000
 C4A  N7    C6   C5    110.17  3.000
 C4A  H32   C3   H31   106.52  3.000
 C4A  H32   C3   C4    109.37  3.000
 C4A  H31   C3   C4    109.81  3.000
 C4A  H32   C3   C2    109.34  3.000
 C4A  H31   C3   C2    109.20  3.000
 C4A  C4    C3   C2    112.42  3.000
 C4A  HN7   N7   C8    119.08  3.000
 C4A  HN7   N7   C6    118.90  3.000
 C4A  C8    N7   C6    120.35  3.000
 C4A  C11   O10  C8    117.54  3.000
 C4A  H112  C11  H111  107.97  3.000
 C4A  H112  C11  C12   110.72  3.000
 C4A  H111  C11  C12   110.75  3.000
 C4A  H112  C11  O10   109.80  3.000
 C4A  H111  C11  O10   109.99  3.000
 C4A  C12   C11  O10   107.62  3.000
 C4A  H123  C12  H122  108.62  3.000
 C4A  H123  C12  H121  107.82  3.000
 C4A  H122  C12  H121  107.91  3.000
 C4A  H123  C12  C11   111.60  3.000
 C4A  H122  C12  C11   111.65  3.000
 C4A  H121  C12  C11   109.11  3.000
 C4A  C13   C15  N38   123.43  3.000
 C4A  C13   C15  N16   122.55  3.000
 C4A  N38   C15  N16   114.02  3.000
 C4A  O17   N16  C15   103.89  3.000
 C4A  C18   O17  N16   107.47  3.000
 C4A  N38   C18  C19   129.18  3.000
 C4A  N38   C18  O17   112.25  3.000
 C4A  C19   C18  O17   118.54  3.000
 C4A  H192  C19  H191  107.59  3.000
 C4A  H192  C19  C20   110.95  3.000
 C4A  H191  C19  C20   110.72  3.000
 C4A  H192  C19  C18   107.59  3.000
 C4A  H191  C19  C18   109.27  3.000
 C4A  C20   C19  C18   110.61  3.000
 C4A  C25   C20  C21   119.10  3.000
 C4A  C25   C20  C19   119.97  3.000
 C4A  C21   C20  C19   120.92  3.000
 C4A  H21   C21  C22   119.54  3.000
 C4A  H21   C21  C20   120.02  3.000
 C4A  C22   C21  C20   120.44  3.000
 C4A  H22   C22  C23   119.84  3.000
 C4A  H22   C22  C21   119.63  3.000
 C4A  C23   C22  C21   120.53  3.000
 C4A  C26   C23  C24   122.70  3.000
 C4A  C26   C23  C22   118.30  3.000
 C4A  C24   C23  C22   118.98  3.000
 C4A  H24   C24  C25   118.47  3.000
 C4A  H24   C24  C23   121.13  3.000
 C4A  C25   C24  C23   120.37  3.000
 C4A  H25   C25  C24   119.49  3.000
 C4A  H25   C25  C20   119.95  3.000
 C4A  C24   C25  C20   120.55  3.000
 C4A  N28   C26  O27   123.28  3.000
 C4A  N28   C26  C23   115.67  3.000
 C4A  O27   C26  C23   121.05  3.000
 C4A  H28   N28  C29   116.53  3.000
 C4A  H28   N28  C26   118.57  3.000
 C4A  C29   N28  C26   123.78  3.000
 C4A  H29   C29  C33   108.46  3.000
 C4A  H29   C29  C30   108.38  3.000
 C4A  C33   C29  C30   104.71  3.000
 C4A  H29   C29  N28   107.86  3.000
 C4A  C33   C29  N28   114.69  3.000
 C4A  C30   C29  N28   112.53  3.000
 C4A  H302  C30  H301  107.23  3.000
 C4A  H302  C30  C31   110.19  3.000
 C4A  H301  C30  C31   113.92  3.000
 C4A  H302  C30  C29   110.57  3.000
 C4A  H301  C30  C29   112.52  3.000
 C4A  C31   C30  C29   102.42  3.000
 C4A  C37   C31  C32   120.55  3.000
 C4A  C37   C31  C30   129.07  3.000
 C4A  C32   C31  C30   110.38  3.000
 C4A  C34   C32  C33   129.22  3.000
 C4A  C34   C32  C31   120.48  3.000
 C4A  C33   C32  C31   110.29  3.000
 C4A  H332  C33  H331  107.20  3.000
 C4A  H332  C33  C32   114.12  3.000
 C4A  H331  C33  C32   110.43  3.000
 C4A  H332  C33  C29   112.55  3.000
 C4A  H331  C33  C29   110.17  3.000
 C4A  C32   C33  C29   102.37  3.000
 C4A  H34   C34  C35   120.22  3.000
 C4A  H34   C34  C32   120.74  3.000
 C4A  C35   C34  C32   119.04  3.000
 C4A  H35   C35  C36   119.70  3.000
 C4A  H35   C35  C34   119.83  3.000
 C4A  C36   C35  C34   120.46  3.000
 C4A  H36   C36  C37   119.77  3.000
 C4A  H36   C36  C35   119.78  3.000
 C4A  C37   C36  C35   120.45  3.000
 C4A  H37   C37  C36   120.21  3.000
 C4A  H37   C37  C31   120.76  3.000
 C4A  C36   C37  C31   119.02  3.000
 C4A  C18   N38  C15   102.37  3.000
 C4A  C15   C13  O14   119.42  3.000
 C4A  C15   C13  C6    116.98  3.000
 C4A  O14   C13  C6    123.58  3.000
 C4A  O10   C8   N7    111.30  3.000
 C4A  O10   C8   O9    124.79  3.000
 C4A  N7    C8   O9    123.90  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
 C4A  CONST_01  C18   O17  N16  C15    0.00   0.0  0
 C4A  CONST_02  O17   C18  N38  C15    0.00   0.0  0
 C4A  CONST_03  C18   N38  C15  N16    0.00   0.0  0
 C4A  CONST_04  N38   C18  O17  N16    0.00   0.0  0
 C4A  CONST_05  N38   C15  N16  O17    0.00   0.0  0
 C4A  CONST_06  C23   C22  C21  C20    0.00   0.0  0
 C4A  CONST_07  C23   C24  C25  C20    0.00   0.0  0
 C4A  CONST_08  C24   C25  C20  C21    0.00   0.0  0
 C4A  CONST_09  C24   C23  C22  C21    0.00   0.0  0
 C4A  CONST_10  C25   C20  C21  C22    0.00   0.0  0
 C4A  CONST_11  C25   C24  C23  C22    0.00   0.0  0
 C4A  CONST_12  C35   C34  C32  C31    0.00   0.0  0
 C4A  CONST_13  C35   C36  C37  C31    0.00   0.0  0
 C4A  CONST_14  C36   C37  C31  C32    0.00   0.0  0
 C4A  CONST_15  C36   C35  C34  C32    0.00   0.0  0
 C4A  CONST_16  C37   C31  C32  C34    0.00   0.0  0
 C4A  CONST_17  C37   C36  C35  C34    0.00   0.0  0
 C4A  CONST_18  C19   C18  N38  C15  180.00   0.0  0
 C4A  CONST_19  C19   C18  O17  N16  180.00   0.0  0
 C4A  CONST_20  C13   C15  N16  O17  180.00   0.0  0
 C4A  CONST_21  C13   C15  N38  C18  180.00   0.0  0
 C4A  CONST_22  C22   C21  C20  C19  180.00   0.0  0
 C4A  CONST_23  C24   C25  C20  C19  180.00   0.0  0
 C4A  CONST_24  C26   C23  C22  C21  180.00   0.0  0
 C4A  CONST_25  C26   C23  C24  C25  180.00   0.0  0
 C4A  CONST_26  H22   C22  C21  C20  180.00   0.0  0
 C4A  CONST_27  H24   C24  C25  C20  180.00   0.0  0
 C4A  CONST_28  H25   C25  C20  C21  180.00   0.0  0
 C4A  CONST_29  H21   C21  C22  C23  180.00   0.0  0
 C4A  CONST_30  H37   C37  C31  C30    0.00   0.0  0
 C4A  CONST_31  H34   C34  C32  C31  180.00   0.0  0
 C4A  CONST_32  H36   C36  C37  C31  180.00   0.0  0
 C4A  CONST_33  H35   C35  C34  C32  180.00   0.0  0
 C4A  CONST_34  C29   N28  C26  C23  180.00   0.0  0
 C4A  CONST_35  C29   N28  C26  O27    0.00   0.0  0
 C4A  CONST_36  H28   N28  C26  C23    0.00   0.0  0
 C4A  Var_01    C32   C31  C30  C29  -18.87  30.0  1
 C4A  Var_02    C31   C32  C33  C29   18.94  30.0  1
 C4A  Var_03    C20   C19  C18  O17  -68.20  30.0  2
 C4A  Var_04    C21   C20  C19  C18  101.23  30.0  2
 C4A  Var_05    N16   C15  C13  C6    -8.05  30.0  2
 C4A  Var_06    O27   C26  C23  C22   25.62  30.0  2
 C4A  Var_07    C4    C3   C2   N1   179.28  30.0  3
 C4A  Var_08    C5    C4   C3   C2   177.43  30.0  1
 C4A  Var_09    C3    C4   C5   C6   179.93  30.0  1
 C4A  Var_10    O9    C8   N7   C6    -5.34  30.0  1
 C4A  Var_11    C12   C11  O10  C8   178.83  30.0  3
 C4A  Var_12    HN11  N1   C2   C3    66.70  30.0  3
 C4A  Var_13    H121  C12  C11  O10  179.38  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
 C4A  chir_01  C6   C5   N7   C13  positiv
 C4A  chir_02  C29  N28  C30  C33  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
 C4A  plan-1  C15  0.020
 C4A  plan-1  N16  0.020
 C4A  plan-1  O17  0.020
 C4A  plan-1  C18  0.020
 C4A  plan-1  C19  0.020
 C4A  plan-1  N38  0.020
 C4A  plan-1  C13  0.020
 C4A  plan-2  C19  0.020
 C4A  plan-2  C20  0.020
 C4A  plan-2  C21  0.020
 C4A  plan-2  C22  0.020
 C4A  plan-2  C23  0.020
 C4A  plan-2  C24  0.020
 C4A  plan-2  C25  0.020
 C4A  plan-2  C26  0.020
 C4A  plan-2  H21  0.020
 C4A  plan-2  H22  0.020
 C4A  plan-2  H24  0.020
 C4A  plan-2  H25  0.020
 C4A  plan-3  C30  0.020
 C4A  plan-3  C31  0.020
 C4A  plan-3  C32  0.020
 C4A  plan-3  C33  0.020
 C4A  plan-3  C34  0.020
 C4A  plan-3  C35  0.020
 C4A  plan-3  C36  0.020
 C4A  plan-3  C37  0.020
 C4A  plan-3  H34  0.020
 C4A  plan-3  H35  0.020
 C4A  plan-3  H36  0.020
 C4A  plan-3  H37  0.020
 C4A  plan-4  C23  0.020
 C4A  plan-4  C26  0.020
 C4A  plan-4  O27  0.020
 C4A  plan-4  N28  0.020
 C4A  plan-4  C29  0.020
 C4A  plan-4  H28  0.020
 C4A  plan-5  C6   0.020
 C4A  plan-5  C15  0.020
 C4A  plan-5  C13  0.020
 C4A  plan-5  O14  0.020
 C4A  plan-6  O9   0.020
 C4A  plan-6  N7   0.020
 C4A  plan-6  O10  0.020
 C4A  plan-6  C8   0.020

