# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:54:47 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1
#
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
 25D  25D  2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine  ligand  71  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_25D
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
 25D  C1    C  CH3    0  -0.725   8.7253  -2.3045   1.1379
 25D  C2    C  CR6    0   0.136   7.2946  -1.9947   0.8052
 25D  C3    C  CR16   0  -0.397   6.3529  -1.7911   1.8060
 25D  C4    C  CR6    0   0.130   5.0238  -1.4890   1.5184
 25D  C5    C  CH3    0  -0.735   4.0358  -1.3061   2.6313
 25D  C6    C  CR6    0   0.198   4.6444  -1.3753   0.1798
 25D  N7    N  NH1    0  -0.778   3.3005  -1.0924  -0.1568
 25D  C8    C  C      0   0.712   2.7554   0.1476   0.0030
 25D  O9    O  O      0  -0.502   3.3708   1.0811   0.4897
 25D  N10   N  NH1    0  -0.811   1.4551   0.2134  -0.4240
 25D  C11   C  CR6    0   0.373   0.6315   1.3314  -0.4588
 25D  C12   C  CR16   0  -0.396   1.1078   2.6217  -0.4941
 25D  C13   C  CR66   0   0.145   0.2347   3.7264  -0.5730
 25D  C14   C  CR16   0  -0.322   0.7208   5.0556  -0.6142
 25D  C15   C  CR16   0  -0.251  -0.1456   6.1102  -0.7117
 25D  C16   C  CR16   0  -0.266  -1.5394   5.8923  -0.7738
 25D  C17   C  CR16   0  -0.309  -2.0366   4.6185  -0.7375
 25D  C18   C  CR66   0   0.123  -1.1627   3.5120  -0.6343
 25D  C19   C  CR16   0  -0.378  -1.6332   2.1850  -0.5900
 25D  C20   C  CR6    0  -0.126  -0.7860   1.1117  -0.4817
 25D  C21   C  C      0   0.583  -1.3565  -0.2739  -0.4550
 25D  O22   O  O      0  -0.522  -0.7667  -1.2138  -0.9928
 25D  N23   N  NH1    0  -0.653  -2.5185  -0.4053   0.1830
 25D  C24   C  CT     0   0.065  -3.3186  -1.6259   0.2130
 25D  C25   C  CH3    0  -0.649  -2.6558  -2.6131   1.1755
 25D  C26   C  CH1    0  -0.280  -4.7203  -1.2183   0.7511
 25D  C27   C  CH2    0  -0.421  -5.4060  -0.0947  -0.0365
 25D  C28   C  CH2    0  -0.427  -6.7052   0.3427   0.6353
 25D  C29   C  CH2    0  -0.428  -7.6656  -0.8283   0.7989
 25D  C30   C  CH2    0  -0.428  -6.9955  -1.9725   1.5488
 25D  C31   C  CH2    0  -0.423  -5.6897  -2.3963   0.8800
 25D  C32   C  C      0   0.434  -3.4610  -2.2073  -1.2283
 25D  O33   O  O      0  -0.596  -3.5360  -3.4478  -1.3115
 25D  O34   O  OC    -1  -0.596  -3.5397  -1.3911  -2.1623
 25D  C35   C  CR6    0   0.116   5.5679  -1.5801  -0.8506
 25D  C36   C  CH3    0  -0.730   5.1488  -1.4620  -2.2869
 25D  C37   C  CR16   0  -0.390   6.8802  -1.8933  -0.5198
 25D  H1    H  HCH3   0   0.247   9.3593  -1.4264   1.0003
 25D  H1A   H  HCH3   0   0.243   8.8348  -2.6262   2.1728
 25D  H1B   H  HCH3   0   0.243   9.1243  -3.0903   0.4963
 25D  H3    H  HCR6   0   0.239   6.6541  -1.8864   2.8436
 25D  H5    H  HCH3   0   0.249   3.8374  -0.2495   2.8171
 25D  H5A   H  HCH3   0   0.241   3.0794  -1.7748   2.3991
 25D  H5B   H  HCH3   0   0.246   4.4101  -1.7386   3.5581
 25D  HN7   H  HNH1   0   0.398   2.8138  -1.7675  -0.7270
 25D  HN10  H  HNH1   0   0.415   0.9821  -0.6459  -0.6881
 25D  H12   H  HCR6   0   0.272   2.1699   2.8102  -0.4795
 25D  H14   H  HCR6   0   0.256   1.7898   5.2248  -0.5688
 25D  H15   H  HCR6   0   0.260   0.2367   7.1224  -0.7425
 25D  H16   H  HCR6   0   0.259  -2.2112   6.7368  -0.8503
 25D  H17   H  HCR6   0   0.257  -3.1050   4.4445  -0.7841
 25D  H19   H  HCR6   0   0.274  -2.7028   2.0255  -0.6627
 25D  HN23  H  HNH1   0   0.395  -2.8404   0.3767   0.7302
 25D  H25   H  HCH3   0   0.207  -2.5920  -2.1762   2.1750
 25D  H25A  H  HCH3   0   0.231  -3.2082  -3.5455   1.2510
 25D  H25B  H  HCH3   0   0.232  -1.6463  -2.8558   0.8472
 25D  H26   H  HCH1   0   0.211  -4.5441  -0.8398   1.7711
 25D  H27   H  HCH2   0   0.220  -4.7511   0.7732  -0.1452
 25D  H27A  H  HCH2   0   0.218  -5.6195  -0.4398  -1.0502
 25D  H28   H  HCH2   0   0.206  -6.4825   0.7715   1.6192
 25D  H28A  H  HCH2   0   0.224  -7.1721   1.1386   0.0496
 25D  H29   H  HCH2   0   0.223  -8.5738  -0.5118   1.3183
 25D  H29A  H  HCH2   0   0.206  -7.9789  -1.1785  -0.1907
 25D  H30   H  HCH2   0   0.207  -6.7907  -1.6586   2.5784
 25D  H30A  H  HCH2   0   0.224  -7.6696  -2.8302   1.6153
 25D  H31   H  HCH2   0   0.214  -5.9119  -2.8006  -0.1122
 25D  H31A  H  HCH2   0   0.229  -5.2404  -3.2090   1.4529
 25D  H36   H  HCH3   0   0.248   4.7330  -0.4764  -2.5031
 25D  H36A  H  HCH3   0   0.250   5.9961  -1.6182  -2.9526
 25D  H36B  H  HCH3   0   0.245   4.3845  -2.1953  -2.5523
 25D  H37   H  HCR6   0   0.239   7.5991  -2.0537  -1.3160

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
 25D  C1   C2    single    1.501  0.020  1.501
 25D  C1   H1    single    0.970  0.020  1.090
 25D  C1   H1A   single    0.970  0.020  1.090
 25D  C1   H1B   single    0.970  0.020  1.090
 25D  C2   C37   aromatic  1.392  0.020  1.392
 25D  C2   C3    aromatic  1.389  0.020  1.389
 25D  C3   C4    aromatic  1.393  0.020  1.393
 25D  C3   H3    single    0.930  0.020  1.080
 25D  C4   C6    aromatic  1.396  0.020  1.396
 25D  C4   C5    single    1.499  0.020  1.499
 25D  C5   H5    single    0.970  0.020  1.090
 25D  C5   H5A   single    0.970  0.020  1.090
 25D  C5   H5B   single    0.970  0.020  1.090
 25D  C35  C6    aromatic  1.399  0.020  1.399
 25D  C6   N7    single    1.414  0.020  1.414
 25D  C8   N7    single    1.364  0.020  1.364
 25D  N7   HN7   single    0.860  0.020  1.020
 25D  N10  C8    single    1.370  0.020  1.370
 25D  C8   O9    double    1.219  0.020  1.219
 25D  C11  N10   single    1.389  0.020  1.389
 25D  N10  HN10  single    0.860  0.020  1.020
 25D  C20  C11   aromatic  1.435  0.020  1.435
 25D  C11  C12   aromatic  1.376  0.020  1.376
 25D  C13  C12   aromatic  1.410  0.020  1.410
 25D  C12  H12   single    0.930  0.020  1.080
 25D  C18  C13   aromatic  1.415  0.020  1.415
 25D  C13  C14   aromatic  1.416  0.020  1.416
 25D  C15  C14   aromatic  1.368  0.020  1.368
 25D  C14  H14   single    0.930  0.020  1.080
 25D  C16  C15   aromatic  1.412  0.020  1.412
 25D  C15  H15   single    0.930  0.020  1.080
 25D  C17  C16   aromatic  1.368  0.020  1.368
 25D  C16  H16   single    0.930  0.020  1.080
 25D  C17  C18   aromatic  1.414  0.020  1.414
 25D  C17  H17   single    0.930  0.020  1.080
 25D  C19  C18   aromatic  1.409  0.020  1.409
 25D  C19  C20   aromatic  1.372  0.020  1.372
 25D  C19  H19   single    0.930  0.020  1.080
 25D  C21  C20   single    1.499  0.020  1.499
 25D  N23  C21   single    1.332  0.020  1.332
 25D  C21  O22   double    1.233  0.020  1.233
 25D  C24  N23   single    1.460  0.020  1.460
 25D  N23  HN23  single    0.860  0.020  1.020
 25D  C32  C24   single    1.561  0.020  1.561
 25D  C26  C24   single    1.556  0.020  1.556
 25D  C24  C25   single    1.530  0.020  1.530
 25D  C25  H25   single    0.970  0.020  1.090
 25D  C25  H25A  single    0.970  0.020  1.090
 25D  C25  H25B  single    0.970  0.020  1.090
 25D  C27  C26   single    1.534  0.020  1.534
 25D  C26  C31   single    1.531  0.020  1.531
 25D  C26  H26   single    0.970  0.020  1.090
 25D  C28  C27   single    1.527  0.020  1.527
 25D  C27  H27   single    0.970  0.020  1.090
 25D  C27  H27A  single    0.970  0.020  1.090
 25D  C28  C29   single    1.523  0.020  1.523
 25D  C28  H28   single    0.970  0.020  1.090
 25D  C28  H28A  single    0.970  0.020  1.090
 25D  C29  C30   single    1.523  0.020  1.523
 25D  C29  H29   single    0.970  0.020  1.090
 25D  C29  H29A  single    0.970  0.020  1.090
 25D  C30  C31   single    1.527  0.020  1.527
 25D  C30  H30   single    0.970  0.020  1.090
 25D  C30  H30A  single    0.970  0.020  1.090
 25D  C31  H31   single    0.970  0.020  1.090
 25D  C31  H31A  single    0.970  0.020  1.090
 25D  O33  C32   deloc     1.245  0.020  1.245
 25D  C32  O34   deloc     1.243  0.020  1.243
 25D  C37  C35   aromatic  1.389  0.020  1.389
 25D  C35  C36   single    1.501  0.020  1.501
 25D  C36  H36   single    0.970  0.020  1.090
 25D  C36  H36A  single    0.970  0.020  1.090
 25D  C36  H36B  single    0.970  0.020  1.090
 25D  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
 25D  H1B   C1   H1A   108.03  3.000
 25D  H1B   C1   H1    107.04  3.000
 25D  H1A   C1   H1    107.39  3.000
 25D  H1B   C1   C2    111.54  3.000
 25D  H1A   C1   C2    111.55  3.000
 25D  H1    C1   C2    111.07  3.000
 25D  C37   C2   C3    118.24  3.000
 25D  C3    C2   C1    121.11  3.000
 25D  C37   C2   C1    120.65  3.000
 25D  H3    C3   C4    118.78  3.000
 25D  H3    C3   C2    119.21  3.000
 25D  C4    C3   C2    121.99  3.000
 25D  C6    C4   C5    121.52  3.000
 25D  C5    C4   C3    120.12  3.000
 25D  C6    C4   C3    118.36  3.000
 25D  H5B   C5   H5A   108.18  3.000
 25D  H5B   C5   H5    107.59  3.000
 25D  H5A   C5   H5    107.04  3.000
 25D  H5B   C5   C4    110.90  3.000
 25D  H5A   C5   C4    111.57  3.000
 25D  H5    C5   C4    111.37  3.000
 25D  C35   C6   N7    118.77  3.000
 25D  N7    C6   C4    120.19  3.000
 25D  C35   C6   C4    121.00  3.000
 25D  HN7   N7   C8    118.80  3.000
 25D  HN7   N7   C6    117.34  3.000
 25D  C8    N7   C6    122.27  3.000
 25D  N10   C8   O9    124.51  3.000
 25D  O9    C8   N7    122.75  3.000
 25D  N10   C8   N7    112.73  3.000
 25D  HN10  N10  C11   113.47  3.000
 25D  HN10  N10  C8    118.83  3.000
 25D  C11   N10  C8    127.52  3.000
 25D  C20   C11  C12   119.03  3.000
 25D  C12   C11  N10   123.38  3.000
 25D  C20   C11  N10   117.58  3.000
 25D  H12   C12  C13   118.26  3.000
 25D  H12   C12  C11   120.29  3.000
 25D  C13   C12  C11   121.44  3.000
 25D  C18   C13  C14   118.69  3.000
 25D  C14   C13  C12   121.63  3.000
 25D  C18   C13  C12   119.68  3.000
 25D  H14   C14  C15   120.50  3.000
 25D  H14   C14  C13   118.96  3.000
 25D  C15   C14  C13   120.54  3.000
 25D  H15   C15  C16   119.45  3.000
 25D  H15   C15  C14   119.93  3.000
 25D  C16   C15  C14   120.61  3.000
 25D  H16   C16  C17   120.21  3.000
 25D  H16   C16  C15   119.71  3.000
 25D  C17   C16  C15   120.09  3.000
 25D  H17   C17  C18   119.14  3.000
 25D  H17   C17  C16   120.45  3.000
 25D  C18   C17  C16   120.41  3.000
 25D  C19   C18  C17   122.22  3.000
 25D  C19   C18  C13   118.12  3.000
 25D  C17   C18  C13   119.66  3.000
 25D  H19   C19  C20   119.98  3.000
 25D  H19   C19  C18   117.79  3.000
 25D  C20   C19  C18   122.23  3.000
 25D  C21   C20  C19   119.32  3.000
 25D  C21   C20  C11   121.16  3.000
 25D  C19   C20  C11   119.45  3.000
 25D  N23   C21  O22   123.43  3.000
 25D  O22   C21  C20   120.99  3.000
 25D  N23   C21  C20   115.58  3.000
 25D  HN23  N23  C24   117.57  3.000
 25D  HN23  N23  C21   117.53  3.000
 25D  C24   N23  C21   124.78  3.000
 25D  C32   C24  C26   109.56  3.000
 25D  C26   C24  C25   109.99  3.000
 25D  C32   C24  C25   112.35  3.000
 25D  C25   C24  N23   108.36  3.000
 25D  C26   C24  N23   106.37  3.000
 25D  C32   C24  N23   110.03  3.000
 25D  H25B  C25  H25A  107.52  3.000
 25D  H25B  C25  H25   108.11  3.000
 25D  H25A  C25  H25   108.02  3.000
 25D  H25B  C25  C24   110.84  3.000
 25D  H25A  C25  C24   112.16  3.000
 25D  H25   C25  C24   110.04  3.000
 25D  H26   C26  C31   106.72  3.000
 25D  H26   C26  C27   107.16  3.000
 25D  C31   C26  C27   108.89  3.000
 25D  H26   C26  C24   105.43  3.000
 25D  C31   C26  C24   113.45  3.000
 25D  C27   C26  C24   114.65  3.000
 25D  H27A  C27  H27   106.01  3.000
 25D  H27A  C27  C28   109.43  3.000
 25D  H27   C27  C28   109.04  3.000
 25D  H27A  C27  C26   109.43  3.000
 25D  H27   C27  C26   111.40  3.000
 25D  C28   C27  C26   111.37  3.000
 25D  H28A  C28  H28   106.44  3.000
 25D  H28A  C28  C29   110.37  3.000
 25D  H28   C28  C29   109.42  3.000
 25D  H28A  C28  C27   109.65  3.000
 25D  H28   C28  C27   109.53  3.000
 25D  C29   C28  C27   111.32  3.000
 25D  H29A  C29  H29   106.51  3.000
 25D  H29A  C29  C30   109.29  3.000
 25D  H29   C29  C30   110.43  3.000
 25D  H29A  C29  C28   109.21  3.000
 25D  H29   C29  C28   110.63  3.000
 25D  C30   C29  C28   110.66  3.000
 25D  H30A  C30  H30   106.44  3.000
 25D  H30A  C30  C31   109.65  3.000
 25D  H30   C30  C31   109.35  3.000
 25D  H30A  C30  C29   110.37  3.000
 25D  H30   C30  C29   109.24  3.000
 25D  C31   C30  C29   111.65  3.000
 25D  H31A  C31  H31   106.53  3.000
 25D  H31A  C31  C30   109.20  3.000
 25D  H31   C31  C30   109.03  3.000
 25D  H31A  C31  C26   110.89  3.000
 25D  H31   C31  C26   109.67  3.000
 25D  C30   C31  C26   111.39  3.000
 25D  O34   C32  O33   126.88  3.000
 25D  O34   C32  C24   117.07  3.000
 25D  O33   C32  C24   115.99  3.000
 25D  C37   C35  C36   120.63  3.000
 25D  C36   C35  C6    120.61  3.000
 25D  C37   C35  C6    118.77  3.000
 25D  H36B  C36  H36A  107.44  3.000
 25D  H36B  C36  H36   106.95  3.000
 25D  H36A  C36  H36   107.75  3.000
 25D  H36B  C36  C35   112.04  3.000
 25D  H36A  C36  C35   110.89  3.000
 25D  H36   C36  C35   111.53  3.000
 25D  H37   C37  C35   118.99  3.000
 25D  H37   C37  C2    119.38  3.000
 25D  C35   C37  C2    121.63  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
 25D  CONST_01  C6    C35  C37  C2      0.00   0.0  0
 25D  CONST_02  C6    C4   C3   C2      0.00   0.0  0
 25D  CONST_03  C35   C37  C2   C3      0.00   0.0  0
 25D  CONST_04  C35   C6   C4   C3      0.00   0.0  0
 25D  CONST_05  C37   C2   C3   C4      0.00   0.0  0
 25D  CONST_06  C37   C35  C6   C4      0.00   0.0  0
 25D  CONST_07  C18   C19  C20  C11     0.00   0.0  0
 25D  CONST_08  C18   C13  C12  C11     0.00   0.0  0
 25D  CONST_09  C14   C13  C12  C11   180.00   0.0  0
 25D  CONST_10  C19   C20  C11  C12     0.00   0.0  0
 25D  CONST_11  C17   C18  C13  C12   180.00   0.0  0
 25D  CONST_12  C19   C18  C13  C12     0.00   0.0  0
 25D  CONST_13  C15   C14  C13  C12   180.00   0.0  0
 25D  CONST_14  C20   C11  C12  C13     0.00   0.0  0
 25D  CONST_15  C16   C17  C18  C13     0.00   0.0  0
 25D  CONST_16  C20   C19  C18  C13     0.00   0.0  0
 25D  CONST_17  C16   C15  C14  C13     0.00   0.0  0
 25D  CONST_18  C17   C18  C13  C14     0.00   0.0  0
 25D  CONST_19  C19   C18  C13  C14   180.00   0.0  0
 25D  CONST_20  C17   C16  C15  C14     0.00   0.0  0
 25D  CONST_21  C18   C13  C14  C15     0.00   0.0  0
 25D  CONST_22  C18   C17  C16  C15     0.00   0.0  0
 25D  CONST_23  C19   C18  C17  C16   180.00   0.0  0
 25D  CONST_24  C20   C19  C18  C17   180.00   0.0  0
 25D  CONST_25  C35   C37  C2   C1    180.00   0.0  0
 25D  CONST_26  C4    C3   C2   C1    180.00   0.0  0
 25D  CONST_27  C36   C35  C37  C2    180.00   0.0  0
 25D  CONST_28  C5    C4   C3   C2    180.00   0.0  0
 25D  CONST_29  N7    C6   C4   C3    180.00   0.0  0
 25D  CONST_30  C36   C35  C6   C4    180.00   0.0  0
 25D  CONST_31  C35   C6   C4   C5    180.00   0.0  0
 25D  CONST_32  C37   C35  C6   N7    180.00   0.0  0
 25D  CONST_33  C19   C20  C11  N10   180.00   0.0  0
 25D  CONST_34  C13   C12  C11  N10   180.00   0.0  0
 25D  CONST_35  C21   C20  C11  C12   180.00   0.0  0
 25D  CONST_36  C21   C20  C19  C18   180.00   0.0  0
 25D  CONST_37  H37   C37  C2   C3    180.00   0.0  0
 25D  CONST_38  H3    C3   C4   C6    180.00   0.0  0
 25D  CONST_39  H19   C19  C20  C11   180.00   0.0  0
 25D  CONST_40  H14   C14  C13  C12     0.00   0.0  0
 25D  CONST_41  H17   C17  C18  C13   180.00   0.0  0
 25D  CONST_42  H15   C15  C14  C13   180.00   0.0  0
 25D  CONST_43  H12   C12  C13  C14     0.00   0.0  0
 25D  CONST_44  H16   C16  C15  C14   180.00   0.0  0
 25D  CONST_52  O9    C8   N7   C6      0.00   0.0  0
 25D  CONST_53  C11   N10  C8   O9      0.00   0.0  0
 25D  CONST_54  C24   N23  C21  C20   180.00   0.0  0
 25D  CONST_55  N10   C8   N7   C6    180.00   0.0  0
 25D  CONST_56  C11   N10  C8   N7    180.00   0.0  0
 25D  CONST_57  HN23  N23  C21  C20     0.00   0.0  0
 25D  CONST_58  C24   N23  C21  O22     0.00   0.0  0
 25D  Var_01    C29   C28  C27  C26   -57.29  30.0  1
 25D  Var_02    C29   C30  C31  C26    56.68  30.0  1
 25D  Var_03    C30   C29  C28  C27    54.90  30.0  1
 25D  Var_04    C31   C30  C29  C28   -54.66  30.0  1
 25D  Var_05    H1    C1   C2   C3   -103.08  30.0  2
 25D  Var_06    H5    C5   C4   C3    101.86  30.0  2
 25D  Var_07    H36   C36  C35  C6     57.96  30.0  2

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
 25D  chir_01  C24  C32  C26  C25  negativ
 25D  chir_02  C26  C31  C27  C24  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
 25D  plan-1  C1    0.020
 25D  plan-1  C2    0.020
 25D  plan-1  C3    0.020
 25D  plan-1  C4    0.020
 25D  plan-1  C5    0.020
 25D  plan-1  C6    0.020
 25D  plan-1  N7    0.020
 25D  plan-1  C35   0.020
 25D  plan-1  C36   0.020
 25D  plan-1  C37   0.020
 25D  plan-1  H3    0.020
 25D  plan-1  H37   0.020
 25D  plan-2  C24   0.020
 25D  plan-2  C32   0.020
 25D  plan-2  O33   0.020
 25D  plan-2  O34   0.020
 25D  plan-3  N10   0.020
 25D  plan-3  C11   0.020
 25D  plan-3  C12   0.020
 25D  plan-3  C13   0.020
 25D  plan-3  C14   0.020
 25D  plan-3  C15   0.020
 25D  plan-3  C16   0.020
 25D  plan-3  C17   0.020
 25D  plan-3  C18   0.020
 25D  plan-3  C19   0.020
 25D  plan-3  C20   0.020
 25D  plan-3  C21   0.020
 25D  plan-3  O22   0.020
 25D  plan-3  N23   0.020
 25D  plan-3  C24   0.020
 25D  plan-3  H12   0.020
 25D  plan-3  H14   0.020
 25D  plan-3  H15   0.020
 25D  plan-3  H16   0.020
 25D  plan-3  H17   0.020
 25D  plan-3  H19   0.020
 25D  plan-3  HN23  0.020
 25D  plan-4  C6    0.020
 25D  plan-4  N7    0.020
 25D  plan-4  C8    0.020
 25D  plan-4  O9    0.020
 25D  plan-4  N10   0.020
 25D  plan-4  C11   0.020
 25D  plan-4  HN7   0.020
 25D  plan-4  HN10  0.020

