# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:15:49 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
#
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
 FEB  FEB  N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide  ligand  90  39  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FEB
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
 FEB  N1    N  NH1   0  -0.628  -6.2801  -0.0301  -0.2410
 FEB  C2    C  CH1   0  -0.126  -7.5792   0.5824  -0.0304
 FEB  C3    C  CH2   0  -0.141  -8.4495  -0.2793   0.8745
 FEB  O4    O  OH1   0  -0.669  -8.6560  -1.5306   0.2634
 FEB  C5    C  CH2   0  -0.429  -8.2444   0.8751  -1.3723
 FEB  C6    C  CH1   0  -0.227  -7.4402   1.7661  -2.3210
 FEB  C7    C  CH3   0  -0.651  -8.2351   1.9945  -3.6034
 FEB  C8    C  CH3   0  -0.664  -7.0581   3.0978  -1.6833
 FEB  N9    N  NH1   0  -0.631  -2.8975  -0.2719   0.9440
 FEB  C10   C  CH1   0  -0.235  -4.0623  -0.8174   0.2987
 FEB  C11   C  C     0   0.576  -5.2555   0.0857   0.6125
 FEB  O12   O  O     0  -0.487  -5.2593   0.8168   1.5918
 FEB  C13   C  CH2   0  -0.410  -4.3781  -2.2461   0.7646
 FEB  C14   C  CH2   0  -0.585  -3.2338  -3.2070   0.4864
 FEB  C15   C  C     0   0.534  -3.5750  -4.6416   0.8351
 FEB  O16   O  O     0  -0.495  -4.7185  -5.0736   0.7885
 FEB  N17   N  NH2   0  -0.805  -2.5239  -5.4041   1.1718
 FEB  N18   N  NH1   0  -0.618   0.5886   0.7153   0.5409
 FEB  C19   C  CH1   0  -0.218  -0.6367   0.5191   1.2606
 FEB  O21   O  O     0  -0.476  -1.4368  -0.5331  -0.7614
 FEB  C22   C  CH2   0  -0.608  -1.1310   1.8166   1.9032
 FEB  C23   C  C     0   0.543  -1.7150   2.7912   0.9017
 FEB  O24   O  O     0  -0.492  -1.3621   2.7868  -0.2715
 FEB  N25   N  NH2   0  -0.799  -2.6034   3.6572   1.3976
 FEB  C26   C  CH2   0  -0.449   5.2262   0.1993  -0.5452
 FEB  C27   C  CH1   0   0.039   4.0122  -0.0197   0.3482
 FEB  C28   C  CH2   0  -0.414   7.7560   0.1385  -0.7434
 FEB  C30   C  CH3   0  -0.663  15.3525  -0.1138  -1.3688
 FEB  C31   C  CH2   0  -0.419  14.1616  -0.1182  -0.4201
 FEB  C32   C  CH2   0  -0.406  12.8264  -0.0330  -1.1497
 FEB  C33   C  CH2   0  -0.412  11.6240  -0.0418  -0.2138
 FEB  C34   C  CH2   0  -0.412  10.2915   0.0553  -0.9461
 FEB  C35   C  CH2   0  -0.412   9.0878   0.0267  -0.0121
 FEB  C36   C  CH2   0  -0.599   2.7062   0.0755  -0.4399
 FEB  O37   O  OH1   0  -0.666   3.9882   0.8574   1.4569
 FEB  O49   O  O     0  -0.504   1.4584  -1.2997   1.0642
 FEB  HN1   H  HNH1  0   0.400  -6.2040  -0.7023  -0.9887
 FEB  H2    H  HCH1  0   0.258  -7.4185   1.5244   0.4971
 FEB  H3    H  HCH2  0   0.209  -7.9524  -0.3843   1.8465
 FEB  H3A   H  HCH2  0   0.200  -9.3936   0.2529   1.0545
 FEB  HO4   H  HOH1  0   0.457  -9.1231  -2.0953   0.8849
 FEB  H5    H  HCH2  0   0.234  -8.4809  -0.0657  -1.8790
 FEB  H5A   H  HCH2  0   0.227  -9.2060   1.3557  -1.1617
 FEB  H6    H  HCH1  0   0.217  -6.5165   1.2414  -2.5894
 FEB  H7    H  HCH3  0   0.213  -9.1611   2.5369  -3.3966
 FEB  H7A   H  HCH3  0   0.226  -7.6631   2.5792  -4.3256
 FEB  H7B   H  HCH3  0   0.224  -8.5061   1.0499  -4.0792
 FEB  H8    H  HCH3  0   0.215  -7.9447   3.6342  -1.3348
 FEB  H8A   H  HCH3  0   0.227  -6.3892   2.9717  -0.8307
 FEB  H8B   H  HCH3  0   0.229  -6.5454   3.7385  -2.4028
 FEB  HN9   H  HNH1  0   0.399  -3.0364   0.0641   1.8842
 FEB  H10   H  HCH1  0   0.281  -3.8832  -0.8251  -0.7787
 FEB  H13   H  HCH2  0   0.246  -4.6045  -2.2315   1.8346
 FEB  H13A  H  HCH2  0   0.246  -5.2805  -2.5906   0.2573
 FEB  H14   H  HCH2  0   0.278  -2.9779  -3.1811  -0.5779
 FEB  H14A  H  HCH2  0   0.257  -2.3349  -2.8965   1.0227
 FEB  HN17  H  HNH2  0   0.406  -1.5879  -5.0385   1.1955
 FEB  HN1A  H  HNH2  0   0.398  -2.6417  -6.3888   1.3468
 FEB  HN18  H  HNH1  0   0.399   0.6238   1.4964  -0.0948
 FEB  H19   H  HCH1  0   0.306  -0.4293  -0.1830   2.0721
 FEB  H22   H  HCH2  0   0.274  -1.8471   1.6029   2.6988
 FEB  H22A  H  HCH2  0   0.313  -0.2855   2.2994   2.4009
 FEB  HN25  H  HNH2  0   0.410  -2.9282   3.6013   2.3473
 FEB  HN2A  H  HNH2  0   0.403  -3.0314   4.3473   0.8019
 FEB  H26   H  HCH2  0   0.223   5.1880  -0.5329  -1.3586
 FEB  H26A  H  HCH2  0   0.218   5.1645   1.1850  -1.0233
 FEB  H27   H  HCH1  0   0.229   4.0782  -1.0239   0.7771
 FEB  H28   H  HCH2  0   0.207   7.6832  -0.6598  -1.4904
 FEB  H28A  H  HCH2  0   0.208   7.7275   1.0803  -1.3034
 FEB  H29   H  HCH2  0   0.214   6.6388   0.8458   0.9511
 FEB  H29A  H  HCH2  0   0.209   6.5752  -0.8896   0.7283
 FEB  H30   H  HCH3  0   0.215  15.3695   0.7955  -1.9728
 FEB  H30A  H  HCH3  0   0.225  16.2988  -0.1689  -0.8294
 FEB  H30B  H  HCH3  0   0.216  15.3117  -0.9628  -2.0535
 FEB  H31   H  HCH2  0   0.210  14.1825  -1.0251   0.1925
 FEB  H31A  H  HCH2  0   0.210  14.2456   0.7202   0.2787
 FEB  H32   H  HCH2  0   0.205  12.8052   0.8775  -1.7598
 FEB  H32A  H  HCH2  0   0.206  12.7437  -0.8692  -1.8532
 FEB  H33   H  HCH2  0   0.206  11.6415  -0.9563   0.3901
 FEB  H33A  H  HCH2  0   0.206  11.7104   0.7895   0.4948
 FEB  H34   H  HCH2  0   0.206  10.2697   0.9767  -1.5392
 FEB  H34A  H  HCH2  0   0.206  10.2104  -0.7682  -1.6644
 FEB  H35   H  HCH2  0   0.207   9.1728   0.8423   0.7145
 FEB  H35A  H  HCH2  0   0.206   9.1050  -0.9010   0.5713
 FEB  H36   H  HCH2  0   0.250   2.6143   1.0657  -0.8971
 FEB  H36A  H  HCH2  0   0.270   2.7184  -0.6505  -1.2573
 FEB  HO37  H  HOH1  0   0.441   3.9730   1.7623   1.1260
 FEB  C20   C  C     0   0.561  -1.6933  -0.1414   0.3622
 FEB  C38   C  C     0   0.559   1.5266  -0.2442   0.4498
 FEB  C29   C  CH2   0  -0.410   6.5541   0.0650   0.1905

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
 FEB  N1   C2    single  1.452  0.020  1.452
 FEB  N1   C11   single  1.338  0.020  1.338
 FEB  C2   C3    single  1.523  0.020  1.523
 FEB  C2   C5    single  1.526  0.020  1.526
 FEB  C3   O4    single  1.408  0.020  1.408
 FEB  C5   C6    single  1.530  0.020  1.530
 FEB  C6   C7    single  1.526  0.020  1.526
 FEB  C6   C8    single  1.525  0.020  1.525
 FEB  N9   C10   single  1.439  0.020  1.439
 FEB  N9   C20   single  1.344  0.020  1.344
 FEB  C10  C11   single  1.529  0.020  1.529
 FEB  C10  C13   single  1.536  0.020  1.536
 FEB  C11  O12   double  1.222  0.020  1.222
 FEB  C13  C14   single  1.520  0.020  1.520
 FEB  C14  C15   single  1.515  0.020  1.515
 FEB  C15  O16   double  1.223  0.020  1.223
 FEB  C15  N17   single  1.341  0.020  1.341
 FEB  N18  C19   single  1.435  0.020  1.435
 FEB  N18  C38   single  1.345  0.020  1.345
 FEB  C19  C20   single  1.536  0.020  1.536
 FEB  C19  C22   single  1.530  0.020  1.530
 FEB  C20  O21   double  1.217  0.020  1.217
 FEB  C22  C23   single  1.515  0.020  1.515
 FEB  C23  O24   double  1.225  0.020  1.225
 FEB  C23  N25   single  1.336  0.020  1.336
 FEB  C26  C27   single  1.523  0.020  1.523
 FEB  C26  C29   single  1.524  0.020  1.524
 FEB  C27  C36   single  1.528  0.020  1.528
 FEB  C27  O37   single  1.414  0.020  1.414
 FEB  C28  C29   single  1.524  0.020  1.524
 FEB  C28  C35   single  1.524  0.020  1.524
 FEB  C30  C31   single  1.523  0.020  1.523
 FEB  C31  C32   single  1.524  0.020  1.524
 FEB  C32  C33   single  1.524  0.020  1.524
 FEB  C33  C34   single  1.524  0.020  1.524
 FEB  C34  C35   single  1.524  0.020  1.524
 FEB  C36  C38   single  1.512  0.020  1.512
 FEB  C38  O49   double  1.223  0.020  1.223
 FEB  N1   HN1   single  0.860  0.020  1.020
 FEB  C2   H2    single  0.970  0.020  1.090
 FEB  C3   H3    single  0.970  0.020  1.090
 FEB  C3   H3A   single  0.970  0.020  1.090
 FEB  O4   HO4   single  0.850  0.020  0.980
 FEB  C5   H5    single  0.970  0.020  1.090
 FEB  C5   H5A   single  0.970  0.020  1.090
 FEB  C6   H6    single  0.970  0.020  1.090
 FEB  C7   H7    single  0.970  0.020  1.090
 FEB  C7   H7A   single  0.970  0.020  1.090
 FEB  C7   H7B   single  0.970  0.020  1.090
 FEB  C8   H8    single  0.970  0.020  1.090
 FEB  C8   H8A   single  0.970  0.020  1.090
 FEB  C8   H8B   single  0.970  0.020  1.090
 FEB  N9   HN9   single  0.860  0.020  1.020
 FEB  C10  H10   single  0.970  0.020  1.090
 FEB  C13  H13   single  0.970  0.020  1.090
 FEB  C13  H13A  single  0.970  0.020  1.090
 FEB  C14  H14   single  0.970  0.020  1.090
 FEB  C14  H14A  single  0.970  0.020  1.090
 FEB  N17  HN17  single  0.860  0.020  1.020
 FEB  N17  HN1A  single  0.860  0.020  1.020
 FEB  N18  HN18  single  0.860  0.020  1.020
 FEB  C19  H19   single  0.970  0.020  1.090
 FEB  C22  H22   single  0.970  0.020  1.090
 FEB  C22  H22A  single  0.970  0.020  1.090
 FEB  N25  HN25  single  0.860  0.020  1.020
 FEB  N25  HN2A  single  0.860  0.020  1.020
 FEB  C26  H26   single  0.970  0.020  1.090
 FEB  C26  H26A  single  0.970  0.020  1.090
 FEB  C27  H27   single  0.970  0.020  1.090
 FEB  C28  H28   single  0.970  0.020  1.090
 FEB  C28  H28A  single  0.970  0.020  1.090
 FEB  C29  H29   single  0.970  0.020  1.090
 FEB  C29  H29A  single  0.970  0.020  1.090
 FEB  C30  H30   single  0.970  0.020  1.090
 FEB  C30  H30A  single  0.970  0.020  1.090
 FEB  C30  H30B  single  0.970  0.020  1.090
 FEB  C31  H31   single  0.970  0.020  1.090
 FEB  C31  H31A  single  0.970  0.020  1.090
 FEB  C32  H32   single  0.970  0.020  1.090
 FEB  C32  H32A  single  0.970  0.020  1.090
 FEB  C33  H33   single  0.970  0.020  1.090
 FEB  C33  H33A  single  0.970  0.020  1.090
 FEB  C34  H34   single  0.970  0.020  1.090
 FEB  C34  H34A  single  0.970  0.020  1.090
 FEB  C35  H35   single  0.970  0.020  1.090
 FEB  C35  H35A  single  0.970  0.020  1.090
 FEB  C36  H36   single  0.970  0.020  1.090
 FEB  C36  H36A  single  0.970  0.020  1.090
 FEB  O37  HO37  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
 FEB  HN1   N1   C11   118.22  3.000
 FEB  HN1   N1   C2    117.15  3.000
 FEB  C11   N1   C2    123.78  3.000
 FEB  H2    C2   C5    108.88  3.000
 FEB  H2    C2   C3    106.58  3.000
 FEB  C5    C2   C3    112.46  3.000
 FEB  H2    C2   N1    107.60  3.000
 FEB  C5    C2   N1    110.09  3.000
 FEB  C3    C2   N1    111.04  3.000
 FEB  H3A   C3   H3    106.90  3.000
 FEB  H3A   C3   O4    112.06  3.000
 FEB  H3    C3   O4    111.47  3.000
 FEB  H3A   C3   C2    108.33  3.000
 FEB  H3    C3   C2    108.77  3.000
 FEB  O4    C3   C2    109.20  3.000
 FEB  HO4   O4   C3    108.23  3.000
 FEB  H5A   C5   H5    106.05  3.000
 FEB  H5A   C5   C6    108.97  3.000
 FEB  H5    C5   C6    109.09  3.000
 FEB  H5A   C5   C2    107.32  3.000
 FEB  H5    C5   C2    109.66  3.000
 FEB  C6    C5   C2    115.33  3.000
 FEB  H6    C6   C8    108.02  3.000
 FEB  H6    C6   C7    107.75  3.000
 FEB  C8    C6   C7    110.56  3.000
 FEB  H6    C6   C5    108.43  3.000
 FEB  C8    C6   C5    112.39  3.000
 FEB  C7    C6   C5    109.54  3.000
 FEB  H7B   C7   H7A   107.78  3.000
 FEB  H7B   C7   H7    107.55  3.000
 FEB  H7A   C7   H7    107.67  3.000
 FEB  H7B   C7   C6    111.47  3.000
 FEB  H7A   C7   C6    111.31  3.000
 FEB  H7    C7   C6    110.89  3.000
 FEB  H8B   C8   H8A   107.16  3.000
 FEB  H8B   C8   H8    107.65  3.000
 FEB  H8A   C8   H8    107.75  3.000
 FEB  H8B   C8   C6    110.77  3.000
 FEB  H8A   C8   C6    112.30  3.000
 FEB  H8    C8   C6    111.01  3.000
 FEB  HN9   N9   C20   119.67  3.000
 FEB  HN9   N9   C10   115.66  3.000
 FEB  C20   N9   C10   124.62  3.000
 FEB  H10   C10  C13   109.06  3.000
 FEB  H10   C10  C11   109.54  3.000
 FEB  C13   C10  C11   109.07  3.000
 FEB  H10   C10  N9    108.19  3.000
 FEB  C13   C10  N9    112.53  3.000
 FEB  C11   C10  N9    108.41  3.000
 FEB  O12   C11  C10   121.35  3.000
 FEB  O12   C11  N1    124.08  3.000
 FEB  C10   C11  N1    114.54  3.000
 FEB  H13A  C13  H13   106.73  3.000
 FEB  H13A  C13  C14   109.75  3.000
 FEB  H13   C13  C14   110.08  3.000
 FEB  H13A  C13  C10   108.83  3.000
 FEB  H13   C13  C10   109.09  3.000
 FEB  C14   C13  C10   112.20  3.000
 FEB  H14A  C14  H14   106.16  3.000
 FEB  H14A  C14  C15   109.97  3.000
 FEB  H14   C14  C15   107.38  3.000
 FEB  H14A  C14  C13   110.50  3.000
 FEB  H14   C14  C13   109.81  3.000
 FEB  C15   C14  C13   112.76  3.000
 FEB  N17   C15  O16   122.77  3.000
 FEB  N17   C15  C14   114.80  3.000
 FEB  O16   C15  C14   122.42  3.000
 FEB  HN1A  N17  HN17  117.42  3.000
 FEB  HN1A  N17  C15   120.51  3.000
 FEB  HN17  N17  C15   121.92  3.000
 FEB  HN18  N18  C38   119.07  3.000
 FEB  HN18  N18  C19   116.89  3.000
 FEB  C38   N18  C19   122.15  3.000
 FEB  H19   C19  C22   107.12  3.000
 FEB  H19   C19  C20   106.77  3.000
 FEB  C22   C19  C20   112.84  3.000
 FEB  H19   C19  N18   107.35  3.000
 FEB  C22   C19  N18   111.75  3.000
 FEB  C20   C19  N18   110.66  3.000
 FEB  H22A  C22  H22   105.19  3.000
 FEB  H22A  C22  C23   108.36  3.000
 FEB  H22   C22  C23   110.79  3.000
 FEB  H22A  C22  C19   108.41  3.000
 FEB  H22   C22  C19   110.61  3.000
 FEB  C23   C22  C19   113.11  3.000
 FEB  N25   C23  O24   123.32  3.000
 FEB  N25   C23  C22   115.34  3.000
 FEB  O24   C23  C22   121.32  3.000
 FEB  HN2A  N25  HN25  117.36  3.000
 FEB  HN2A  N25  C23   120.48  3.000
 FEB  HN25  N25  C23   121.97  3.000
 FEB  H26A  C26  H26   105.96  3.000
 FEB  H26A  C26  C29   109.78  3.000
 FEB  H26   C26  C29   109.27  3.000
 FEB  H26A  C26  C27   109.87  3.000
 FEB  H26   C26  C27   108.16  3.000
 FEB  C29   C26  C27   113.49  3.000
 FEB  H27   C27  O37   105.25  3.000
 FEB  H27   C27  C36   108.11  3.000
 FEB  O37   C27  C36   110.56  3.000
 FEB  H27   C27  C26   108.29  3.000
 FEB  O37   C27  C26   112.60  3.000
 FEB  C36   C27  C26   111.70  3.000
 FEB  H28A  C28  H28   106.02  3.000
 FEB  H28A  C28  C35   109.33  3.000
 FEB  H28   C28  C35   109.38  3.000
 FEB  H28A  C28  C29   109.52  3.000
 FEB  H28   C28  C29   109.28  3.000
 FEB  C35   C28  C29   113.07  3.000
 FEB  H30B  C30  H30A  107.66  3.000
 FEB  H30B  C30  H30   107.54  3.000
 FEB  H30A  C30  H30   107.59  3.000
 FEB  H30B  C30  C31   111.07  3.000
 FEB  H30A  C30  C31   111.73  3.000
 FEB  H30   C30  C31   111.06  3.000
 FEB  H31A  C31  H31   106.01  3.000
 FEB  H31A  C31  C32   109.27  3.000
 FEB  H31   C31  C32   109.33  3.000
 FEB  H31A  C31  C30   109.61  3.000
 FEB  H31   C31  C30   109.64  3.000
 FEB  C32   C31  C30   112.75  3.000
 FEB  H32A  C32  H32   105.96  3.000
 FEB  H32A  C32  C33   109.29  3.000
 FEB  H32   C32  C33   109.36  3.000
 FEB  H32A  C32  C31   109.32  3.000
 FEB  H32   C32  C31   109.26  3.000
 FEB  C33   C32  C31   113.38  3.000
 FEB  H33A  C33  H33   106.00  3.000
 FEB  H33A  C33  C34   109.35  3.000
 FEB  H33   C33  C34   109.38  3.000
 FEB  H33A  C33  C32   109.31  3.000
 FEB  H33   C33  C32   109.31  3.000
 FEB  C34   C33  C32   113.23  3.000
 FEB  H34A  C34  H34   106.00  3.000
 FEB  H34A  C34  C35   109.22  3.000
 FEB  H34   C34  C35   109.38  3.000
 FEB  H34A  C34  C33   109.38  3.000
 FEB  H34   C34  C33   109.34  3.000
 FEB  C35   C34  C33   113.27  3.000
 FEB  H35A  C35  H35   106.01  3.000
 FEB  H35A  C35  C34   109.26  3.000
 FEB  H35   C35  C34   109.34  3.000
 FEB  H35A  C35  C28   109.35  3.000
 FEB  H35   C35  C28   109.36  3.000
 FEB  C34   C35  C28   113.26  3.000
 FEB  H36A  C36  H36   106.82  3.000
 FEB  H36A  C36  C38   107.95  3.000
 FEB  H36   C36  C38   111.82  3.000
 FEB  H36A  C36  C27   109.55  3.000
 FEB  H36   C36  C27   110.09  3.000
 FEB  C38   C36  C27   110.50  3.000
 FEB  HO37  O37  C27   108.27  3.000
 FEB  O21   C20  C19   122.23  3.000
 FEB  O21   C20  N9    123.87  3.000
 FEB  C19   C20  N9    113.89  3.000
 FEB  O49   C38  C36   121.44  3.000
 FEB  O49   C38  N18   122.86  3.000
 FEB  C36   C38  N18   115.67  3.000
 FEB  H29A  C29  H29   106.21  3.000
 FEB  H29A  C29  C28   109.12  3.000
 FEB  H29   C29  C28   109.32  3.000
 FEB  H29A  C29  C26   109.29  3.000
 FEB  H29   C29  C26   109.91  3.000
 FEB  C28   C29  C26   112.78  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
 FEB  CONST_01  C10   C11  N1   C2    180.00   0.0  0
 FEB  CONST_02  O12   C11  N1   C2      0.00   0.0  0
 FEB  CONST_03  C19   C20  N9   C10   180.00   0.0  0
 FEB  CONST_04  O21   C20  N9   C10     0.00   0.0  0
 FEB  CONST_05  C36   C38  N18  C19   180.00   0.0  0
 FEB  CONST_06  O49   C38  N18  C19     0.00   0.0  0
 FEB  CONST_07  HN1   N1   C11  C10     0.00   0.0  0
 FEB  CONST_08  HN17  N17  C15  C14     0.00   0.0  0
 FEB  CONST_09  HN1A  N17  C15  C14   180.00   0.0  0
 FEB  CONST_10  HN9   N9   C20  C19     0.00   0.0  0
 FEB  CONST_11  HN25  N25  C23  C22     0.00   0.0  0
 FEB  CONST_12  HN2A  N25  C23  C22   180.00   0.0  0
 FEB  CONST_13  HN18  N18  C38  C36     0.00   0.0  0
 FEB  Var_01    C7    C6   C5   C2   -178.90  30.0  3
 FEB  Var_02    C15   C14  C13  C10  -175.22  30.0  3
 FEB  Var_03    O16   C15  C14  C13    28.98  30.0  3
 FEB  Var_04    C27   C36  C38  N18   122.52  30.0  1
 FEB  Var_05    O24   C23  C22  C19   -26.63  30.0  3
 FEB  Var_06    C35   C28  C29  C26   179.11  30.0  1
 FEB  Var_07    C28   C29  C26  C27   173.85  30.0  3
 FEB  Var_08    C33   C34  C35  C28   179.40  30.0  1
 FEB  Var_09    C34   C35  C28  C29   178.18  30.0  3
 FEB  Var_10    C33   C32  C31  C30   179.77  30.0  3
 FEB  Var_11    C34   C33  C32  C31   179.51  30.0  3
 FEB  Var_12    C35   C34  C33  C32   179.18  30.0  3
 FEB  Var_13    H7    C7   C6   C5     63.49  30.0  3
 FEB  Var_14    H8    C8   C6   C5    -56.63  30.0  3
 FEB  Var_15    H30   C30  C31  C32    59.50  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
 FEB  chir_01  C2   N1   C3   C5   positiv
 FEB  chir_02  C10  N9   C11  C13  positiv
 FEB  chir_03  C19  N18  C20  C22  positiv
 FEB  chir_04  C27  O37  C26  C36  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
 FEB  plan-1  N1    0.020
 FEB  plan-1  C2    0.020
 FEB  plan-1  C10   0.020
 FEB  plan-1  C11   0.020
 FEB  plan-1  O12   0.020
 FEB  plan-1  HN1   0.020
 FEB  plan-2  C14   0.020
 FEB  plan-2  C15   0.020
 FEB  plan-2  O16   0.020
 FEB  plan-2  N17   0.020
 FEB  plan-2  HN17  0.020
 FEB  plan-2  HN1A  0.020
 FEB  plan-3  C22   0.020
 FEB  plan-3  C23   0.020
 FEB  plan-3  O24   0.020
 FEB  plan-3  N25   0.020
 FEB  plan-3  HN25  0.020
 FEB  plan-3  HN2A  0.020
 FEB  plan-4  N9    0.020
 FEB  plan-4  C10   0.020
 FEB  plan-4  C19   0.020
 FEB  plan-4  O21   0.020
 FEB  plan-4  HN9   0.020
 FEB  plan-4  C20   0.020
 FEB  plan-5  N18   0.020
 FEB  plan-5  C19   0.020
 FEB  plan-5  C36   0.020
 FEB  plan-5  O49   0.020
 FEB  plan-5  HN18  0.020
 FEB  plan-5  C38   0.020

