# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 14:01:04 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCN(Cc4ccccc4)C3=O
#
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
 318  318  N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  84  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_318
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
 318  F1    F  F     0  -0.312    0.9873   3.5183   2.9565
 318  N1    N  NH1   0  -0.642   -0.0457  -0.8304  -0.7145
 318  C1    C  CH1   0  -0.078   -1.2896  -0.2772  -0.2324
 318  C2    C  CH1   0   0.014   -2.4490  -1.1112  -0.8041
 318  O1    O  OH1   0  -0.654   -2.3936  -1.1749  -2.2056
 318  C3    C  CH1   0  -0.299   -3.8042  -0.6140  -0.3069
 318  N2    N  NH1   0  -0.609   -3.8495  -0.4692   1.1415
 318  C4    C  CH2   0  -0.119   -5.2340  -0.6946   1.4993
 318  N3    N  NT    0  -0.467   -5.7470  -1.5702   0.4572
 318  C5    C  C     0   0.578   -4.9817  -1.5299  -0.6490
 318  C6    C  CH2   0  -0.553   -1.3941   1.2206  -0.5820
 318  O2    O  O     0  -0.482   -5.2063  -2.0853  -1.7093
 318  C8    C  CH2   0  -0.393   -7.0589  -2.1630   0.5343
 318  C9    C  CR6   0   0.113   -8.1563  -1.1266   0.5355
 318  C10   C  CR16  0  -0.290   -8.3357  -0.2917  -0.5662
 318  C11   C  CR16  0  -0.240   -9.3333   0.6712  -0.5654
 318  C12   C  CR16  0  -0.266  -10.1670   0.8119   0.5389
 318  C13   C  CR16  0  -0.241   -9.9956  -0.0155   1.6388
 318  C14   C  CR16  0  -0.306   -8.9925  -0.9785   1.6356
 318  C15   C  CR6   0   0.173   -0.1993   1.9756  -0.0807
 318  C16   C  CR16  0  -0.483    0.9245   2.1257  -0.8881
 318  C17   C  CR6   0   0.562    2.0493   2.7321  -0.3644
 318  C18   C  CR16  0  -0.574    2.1088   3.2100   0.9301
 318  C19   C  CR6   0   0.559    0.9692   3.0587   1.6971
 318  C20   C  CR16  0  -0.464   -0.1777   2.4549   1.2253
 318  O3    O  O     0  -0.471    1.0890  -0.7119   1.2453
 318  C21   C  CR6   0   0.000    2.3020  -1.3184  -0.6962
 318  C22   C  CR16  0  -0.315    3.4980  -0.7145  -0.3251
 318  C23   C  CR6   0  -0.029    4.6671  -1.0299  -1.0007
 318  C24   C  CR16  0  -0.329    4.6423  -1.9654  -2.0294
 318  C25   C  CR6   0   0.126    3.4616  -2.6079  -2.3864
 318  C26   C  CR16  0  -0.345    2.2898  -2.2599  -1.7189
 318  C27   C  CH3   0  -0.723    3.4499  -3.6626  -3.4531
 318  C28   C  C     0   0.513    5.9329  -0.2728  -0.7292
 318  O4    O  O     0  -0.489    6.3408   0.5131  -1.5752
 318  N4    N  NT    0  -0.439    6.5560  -0.4879   0.4425
 318  C29   C  CH2   0  -0.303    7.7527   0.2770   0.7620
 318  C30   C  CH2   0  -0.423    7.4368   1.5570   1.5261
 318  C31   C  CH3   0  -0.669    8.7023   2.3184   1.8929
 318  C32   C  CH2   0  -0.312    6.1844  -1.5399   1.3781
 318  C33   C  CH2   0  -0.421    6.8499  -2.8741   1.0662
 318  C34   C  CH3   0  -0.668    6.4934  -3.9327   2.0994
 318  HN1   H  HNH1  0   0.400    0.0568  -0.8978  -1.7159
 318  H1    H  HCH1  0   0.273   -1.2901  -0.3797   0.8533
 318  H2    H  HCH1  0   0.264   -2.3041  -2.1380  -0.4503
 318  HO1   H  HOH1  0   0.452   -2.7517  -0.3645  -2.5831
 318  H3    H  HCH1  0   0.284   -4.0253   0.3577  -0.7737
 318  HN2   H  HNH1  0   0.366   -3.2997  -1.2128   1.5582
 318  H4    H  HCH2  0   0.261   -5.3151  -1.1608   2.4812
 318  H4A   H  HCH2  0   0.243   -5.7946   0.2457   1.5178
 318  H6    H  HCH2  0   0.259   -1.4785   1.3460  -1.6647
 318  H6A   H  HCH2  0   0.279   -2.3033   1.6253  -0.1331
 318  H8    H  HCH2  0   0.276   -7.1693  -2.8378  -0.3155
 318  H8A   H  HCH2  0   0.272   -7.1205  -2.7735   1.4382
 318  H10   H  HCR6  0   0.252   -7.6965  -0.3985  -1.4349
 318  H11   H  HCR6  0   0.257   -9.4645   1.3111  -1.4285
 318  H12   H  HCR6  0   0.257  -10.9462   1.5628   0.5388
 318  H13   H  HCR6  0   0.257  -10.6390   0.0885   2.5030
 318  H14   H  HCR6  0   0.255   -8.8610  -1.6198   2.4993
 318  H16   H  HCR6  0   0.278    0.9256   1.7743  -1.9118
 318  H18   H  HCR6  0   0.299    2.9987   3.6852   1.3210
 318  H20   H  HCR6  0   0.271   -1.0408   2.3486   1.8706
 318  H22   H  HCR6  0   0.262    3.5058   0.0162   0.4743
 318  H24   H  HCR6  0   0.259    5.5578  -2.2043  -2.5587
 318  H26   H  HCR6  0   0.257    1.3641  -2.7529  -1.9946
 318  H27   H  HCH3  0   0.254    3.5096  -4.6594  -3.0119
 318  H27A  H  HCH3  0   0.249    2.5340  -3.6247  -4.0420
 318  H27B  H  HCH3  0   0.249    4.2954  -3.5542  -4.1306
 318  H29   H  HCH2  0   0.245    8.4079  -0.3592   1.3613
 318  H29A  H  HCH2  0   0.248    8.2949   0.5095  -0.1544
 318  H30   H  HCH2  0   0.226    6.7844   2.1875   0.9170
 318  H30A  H  HCH2  0   0.224    6.8767   1.3069   2.4313
 318  H31   H  HCH3  0   0.222    9.2563   2.6188   1.0017
 318  H31A  H  HCH3  0   0.234    8.4698   3.2219   2.4562
 318  H31B  H  HCH3  0   0.221    9.3682   1.7079   2.5053
 318  H32   H  HCH2  0   0.255    6.4665  -1.2040   2.3789
 318  H32A  H  HCH2  0   0.260    5.1031  -1.6645   1.3994
 318  H33   H  HCH2  0   0.225    6.5393  -3.2049   0.0708
 318  H33A  H  HCH2  0   0.228    7.9347  -2.7432   1.0256
 318  H34   H  HCH3  0   0.223    6.8252  -3.6411   3.0973
 318  H34A  H  HCH3  0   0.223    5.4151  -4.0955   2.1435
 318  H34B  H  HCH3  0   0.235    6.9608  -4.8878   1.8606
 318  F2    F  F     0  -0.310    3.1352   2.8602  -1.1387
 318  C7    C  C     0   0.526    1.0639  -0.9288   0.0445

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
 318  F1   C19   single    1.341  0.020  1.341
 318  F2   C17   single    1.340  0.020  1.340
 318  N1   C1    single    1.444  0.020  1.444
 318  N1   C7    single    1.348  0.020  1.348
 318  C1   C2    single    1.538  0.020  1.538
 318  C1   C6    single    1.542  0.020  1.542
 318  C2   O1    single    1.404  0.020  1.404
 318  C2   C3    single    1.527  0.020  1.527
 318  C3   N2    single    1.456  0.020  1.456
 318  C3   C5    single    1.530  0.020  1.530
 318  N2   C4    single    1.448  0.020  1.448
 318  C4   N3    single    1.455  0.020  1.455
 318  N3   C5    single    1.346  0.020  1.346
 318  N3   C8    single    1.442  0.020  1.442
 318  C5   O2    double    1.218  0.020  1.218
 318  C6   C15   single    1.500  0.020  1.500
 318  C7   O3    double    1.220  0.020  1.220
 318  C7   C21   single    1.494  0.020  1.494
 318  C8   C9    single    1.509  0.020  1.509
 318  C9   C10   aromatic  1.394  0.020  1.394
 318  C9   C14   aromatic  1.390  0.020  1.390
 318  C10  C11   aromatic  1.387  0.020  1.387
 318  C11  C12   aromatic  1.391  0.020  1.391
 318  C12  C13   aromatic  1.387  0.020  1.387
 318  C13  C14   aromatic  1.391  0.020  1.391
 318  C15  C16   aromatic  1.392  0.020  1.392
 318  C15  C20   aromatic  1.391  0.020  1.391
 318  C16  C17   aromatic  1.381  0.020  1.381
 318  C17  C18   aromatic  1.381  0.020  1.381
 318  C18  C19   aromatic  1.382  0.020  1.382
 318  C19  C20   aromatic  1.379  0.020  1.379
 318  C21  C22   aromatic  1.390  0.020  1.390
 318  C21  C26   aromatic  1.390  0.020  1.390
 318  C22  C23   aromatic  1.387  0.020  1.387
 318  C23  C24   aromatic  1.391  0.020  1.391
 318  C23  C28   single    1.500  0.020  1.500
 318  C24  C25   aromatic  1.391  0.020  1.391
 318  C25  C26   aromatic  1.393  0.020  1.393
 318  C25  C27   single    1.500  0.020  1.500
 318  C28  O4    double    1.225  0.020  1.225
 318  C28  N4    single    1.344  0.020  1.344
 318  N4   C29   single    1.456  0.020  1.456
 318  N4   C32   single    1.456  0.020  1.456
 318  C29  C30   single    1.524  0.020  1.524
 318  C30  C31   single    1.522  0.020  1.522
 318  C32  C33   single    1.523  0.020  1.523
 318  C33  C34   single    1.522  0.020  1.522
 318  N1   HN1   single    0.860  0.020  1.020
 318  C1   H1    single    0.970  0.020  1.090
 318  C2   H2    single    0.970  0.020  1.090
 318  O1   HO1   single    0.850  0.020  0.980
 318  C3   H3    single    0.970  0.020  1.090
 318  N2   HN2   single    0.890  0.020  1.040
 318  C4   H4    single    0.970  0.020  1.090
 318  C4   H4A   single    0.970  0.020  1.090
 318  C6   H6    single    0.970  0.020  1.090
 318  C6   H6A   single    0.970  0.020  1.090
 318  C8   H8    single    0.970  0.020  1.090
 318  C8   H8A   single    0.970  0.020  1.090
 318  C10  H10   single    0.930  0.020  1.080
 318  C11  H11   single    0.930  0.020  1.080
 318  C12  H12   single    0.930  0.020  1.080
 318  C13  H13   single    0.930  0.020  1.080
 318  C14  H14   single    0.930  0.020  1.080
 318  C16  H16   single    0.930  0.020  1.080
 318  C18  H18   single    0.930  0.020  1.080
 318  C20  H20   single    0.930  0.020  1.080
 318  C22  H22   single    0.930  0.020  1.080
 318  C24  H24   single    0.930  0.020  1.080
 318  C26  H26   single    0.930  0.020  1.080
 318  C27  H27   single    0.970  0.020  1.090
 318  C27  H27A  single    0.970  0.020  1.090
 318  C27  H27B  single    0.970  0.020  1.090
 318  C29  H29   single    0.970  0.020  1.090
 318  C29  H29A  single    0.970  0.020  1.090
 318  C30  H30   single    0.970  0.020  1.090
 318  C30  H30A  single    0.970  0.020  1.090
 318  C31  H31   single    0.970  0.020  1.090
 318  C31  H31A  single    0.970  0.020  1.090
 318  C31  H31B  single    0.970  0.020  1.090
 318  C32  H32   single    0.970  0.020  1.090
 318  C32  H32A  single    0.970  0.020  1.090
 318  C33  H33   single    0.970  0.020  1.090
 318  C33  H33A  single    0.970  0.020  1.090
 318  C34  H34   single    0.970  0.020  1.090
 318  C34  H34A  single    0.970  0.020  1.090
 318  C34  H34B  single    0.970  0.020  1.090

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
 318  HN1   N1   C7    118.06  3.000
 318  HN1   N1   C1    116.39  3.000
 318  C7    N1   C1    123.30  3.000
 318  H1    C1   C6    108.49  3.000
 318  H1    C1   C2    108.59  3.000
 318  C6    C1   C2    113.03  3.000
 318  H1    C1   N1    107.26  3.000
 318  C6    C1   N1    110.78  3.000
 318  C2    C1   N1    108.51  3.000
 318  H2    C2   C3    108.51  3.000
 318  H2    C2   O1    105.94  3.000
 318  C3    C2   O1    112.02  3.000
 318  H2    C2   C1    106.75  3.000
 318  C3    C2   C1    111.80  3.000
 318  O1    C2   C1    111.46  3.000
 318  HO1   O1   C2    109.78  3.000
 318  H3    C3   C5    106.20  3.000
 318  H3    C3   N2    109.14  3.000
 318  C5    C3   N2    104.94  3.000
 318  H3    C3   C2    109.13  3.000
 318  C5    C3   C2    114.53  3.000
 318  N2    C3   C2    112.58  3.000
 318  HN2   N2   C4    107.62  3.000
 318  HN2   N2   C3    108.59  3.000
 318  C4    N2   C3    105.08  3.000
 318  H4A   C4   H4    108.30  3.000
 318  H4A   C4   N3    110.39  3.000
 318  H4    C4   N3    111.20  3.000
 318  H4A   C4   N2    111.11  3.000
 318  H4    C4   N2    111.13  3.000
 318  N3    C4   N2    104.71  3.000
 318  C8    N3   C5    125.02  3.000
 318  C8    N3   C4    122.01  3.000
 318  C5    N3   C4    111.73  3.000
 318  O2    C5   N3    126.66  3.000
 318  O2    C5   C3    127.55  3.000
 318  N3    C5   C3    105.77  3.000
 318  H6A   C6   H6    107.48  3.000
 318  H6A   C6   C15   109.84  3.000
 318  H6    C6   C15   109.56  3.000
 318  H6A   C6   C1    108.87  3.000
 318  H6    C6   C1    109.96  3.000
 318  C15   C6   C1    111.06  3.000
 318  H8A   C8   H8    107.05  3.000
 318  H8A   C8   C9    110.00  3.000
 318  H8    C8   C9    110.60  3.000
 318  H8A   C8   N3    108.99  3.000
 318  H8    C8   N3    107.75  3.000
 318  C9    C8   N3    112.29  3.000
 318  C14   C9   C10   118.97  3.000
 318  C14   C9   C8    120.75  3.000
 318  C10   C9   C8    120.28  3.000
 318  H10   C10  C11   119.56  3.000
 318  H10   C10  C9    119.90  3.000
 318  C11   C10  C9    120.54  3.000
 318  H11   C11  C12   120.04  3.000
 318  H11   C11  C10   119.82  3.000
 318  C12   C11  C10   120.13  3.000
 318  H12   C12  C13   120.20  3.000
 318  H12   C12  C11   120.12  3.000
 318  C13   C12  C11   119.69  3.000
 318  H13   C13  C14   119.81  3.000
 318  H13   C13  C12   120.16  3.000
 318  C14   C13  C12   120.03  3.000
 318  H14   C14  C13   119.70  3.000
 318  H14   C14  C9    119.65  3.000
 318  C13   C14  C9    120.64  3.000
 318  C20   C15  C16   119.66  3.000
 318  C20   C15  C6    119.97  3.000
 318  C16   C15  C6    120.24  3.000
 318  H16   C16  C17   120.03  3.000
 318  H16   C16  C15   120.96  3.000
 318  C17   C16  C15   119.01  3.000
 318  C18   C17  C16   122.86  3.000
 318  C18   C17  F2    118.27  3.000
 318  C16   C17  F2    118.88  3.000
 318  H18   C18  C19   121.72  3.000
 318  H18   C18  C17   121.75  3.000
 318  C19   C18  C17   116.53  3.000
 318  C20   C19  C18   122.94  3.000
 318  C20   C19  F1    118.86  3.000
 318  C18   C19  F1    118.20  3.000
 318  H20   C20  C19   120.12  3.000
 318  H20   C20  C15   120.87  3.000
 318  C19   C20  C15   119.00  3.000
 318  C26   C21  C22   119.88  3.000
 318  C26   C21  C7    122.27  3.000
 318  C22   C21  C7    117.85  3.000
 318  H22   C22  C23   120.47  3.000
 318  H22   C22  C21   119.75  3.000
 318  C23   C22  C21   119.77  3.000
 318  C28   C23  C24   119.25  3.000
 318  C28   C23  C22   120.57  3.000
 318  C24   C23  C22   119.89  3.000
 318  H24   C24  C25   119.32  3.000
 318  H24   C24  C23   119.62  3.000
 318  C25   C24  C23   121.05  3.000
 318  C27   C25  C26   120.65  3.000
 318  C27   C25  C24   120.93  3.000
 318  C26   C25  C24   118.41  3.000
 318  H26   C26  C25   118.87  3.000
 318  H26   C26  C21   120.16  3.000
 318  C25   C26  C21   120.96  3.000
 318  H27B  C27  H27A  108.24  3.000
 318  H27B  C27  H27   107.45  3.000
 318  H27A  C27  H27   107.23  3.000
 318  H27B  C27  C25   111.49  3.000
 318  H27A  C27  C25   111.50  3.000
 318  H27   C27  C25   110.74  3.000
 318  N4    C28  O4    123.39  3.000
 318  N4    C28  C23   117.92  3.000
 318  O4    C28  C23   118.69  3.000
 318  C32   N4   C29   116.64  3.000
 318  C32   N4   C28   123.87  3.000
 318  C29   N4   C28   119.23  3.000
 318  H29A  C29  H29   106.69  3.000
 318  H29A  C29  C30   110.22  3.000
 318  H29   C29  C30   109.78  3.000
 318  H29A  C29  N4    109.67  3.000
 318  H29   C29  N4    107.91  3.000
 318  C30   C29  N4    112.39  3.000
 318  H30A  C30  H30   106.72  3.000
 318  H30A  C30  C31   109.93  3.000
 318  H30   C30  C31   110.01  3.000
 318  H30A  C30  C29   109.22  3.000
 318  H30   C30  C29   109.20  3.000
 318  C31   C30  C29   111.64  3.000
 318  H31B  C31  H31A  107.69  3.000
 318  H31B  C31  H31   107.60  3.000
 318  H31A  C31  H31   107.59  3.000
 318  H31B  C31  C30   111.27  3.000
 318  H31A  C31  C30   111.22  3.000
 318  H31   C31  C30   111.28  3.000
 318  H32A  C32  H32   105.88  3.000
 318  H32A  C32  C33   109.74  3.000
 318  H32   C32  C33   110.12  3.000
 318  H32A  C32  N4    110.41  3.000
 318  H32   C32  N4    107.49  3.000
 318  C33   C32  N4    112.95  3.000
 318  H33A  C33  H33   106.51  3.000
 318  H33A  C33  C34   109.94  3.000
 318  H33   C33  C34   109.94  3.000
 318  H33A  C33  C32   109.64  3.000
 318  H33   C33  C32   109.09  3.000
 318  C34   C33  C32   111.59  3.000
 318  H34B  C34  H34A  107.57  3.000
 318  H34B  C34  H34   107.71  3.000
 318  H34A  C34  H34   107.66  3.000
 318  H34B  C34  C33   111.13  3.000
 318  H34A  C34  C33   111.27  3.000
 318  H34   C34  C33   111.33  3.000
 318  C21   C7   O3    121.13  3.000
 318  C21   C7   N1    114.96  3.000
 318  O3    C7   N1    123.91  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
 318  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 318  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 318  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 318  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 318  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 318  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 318  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 318  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 318  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 318  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 318  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 318  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 318  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 318  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 318  CONST_15  C25  C26  C21  C22     0.00   0.0  0
 318  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 318  CONST_17  C26  C21  C22  C23     0.00   0.0  0
 318  CONST_18  C26  C25  C24  C23     0.00   0.0  0
 318  CONST_19  C4   N3   C5   C3      0.00   0.0  0
 318  CONST_20  C17  C18  C19  F1    180.00   0.0  0
 318  CONST_21  C15  C20  C19  F1    180.00   0.0  0
 318  CONST_22  C15  C16  C17  F2    180.00   0.0  0
 318  CONST_23  C19  C18  C17  F2    180.00   0.0  0
 318  CONST_24  C17  C16  C15  C6    180.00   0.0  0
 318  CONST_25  C19  C20  C15  C6    180.00   0.0  0
 318  CONST_26  C23  C22  C21  C7    180.00   0.0  0
 318  CONST_27  C25  C26  C21  C7    180.00   0.0  0
 318  CONST_28  C11  C10  C9   C8    180.00   0.0  0
 318  CONST_29  C13  C14  C9   C8    180.00   0.0  0
 318  CONST_30  C28  C23  C22  C21   180.00   0.0  0
 318  CONST_31  C27  C25  C26  C21   180.00   0.0  0
 318  CONST_32  C27  C25  C24  C23   180.00   0.0  0
 318  CONST_33  C28  C23  C24  C25   180.00   0.0  0
 318  CONST_34  C8   N3   C5   C3    180.00   0.0  0
 318  CONST_35  O2   C5   N3   C4    180.00   0.0  0
 318  CONST_36  H11  C11  C10  C9    180.00   0.0  0
 318  CONST_37  H13  C13  C14  C9    180.00   0.0  0
 318  CONST_38  H14  C14  C9   C10   180.00   0.0  0
 318  CONST_39  H12  C12  C11  C10   180.00   0.0  0
 318  CONST_40  H10  C10  C11  C12   180.00   0.0  0
 318  CONST_41  H20  C20  C15  C16   180.00   0.0  0
 318  CONST_42  H18  C18  C17  C16   180.00   0.0  0
 318  CONST_43  H16  C16  C17  C18   180.00   0.0  0
 318  CONST_44  H26  C26  C21  C22   180.00   0.0  0
 318  CONST_45  H24  C24  C23  C22   180.00   0.0  0
 318  CONST_46  H22  C22  C23  C24   180.00   0.0  0
 318  CONST_47  C8   N3   C5   O2      0.00   0.0  0
 318  CONST_48  C21  C7   N1   C1    180.00   0.0  0
 318  CONST_49  C29  N4   C28  C23   180.00   0.0  0
 318  CONST_50  C32  N4   C28  C23     0.00   0.0  0
 318  CONST_51  HN1  N1   C7   C21     0.00   0.0  0
 318  CONST_52  O3   C7   N1   C1      0.00   0.0  0
 318  CONST_53  C29  N4   C28  O4      0.00   0.0  0
 318  CONST_54  C32  N4   C28  O4    180.00   0.0  0
 318  Var_01    N3   C4   N2   C3     27.63  30.0  1
 318  Var_02    C5   N3   C4   N2    -19.72  30.0  1
 318  Var_03    C9   C8   N3   C4     62.80  30.0  3
 318  Var_04    C10  C9   C8   N3     63.01  30.0  2
 318  Var_05    C22  C21  C7   N1    141.76  30.0  2
 318  Var_06    C16  C15  C6   C1     90.05  30.0  2
 318  Var_07    O4   C28  C23  C22  -107.51  30.0  2
 318  Var_08    H27  C27  C25  C24    96.41  30.0  2
 318  Var_09    C30  C29  N4   C28    91.46  30.0  3
 318  Var_10    C33  C32  N4   C28    86.02  30.0  3
 318  Var_11    C31  C30  C29  N4    178.04  30.0  3
 318  Var_12    C34  C33  C32  N4    177.28  30.0  3
 318  Var_13    H31  C31  C30  C29    61.20  30.0  3
 318  Var_14    H34  C34  C33  C32   -60.82  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
 318  chir_01  C1  N1  C2  C6  positiv
 318  chir_02  C2  O1  C1  C3  negativ
 318  chir_03  C3  N2  C2  C5  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
 318  plan-1  C8   0.020
 318  plan-1  C9   0.020
 318  plan-1  C10  0.020
 318  plan-1  C11  0.020
 318  plan-1  C12  0.020
 318  plan-1  C13  0.020
 318  plan-1  C14  0.020
 318  plan-1  H10  0.020
 318  plan-1  H11  0.020
 318  plan-1  H12  0.020
 318  plan-1  H13  0.020
 318  plan-1  H14  0.020
 318  plan-2  F1   0.020
 318  plan-2  C6   0.020
 318  plan-2  C15  0.020
 318  plan-2  C16  0.020
 318  plan-2  C17  0.020
 318  plan-2  C18  0.020
 318  plan-2  C19  0.020
 318  plan-2  C20  0.020
 318  plan-2  H16  0.020
 318  plan-2  H18  0.020
 318  plan-2  H20  0.020
 318  plan-2  F2   0.020
 318  plan-3  C21  0.020
 318  plan-3  C22  0.020
 318  plan-3  C23  0.020
 318  plan-3  C24  0.020
 318  plan-3  C25  0.020
 318  plan-3  C26  0.020
 318  plan-3  C27  0.020
 318  plan-3  C28  0.020
 318  plan-3  H22  0.020
 318  plan-3  H24  0.020
 318  plan-3  H26  0.020
 318  plan-3  C7   0.020
 318  plan-4  N1   0.020
 318  plan-4  C1   0.020
 318  plan-4  O3   0.020
 318  plan-4  C21  0.020
 318  plan-4  HN1  0.020
 318  plan-4  C7   0.020
 318  plan-5  C23  0.020
 318  plan-5  C28  0.020
 318  plan-5  O4   0.020
 318  plan-5  N4   0.020
 318  plan-5  C29  0.020
 318  plan-5  C32  0.020
 318  plan-6  C3   0.020
 318  plan-6  C4   0.020
 318  plan-6  N3   0.020
 318  plan-6  C5   0.020
 318  plan-6  O2   0.020
 318  plan-6  C8   0.020

