# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 20:20:00 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-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)CNCc3cccc(OC)c3
#
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
 CS5  CS5  N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  83  42  .  2021-08-07  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CS5
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
 CS5  C1    C  CR16  0  -0.309  -4.5774   1.0201  -1.5989
 CS5  C2    C  CR6   0   0.132  -3.5595   0.7249  -2.5009
 CS5  C3    C  CR16  0  -0.358  -2.4235   0.0779  -2.0274
 CS5  C4    C  CR6   0   0.010  -2.2992  -0.2779  -0.6865
 CS5  C5    C  CR16  0  -0.325  -3.3392   0.0009   0.1931
 CS5  C6    C  CR6   0  -0.042  -4.4682   0.6680  -0.2597
 CS5  C7    C  C     0   0.508  -5.6212   0.8959   0.6731
 CS5  N1    N  NT    0  -0.435  -5.7948   2.1380   1.1528
 CS5  O1    O  O     0  -0.492  -6.3605  -0.0417   0.9469
 CS5  C8    C  CH2   0  -0.303  -6.9270   2.4089   2.0271
 CS5  C9    C  CH2   0  -0.428  -6.6556   2.0725   3.4882
 CS5  C10   C  CH3   0  -0.667  -7.8465   2.4240   4.3684
 CS5  C11   C  CH2   0  -0.301  -4.8574   3.2310   0.9454
 CS5  C12   C  CH2   0  -0.428  -5.3092   4.2373  -0.1043
 CS5  C13   C  CH3   0  -0.667  -4.3343   5.4018  -0.2076
 CS5  C14   C  C     0   0.548  -1.1021  -1.0006  -0.1484
 CS5  N2    N  NH1   0  -0.658   0.0443  -0.8182  -0.8266
 CS5  O2    O  O     0  -0.477  -1.1880  -1.6900   0.8569
 CS5  C15   C  CH1   0  -0.084   1.2841  -1.4988  -0.5295
 CS5  C16   C  CH1   0  -0.006   2.4238  -0.4698  -0.5433
 CS5  C17   C  CH2   0  -0.553   1.5013  -2.6672  -1.5083
 CS5  O3    O  OH1   0  -0.664   2.5007   0.2039  -1.7847
 CS5  C18   C  CH2   0  -0.285   3.7637  -1.0602  -0.1292
 CS5  N3    N  NH1   0  -0.603   4.7587  -0.0161   0.0017
 CS5  C19   C  CH2   0  -0.299   6.0472  -0.5213   0.4243
 CS5  C20   C  CR6   0   0.082   7.0724   0.5736   0.5681
 CS5  C21   C  CR6   0   0.181   0.3625  -3.6421  -1.4568
 CS5  C22   C  CR16  0  -0.465   0.3368  -4.6270  -0.4738
 CS5  C23   C  CR6   0   0.559  -0.7492  -5.4743  -0.4030
 CS5  C24   C  CR16  0  -0.574  -1.8227  -5.3927  -1.2698
 CS5  C25   C  CR6   0   0.559  -1.7629  -4.4070  -2.2348
 CS5  C26   C  CR16  0  -0.481  -0.6984  -3.5346  -2.3504
 CS5  C27   C  CR16  0  -0.333   8.4154   0.3118   0.2958
 CS5  C28   C  CR16  0  -0.228   9.3616   1.3072   0.4682
 CS5  C29   C  CR16  0  -0.398   8.9992   2.5777   0.9018
 CS5  C30   C  CR6   0   0.403   7.6584   2.8439   1.1678
 CS5  C31   C  CR16  0  -0.395   6.7039   1.8388   1.0005
 CS5  O4    O  O2    0  -0.474   7.1915   4.0362   1.5899
 CS5  C32   C  CH3   0  -0.436   8.1058   5.1012   1.7483
 CS5  C33   C  CH3   0  -0.722  -3.6822   1.1138  -3.9447
 CS5  F2    F  F     0  -0.311  -0.7705  -6.4221   0.5448
 CS5  F1    F  F     0  -0.311  -2.7837  -4.2980  -3.0966
 CS5  H1    H  HCR6  0   0.259  -5.4745   1.5139  -1.9547
 CS5  H3    H  HCR6  0   0.249  -1.6444  -0.1682  -2.7390
 CS5  H5    H  HCR6  0   0.262  -3.2577  -0.2883   1.2329
 CS5  H81   H  HCH2  0   0.247  -7.1684   3.4697   1.9319
 CS5  H82   H  HCH2  0   0.248  -7.7989   1.8595   1.6706
 CS5  H91   H  HCH2  0   0.230  -6.4261   1.0089   3.5792
 CS5  H92   H  HCH2  0   0.223  -5.7703   2.6153   3.8305
 CS5  H101  H  HCH3  0   0.221  -8.0706   3.4913   4.3251
 CS5  H102  H  HCH3  0   0.222  -8.7427   1.8860   4.0536
 CS5  H103  H  HCH3  0   0.234  -7.6567   2.1680   5.4106
 CS5  H111  H  HCH2  0   0.251  -4.7231   3.7397   1.9042
 CS5  H112  H  HCH2  0   0.260  -3.8795   2.8303   0.6798
 CS5  H121  H  HCH2  0   0.225  -5.3975   3.7388  -1.0725
 CS5  H122  H  HCH2  0   0.230  -6.3057   4.6117   0.1455
 CS5  H131  H  HCH3  0   0.223  -4.2422   5.9251   0.7458
 CS5  H132  H  HCH3  0   0.223  -3.3384   5.0614  -0.4960
 CS5  H133  H  HCH3  0   0.235  -4.6637   6.1270  -0.9512
 CS5  HN2   H  HNH1  0   0.400   0.0671  -0.1711  -1.5986
 CS5  H15   H  HCH1  0   0.272   1.2101  -1.8995   0.4829
 CS5  H16   H  HCH1  0   0.251   2.1647   0.3011   0.1885
 CS5  H171  H  HCH2  0   0.256   1.6078  -2.2842  -2.5264
 CS5  H172  H  HCH2  0   0.274   2.4334  -3.1759  -1.2583
 CS5  HO3   H  HOH1  0   0.452   2.8447  -0.4005  -2.4518
 CS5  H181  H  HCH2  0   0.239   3.6428  -1.5510   0.8413
 CS5  H182  H  HCH2  0   0.205   4.0740  -1.8486  -0.8350
 CS5  HN3   H  HNH1  0   0.344   4.8667   0.4516  -0.8906
 CS5  H191  H  HCH2  0   0.243   5.9179  -1.0103   1.3965
 CS5  H192  H  HCH2  0   0.214   6.4472  -1.2978  -0.2464
 CS5  H22   H  HCR6  0   0.273   1.1509  -4.7286   0.2331
 CS5  H24   H  HCR6  0   0.300  -2.6642  -6.0687  -1.1984
 CS5  H26   H  HCR6  0   0.273  -0.6995  -2.7799  -3.1265
 CS5  H27   H  HCR6  0   0.245   8.7164  -0.6686  -0.0527
 CS5  H28   H  HCR6  0   0.256  10.4032   1.1020   0.2569
 CS5  H29   H  HCR6  0   0.276   9.7637   3.3334   1.0193
 CS5  H31   H  HCR6  0   0.252   5.6631   2.0574   1.2055
 CS5  H321  H  HCH3  0   0.227   8.8674   4.8809   2.5013
 CS5  H322  H  HCH3  0   0.227   8.6048   5.3553   0.8092
 CS5  H323  H  HCH3  0   0.258   7.5269   5.9602   2.0791
 CS5  H331  H  HCH3  0   0.255  -3.4261   2.1657  -4.0846
 CS5  H332  H  HCH3  0   0.248  -3.0143   0.5293  -4.5757
 CS5  H333  H  HCH3  0   0.249  -4.7000   0.9784  -4.3096

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
 CS5  C1   C6    aromatic  1.389  0.020  1.389
 CS5  C1   C2    aromatic  1.392  0.020  1.392
 CS5  C1   H1    single    0.930  0.020  1.080
 CS5  C2   C3    aromatic  1.390  0.020  1.390
 CS5  C2   C33   single    1.500  0.020  1.500
 CS5  C3   C4    aromatic  1.393  0.020  1.393
 CS5  C3   H3    single    0.930  0.020  1.080
 CS5  C4   C5    aromatic  1.390  0.020  1.390
 CS5  C4   C14   single    1.498  0.020  1.498
 CS5  C5   C6    aromatic  1.387  0.020  1.387
 CS5  C5   H5    single    0.930  0.020  1.080
 CS5  C6   C7    single    1.501  0.020  1.501
 CS5  C7   N1    single    1.343  0.020  1.343
 CS5  C7   O1    double    1.225  0.020  1.225
 CS5  N1   C8    single    1.456  0.020  1.456
 CS5  N1   C11   single    1.455  0.020  1.455
 CS5  C8   C9    single    1.524  0.020  1.524
 CS5  C8   H81   single    0.970  0.020  1.090
 CS5  C8   H82   single    0.970  0.020  1.090
 CS5  C9   C10   single    1.522  0.020  1.522
 CS5  C9   H91   single    0.970  0.020  1.090
 CS5  C9   H92   single    0.970  0.020  1.090
 CS5  C10  H101  single    0.970  0.020  1.090
 CS5  C10  H102  single    0.970  0.020  1.090
 CS5  C10  H103  single    0.970  0.020  1.090
 CS5  C11  C12   single    1.523  0.020  1.523
 CS5  C11  H111  single    0.970  0.020  1.090
 CS5  C11  H112  single    0.970  0.020  1.090
 CS5  C12  C13   single    1.522  0.020  1.522
 CS5  C12  H121  single    0.970  0.020  1.090
 CS5  C12  H122  single    0.970  0.020  1.090
 CS5  C13  H131  single    0.970  0.020  1.090
 CS5  C13  H132  single    0.970  0.020  1.090
 CS5  C13  H133  single    0.970  0.020  1.090
 CS5  C14  N2    single    1.344  0.020  1.344
 CS5  C14  O2    double    1.222  0.020  1.222
 CS5  N2   C15   single    1.445  0.020  1.445
 CS5  N2   HN2   single    0.860  0.020  1.020
 CS5  C15  C17   single    1.540  0.020  1.540
 CS5  C15  C16   single    1.536  0.020  1.536
 CS5  C15  H15   single    0.970  0.020  1.090
 CS5  C16  O3    single    1.415  0.020  1.415
 CS5  C16  C18   single    1.522  0.020  1.522
 CS5  C16  H16   single    0.970  0.020  1.090
 CS5  C17  C21   single    1.500  0.020  1.500
 CS5  C17  H171  single    0.970  0.020  1.090
 CS5  C17  H172  single    0.970  0.020  1.090
 CS5  O3   HO3   single    0.850  0.020  0.980
 CS5  C18  N3    single    1.448  0.020  1.448
 CS5  C18  H181  single    0.970  0.020  1.090
 CS5  C18  H182  single    0.970  0.020  1.090
 CS5  N3   C19   single    1.447  0.020  1.447
 CS5  N3   HN3   single    0.890  0.020  1.040
 CS5  C19  C20   single    1.507  0.020  1.507
 CS5  C19  H191  single    0.970  0.020  1.090
 CS5  C19  H192  single    0.970  0.020  1.090
 CS5  C20  C31   aromatic  1.387  0.020  1.387
 CS5  C20  C27   aromatic  1.395  0.020  1.395
 CS5  C21  C26   aromatic  1.391  0.020  1.391
 CS5  C21  C22   aromatic  1.392  0.020  1.392
 CS5  C22  C23   aromatic  1.379  0.020  1.379
 CS5  C22  H22   single    0.930  0.020  1.080
 CS5  C23  C24   aromatic  1.382  0.020  1.382
 CS5  C23  F2    single    1.341  0.020  1.341
 CS5  C24  C25   aromatic  1.381  0.020  1.381
 CS5  C24  H24   single    0.930  0.020  1.080
 CS5  C25  F1    single    1.340  0.020  1.340
 CS5  C25  C26   aromatic  1.381  0.020  1.381
 CS5  C26  H26   single    0.930  0.020  1.080
 CS5  C27  C28   aromatic  1.384  0.020  1.384
 CS5  C27  H27   single    0.930  0.020  1.080
 CS5  C28  C29   aromatic  1.390  0.020  1.390
 CS5  C28  H28   single    0.930  0.020  1.080
 CS5  C29  C30   aromatic  1.393  0.020  1.393
 CS5  C29  H29   single    0.930  0.020  1.080
 CS5  C30  O4    single    1.348  0.020  1.348
 CS5  C30  C31   aromatic  1.396  0.020  1.396
 CS5  C31  H31   single    0.930  0.020  1.080
 CS5  O4   C32   single    1.412  0.020  1.412
 CS5  C32  H321  single    0.970  0.020  1.090
 CS5  C32  H322  single    0.970  0.020  1.090
 CS5  C32  H323  single    0.970  0.020  1.090
 CS5  C33  H331  single    0.970  0.020  1.090
 CS5  C33  H332  single    0.970  0.020  1.090
 CS5  C33  H333  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
 CS5  H1    C1   C6    119.80  3.000
 CS5  H1    C1   C2    119.28  3.000
 CS5  C6    C1   C2    120.91  3.000
 CS5  C33   C2   C3    121.01  3.000
 CS5  C33   C2   C1    120.59  3.000
 CS5  C3    C2   C1    118.39  3.000
 CS5  H3    C3   C4    120.67  3.000
 CS5  H3    C3   C2    118.00  3.000
 CS5  C4    C3   C2    121.31  3.000
 CS5  C14   C4   C5    117.85  3.000
 CS5  C14   C4   C3    122.70  3.000
 CS5  C5    C4   C3    119.41  3.000
 CS5  H5    C5   C6    120.22  3.000
 CS5  H5    C5   C4    119.86  3.000
 CS5  C6    C5   C4    119.91  3.000
 CS5  C7    C6   C5    119.70  3.000
 CS5  C7    C6   C1    120.03  3.000
 CS5  C5    C6   C1    120.04  3.000
 CS5  O1    C7   N1    123.38  3.000
 CS5  O1    C7   C6    119.11  3.000
 CS5  N1    C7   C6    117.51  3.000
 CS5  C11   N1   C8    116.55  3.000
 CS5  C11   N1   C7    124.11  3.000
 CS5  C8    N1   C7    119.15  3.000
 CS5  H82   C8   H81   106.51  3.000
 CS5  H82   C8   C9    110.16  3.000
 CS5  H81   C8   C9    109.72  3.000
 CS5  H82   C8   N1    109.37  3.000
 CS5  H81   C8   N1    107.47  3.000
 CS5  C9    C8   N1    113.34  3.000
 CS5  H92   C9   H91   106.70  3.000
 CS5  H92   C9   C10   109.75  3.000
 CS5  H91   C9   C10   109.95  3.000
 CS5  H92   C9   C8    109.56  3.000
 CS5  H91   C9   C8    109.42  3.000
 CS5  C10   C9   C8    111.36  3.000
 CS5  H103  C10  H102  107.63  3.000
 CS5  H103  C10  H101  107.66  3.000
 CS5  H102  C10  H101  107.57  3.000
 CS5  H103  C10  C9    111.25  3.000
 CS5  H102  C10  C9    111.21  3.000
 CS5  H101  C10  C9    111.32  3.000
 CS5  H112  C11  H111  105.93  3.000
 CS5  H112  C11  C12   109.95  3.000
 CS5  H111  C11  C12   109.48  3.000
 CS5  H112  C11  N1    109.68  3.000
 CS5  H111  C11  N1    107.67  3.000
 CS5  C12   C11  N1    113.81  3.000
 CS5  H122  C12  H121  106.56  3.000
 CS5  H122  C12  C13   109.71  3.000
 CS5  H121  C12  C13   109.92  3.000
 CS5  H122  C12  C11   109.83  3.000
 CS5  H121  C12  C11   109.47  3.000
 CS5  C13   C12  C11   111.24  3.000
 CS5  H133  C13  H132  107.64  3.000
 CS5  H133  C13  H131  107.61  3.000
 CS5  H132  C13  H131  107.66  3.000
 CS5  H133  C13  C12   111.21  3.000
 CS5  H132  C13  C12   111.34  3.000
 CS5  H131  C13  C12   111.20  3.000
 CS5  O2    C14  N2    123.47  3.000
 CS5  O2    C14  C4    120.76  3.000
 CS5  N2    C14  C4    115.76  3.000
 CS5  HN2   N2   C15   116.14  3.000
 CS5  HN2   N2   C14   119.54  3.000
 CS5  C15   N2   C14   124.33  3.000
 CS5  H15   C15  C17   108.71  3.000
 CS5  H15   C15  C16   107.74  3.000
 CS5  C17   C15  C16   113.46  3.000
 CS5  H15   C15  N2    107.79  3.000
 CS5  C16   C15  N2    108.62  3.000
 CS5  C17   C15  N2    110.35  3.000
 CS5  H16   C16  C18   107.45  3.000
 CS5  H16   C16  O3    105.33  3.000
 CS5  C18   C16  O3    112.07  3.000
 CS5  H16   C16  C15   106.88  3.000
 CS5  C18   C16  C15   113.02  3.000
 CS5  O3    C16  C15   111.55  3.000
 CS5  H172  C17  H171  107.08  3.000
 CS5  H172  C17  C21   109.74  3.000
 CS5  H171  C17  C21   109.50  3.000
 CS5  H172  C17  C15   109.19  3.000
 CS5  H171  C17  C15   109.88  3.000
 CS5  C21   C17  C15   111.36  3.000
 CS5  HO3   O3   C16   109.16  3.000
 CS5  H182  C18  H181  106.15  3.000
 CS5  H182  C18  N3    112.33  3.000
 CS5  H181  C18  N3    108.61  3.000
 CS5  H182  C18  C16   110.55  3.000
 CS5  H181  C18  C16   108.55  3.000
 CS5  N3    C18  C16   110.48  3.000
 CS5  HN3   N3   C19   108.87  3.000
 CS5  HN3   N3   C18   109.05  3.000
 CS5  C19   N3   C18   112.73  3.000
 CS5  H192  C19  H191  105.57  3.000
 CS5  H192  C19  C20   108.87  3.000
 CS5  H191  C19  C20   108.66  3.000
 CS5  H192  C19  N3    113.06  3.000
 CS5  H191  C19  N3    108.04  3.000
 CS5  C20   C19  N3    112.33  3.000
 CS5  C31   C20  C27   119.20  3.000
 CS5  C27   C20  C19   120.00  3.000
 CS5  C31   C20  C19   120.79  3.000
 CS5  C26   C21  C22   119.62  3.000
 CS5  C22   C21  C17   119.88  3.000
 CS5  C26   C21  C17   120.44  3.000
 CS5  H22   C22  C23   120.06  3.000
 CS5  H22   C22  C21   120.90  3.000
 CS5  C23   C22  C21   119.05  3.000
 CS5  F2    C23  C24   118.22  3.000
 CS5  F2    C23  C22   118.89  3.000
 CS5  C24   C23  C22   122.89  3.000
 CS5  H24   C24  C25   121.74  3.000
 CS5  H24   C24  C23   121.72  3.000
 CS5  C25   C24  C23   116.54  3.000
 CS5  F1    C25  C26   118.81  3.000
 CS5  C26   C25  C24   122.88  3.000
 CS5  F1    C25  C24   118.32  3.000
 CS5  H26   C26  C25   119.97  3.000
 CS5  H26   C26  C21   121.01  3.000
 CS5  C25   C26  C21   119.02  3.000
 CS5  H27   C27  C28   120.07  3.000
 CS5  H27   C27  C20   120.02  3.000
 CS5  C28   C27  C20   119.92  3.000
 CS5  H28   C28  C29   119.00  3.000
 CS5  H28   C28  C27   119.81  3.000
 CS5  C29   C28  C27   121.19  3.000
 CS5  H29   C29  C30   121.76  3.000
 CS5  H29   C29  C28   119.22  3.000
 CS5  C30   C29  C28   119.02  3.000
 CS5  O4    C30  C31   115.94  3.000
 CS5  C31   C30  C29   119.85  3.000
 CS5  O4    C30  C29   124.21  3.000
 CS5  H31   C31  C30   119.27  3.000
 CS5  H31   C31  C20   119.89  3.000
 CS5  C30   C31  C20   120.83  3.000
 CS5  C32   O4   C30   118.54  3.000
 CS5  H323  C32  H322  108.70  3.000
 CS5  H323  C32  H321  108.69  3.000
 CS5  H322  C32  H321  108.69  3.000
 CS5  H323  C32  O4    106.57  3.000
 CS5  H322  C32  O4    111.98  3.000
 CS5  H321  C32  O4    112.10  3.000
 CS5  H333  C33  H332  108.19  3.000
 CS5  H333  C33  H331  107.22  3.000
 CS5  H332  C33  H331  107.40  3.000
 CS5  H333  C33  C2    111.50  3.000
 CS5  H332  C33  C2    111.61  3.000
 CS5  H331  C33  C2    110.73  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
 CS5  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 CS5  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 CS5  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 CS5  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 CS5  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 CS5  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 CS5  CONST_07  C29   C30  C31  C20     0.00   0.0  0
 CS5  CONST_08  C29   C28  C27  C20     0.00   0.0  0
 CS5  CONST_09  C24   C25  C26  C21     0.00   0.0  0
 CS5  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 CS5  CONST_11  C25   C26  C21  C22     0.00   0.0  0
 CS5  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 CS5  CONST_13  C26   C21  C22  C23     0.00   0.0  0
 CS5  CONST_14  C26   C25  C24  C23     0.00   0.0  0
 CS5  CONST_15  C30   C31  C20  C27     0.00   0.0  0
 CS5  CONST_16  C30   C29  C28  C27     0.00   0.0  0
 CS5  CONST_17  C31   C20  C27  C28     0.00   0.0  0
 CS5  CONST_18  C31   C30  C29  C28     0.00   0.0  0
 CS5  CONST_19  C7    C6   C1   C2    180.00   0.0  0
 CS5  CONST_20  C14   C4   C3   C2    180.00   0.0  0
 CS5  CONST_21  C33   C2   C3   C4    180.00   0.0  0
 CS5  CONST_22  C7    C6   C5   C4    180.00   0.0  0
 CS5  CONST_23  C33   C2   C1   C6    180.00   0.0  0
 CS5  CONST_24  C14   C4   C5   C6    180.00   0.0  0
 CS5  CONST_25  C25   C26  C21  C17   180.00   0.0  0
 CS5  CONST_26  C23   C22  C21  C17   180.00   0.0  0
 CS5  CONST_27  C30   C31  C20  C19   180.00   0.0  0
 CS5  CONST_28  C28   C27  C20  C19   180.00   0.0  0
 CS5  CONST_29  O4    C30  C31  C20   180.00   0.0  0
 CS5  CONST_30  F1    C25  C26  C21   180.00   0.0  0
 CS5  CONST_31  F2    C23  C22  C21   180.00   0.0  0
 CS5  CONST_32  F1    C25  C24  C23   180.00   0.0  0
 CS5  CONST_33  F2    C23  C24  C25   180.00   0.0  0
 CS5  CONST_34  O4    C30  C29  C28   180.00   0.0  0
 CS5  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 CS5  CONST_36  H3    C3   C2   C1    180.00   0.0  0
 CS5  CONST_37  H1    C1   C2   C3    180.00   0.0  0
 CS5  CONST_38  H28   C28  C27  C20   180.00   0.0  0
 CS5  CONST_39  H26   C26  C21  C22   180.00   0.0  0
 CS5  CONST_40  H24   C24  C23  C22   180.00   0.0  0
 CS5  CONST_41  H22   C22  C23  C24   180.00   0.0  0
 CS5  CONST_42  H31   C31  C20  C27   180.00   0.0  0
 CS5  CONST_43  H29   C29  C28  C27   180.00   0.0  0
 CS5  CONST_44  H27   C27  C28  C29   180.00   0.0  0
 CS5  CONST_45  C15   N2   C14  C4    180.00   0.0  0
 CS5  CONST_46  C8    N1   C7   C6    180.00   0.0  0
 CS5  CONST_47  C11   N1   C7   C6      0.00   0.0  0
 CS5  CONST_48  HN2   N2   C14  C4      0.00   0.0  0
 CS5  CONST_49  C8    N1   C7   O1      0.00   0.0  0
 CS5  CONST_50  C11   N1   C7   O1    180.00   0.0  0
 CS5  CONST_51  C15   N2   C14  O2      0.00   0.0  0
 CS5  Var_01    N1    C7   C6   C1    -80.15  30.0  2
 CS5  Var_02    N2    C14  C4   C3     26.36  30.0  2
 CS5  Var_03    C26   C21  C17  C15    94.12  30.0  2
 CS5  Var_04    C31   C20  C19  N3     34.03  30.0  2
 CS5  Var_05    H331  C33  C2   C1     80.72  30.0  2
 CS5  Var_06    C20   C19  N3   C18  -179.55  30.0  3
 CS5  Var_07    H321  C32  O4   C30   -61.89  30.0  3
 CS5  Var_08    C9    C8   N1   C7     84.44  30.0  3
 CS5  Var_09    C12   C11  N1   C7    103.52  30.0  3
 CS5  Var_10    C10   C9   C8   N1    177.74  30.0  3
 CS5  Var_11    C13   C12  C11  N1    176.18  30.0  3
 CS5  Var_12    C19   N3   C18  C16   178.69  30.0  3
 CS5  Var_13    H101  C10  C9   C8    -60.83  30.0  3
 CS5  Var_14    H131  C13  C12  C11   -59.48  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
 CS5  chir_01  C15  N2  C17  C16  negativ
 CS5  chir_02  C16  O3  C15  C18  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
 CS5  plan-1  C1   0.020
 CS5  plan-1  C2   0.020
 CS5  plan-1  C3   0.020
 CS5  plan-1  C4   0.020
 CS5  plan-1  C5   0.020
 CS5  plan-1  C6   0.020
 CS5  plan-1  C7   0.020
 CS5  plan-1  C14  0.020
 CS5  plan-1  C33  0.020
 CS5  plan-1  H1   0.020
 CS5  plan-1  H3   0.020
 CS5  plan-1  H5   0.020
 CS5  plan-2  C19  0.020
 CS5  plan-2  C20  0.020
 CS5  plan-2  C27  0.020
 CS5  plan-2  C28  0.020
 CS5  plan-2  C29  0.020
 CS5  plan-2  C30  0.020
 CS5  plan-2  C31  0.020
 CS5  plan-2  O4   0.020
 CS5  plan-2  H27  0.020
 CS5  plan-2  H28  0.020
 CS5  plan-2  H29  0.020
 CS5  plan-2  H31  0.020
 CS5  plan-3  C17  0.020
 CS5  plan-3  C21  0.020
 CS5  plan-3  C22  0.020
 CS5  plan-3  C23  0.020
 CS5  plan-3  C24  0.020
 CS5  plan-3  C25  0.020
 CS5  plan-3  C26  0.020
 CS5  plan-3  F2   0.020
 CS5  plan-3  F1   0.020
 CS5  plan-3  H22  0.020
 CS5  plan-3  H24  0.020
 CS5  plan-3  H26  0.020
 CS5  plan-4  C6   0.020
 CS5  plan-4  C7   0.020
 CS5  plan-4  N1   0.020
 CS5  plan-4  O1   0.020
 CS5  plan-4  C8   0.020
 CS5  plan-4  C11  0.020
 CS5  plan-5  C4   0.020
 CS5  plan-5  C14  0.020
 CS5  plan-5  N2   0.020
 CS5  plan-5  O2   0.020
 CS5  plan-5  C15  0.020
 CS5  plan-5  HN2  0.020

