# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 19:13:17 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-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]3C[C@H](CCN3)OCC
#
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
 SC7  SC7  N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  83  40  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SC7
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
 SC7  F1    F  F     0  -0.313   0.6018  -5.3104   0.8423
 SC7  F2    F  F     0  -0.312  -1.5118  -3.3651  -2.8418
 SC7  C1    C  CR16  0  -0.315  -3.9750   1.3672  -1.5022
 SC7  C2    C  CR6   0  -0.029  -3.9565   0.5004  -0.4165
 SC7  C3    C  CR16  0  -0.326  -2.7457   0.0391   0.0788
 SC7  C4    C  CR6   0   0.004  -1.5485   0.4690  -0.4826
 SC7  C5    C  CR16  0  -0.363  -1.5874   1.3422  -1.5672
 SC7  C6    C  CR6   0   0.139  -2.7915   1.7980  -2.0918
 SC7  N1    N  NT    0  -0.444  -6.0741   0.8344   0.7471
 SC7  O1    O  O     0  -0.490  -5.4660  -1.2364   0.0758
 SC7  C8    C  CH2   0  -0.301  -5.7223   2.2036   1.0937
 SC7  C9    C  CH2   0  -0.303  -7.3313   0.3359   1.2860
 SC7  C10   C  CH2   0  -0.431  -7.2057  -0.2272   2.6972
 SC7  C11   C  CH3   0  -0.667  -8.5544  -0.6869   3.2324
 SC7  C12   C  CH2   0  -0.435  -6.4487   3.2617   0.2732
 SC7  C13   C  CH3   0  -0.666  -6.0352   4.6631   0.6993
 SC7  C14   C  CH3   0  -0.722  -2.8122   2.7584  -3.2440
 SC7  N2    N  NH1   0  -0.674   0.8681   0.3163  -0.4740
 SC7  C16   C  CH1   0  -0.066   2.1715  -0.2196  -0.1505
 SC7  C17   C  CH1   0   0.032   3.1759   0.9411  -0.1305
 SC7  O3    O  OH1   0  -0.664   3.0978   1.7071  -1.3152
 SC7  C19   C  CR6   0   0.172   1.5216  -2.4298  -1.1274
 SC7  C20   C  CR16  0  -0.462   1.5657  -3.4189  -0.1486
 SC7  C21   C  CR6   0   0.558   0.5598  -4.3607  -0.1040
 SC7  C22   C  CR16  0  -0.576  -0.4976  -4.3731  -0.9944
 SC7  C23   C  CR6   0   0.561  -0.5053  -3.3830  -1.9564
 SC7  C24   C  CR16  0  -0.481   0.4778  -2.4176  -2.0469
 SC7  C25   C  CH1   0  -0.158   4.6120   0.4985   0.1569
 SC7  C26   C  CH2   0  -0.444   5.5399   1.7014   0.3612
 SC7  C27   C  CH1   0   0.090   6.9597   1.2326   0.6418
 SC7  C28   C  CH2   0  -0.476   6.9744   0.2569   1.8143
 SC7  C29   C  CH2   0  -0.317   5.9839  -0.8817   1.5703
 SC7  N3    N  NH1   0  -0.575   4.6353  -0.4285   1.2746
 SC7  O4    O  O2    0  -0.500   7.7559   2.3760   0.8688
 SC7  C30   C  CH2   0  -0.151   9.1433   2.1702   0.7161
 SC7  C31   C  CH3   0  -0.687   9.8586   3.4899   0.9036
 SC7  H1    H  HCR6  0   0.259  -4.9215   1.7038  -1.9084
 SC7  H3    H  HCR6  0   0.257  -2.7274  -0.6523   0.9105
 SC7  H5    H  HCR6  0   0.243  -0.6792   1.6972  -2.0392
 SC7  H81   H  HCH2  0   0.251  -5.9472   2.3500   2.1548
 SC7  H82   H  HCH2  0   0.261  -4.6452   2.3354   0.9967
 SC7  H91   H  HCH2  0   0.244  -8.0447   1.1631   1.2809
 SC7  H92   H  HCH2  0   0.249  -7.7338  -0.4240   0.6156
 SC7  H101  H  HCH2  0   0.231  -6.5031  -1.0632   2.6931
 SC7  H102  H  HCH2  0   0.222  -6.7855   0.5339   3.3604
 SC7  H111  H  HCH3  0   0.234  -8.4641  -1.0839   4.2434
 SC7  H112  H  HCH3  0   0.221  -9.2715   0.1352   3.2633
 SC7  H113  H  HCH3  0   0.222  -8.9793  -1.4726   2.6054
 SC7  H121  H  HCH2  0   0.226  -6.2322   3.1189  -0.7878
 SC7  H122  H  HCH2  0   0.230  -7.5297   3.1466   0.3853
 SC7  H131  H  HCH3  0   0.236  -6.5598   5.4224   0.1202
 SC7  H132  H  HCH3  0   0.224  -6.2566   4.8384   1.7532
 SC7  H133  H  HCH3  0   0.223  -4.9645   4.8175   0.5555
 SC7  H141  H  HCH3  0   0.254  -2.8171   3.7896  -2.8856
 SC7  H142  H  HCH3  0   0.249  -1.9365   2.6404  -3.8809
 SC7  H143  H  HCH3  0   0.249  -3.7004   2.6263  -3.8605
 SC7  HN2   H  HNH1  0   0.399   0.8405   0.9285  -1.2722
 SC7  H16   H  HCH1  0   0.267   2.1261  -0.6436   0.8512
 SC7  H17   H  HCH1  0   0.242   2.8554   1.6170   0.6708
 SC7  HO3   H  HOH1  0   0.450   3.5501   1.2399  -2.0259
 SC7  H181  H  HCH2  0   0.249   2.6593  -0.9394  -2.1431
 SC7  H182  H  HCH2  0   0.274   3.5208  -1.7482  -0.8349
 SC7  H20   H  HCR6  0   0.268   2.3673  -3.4412   0.5791
 SC7  H22   H  HCR6  0   0.298  -1.2766  -5.1217  -0.9419
 SC7  H24   H  HCR6  0   0.274   0.4231  -1.6629  -2.8208
 SC7  H25   H  HCH1  0   0.231   4.9762  -0.0585  -0.7188
 SC7  H261  H  HCH2  0   0.239   5.5293   2.3482  -0.5189
 SC7  H262  H  HCH2  0   0.220   5.1752   2.2939   1.2085
 SC7  H27   H  HCH1  0   0.190   7.3273   0.7023  -0.2525
 SC7  H281  H  HCH2  0   0.235   7.9742  -0.1568   1.9709
 SC7  H282  H  HCH2  0   0.220   6.6973   0.7900   2.7302
 SC7  H291  H  HCH2  0   0.222   6.3280  -1.4949   0.7310
 SC7  H292  H  HCH2  0   0.242   5.9488  -1.5403   2.4394
 SC7  HN3   H  HNH1  0   0.340   4.2612   0.0360   2.0964
 SC7  H301  H  HCH2  0   0.198   9.5228   1.4393   1.4410
 SC7  H302  H  HCH2  0   0.196   9.3584   1.7638  -0.2821
 SC7  H311  H  HCH3  0   0.229  10.9317   3.3507   0.7736
 SC7  H312  H  HCH3  0   0.226   9.5262   4.2298   0.1744
 SC7  H313  H  HCH3  0   0.227   9.6928   3.8942   1.9028
 SC7  C18   C  CH2   0  -0.542   2.5532  -1.3416  -1.1319
 SC7  C15   C  C     0   0.572  -0.2780  -0.0657   0.1154
 SC7  C7    C  C     0   0.513  -5.2300  -0.0384   0.1635
 SC7  O2    O  O     0  -0.474  -0.3137  -0.8047   1.0875

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
 SC7  F1   C21   single    1.341  0.020  1.341
 SC7  F2   C23   single    1.341  0.020  1.341
 SC7  C1   C2    aromatic  1.389  0.020  1.389
 SC7  C1   C6    aromatic  1.391  0.020  1.391
 SC7  C1   H1    single    0.930  0.020  1.080
 SC7  C2   C7    single    1.500  0.020  1.500
 SC7  C2   C3    aromatic  1.387  0.020  1.387
 SC7  C3   C4    aromatic  1.390  0.020  1.390
 SC7  C3   H3    single    0.930  0.020  1.080
 SC7  C4   C15   single    1.503  0.020  1.503
 SC7  C4   C5    aromatic  1.393  0.020  1.393
 SC7  C5   C6    aromatic  1.390  0.020  1.390
 SC7  C5   H5    single    0.930  0.020  1.080
 SC7  C6   C14   single    1.500  0.020  1.500
 SC7  C7   N1    single    1.347  0.020  1.347
 SC7  C7   O1    double    1.224  0.020  1.224
 SC7  N1   C9    single    1.456  0.020  1.456
 SC7  N1   C8    single    1.456  0.020  1.456
 SC7  C8   C12   single    1.523  0.020  1.523
 SC7  C8   H81   single    0.970  0.020  1.090
 SC7  C8   H82   single    0.970  0.020  1.090
 SC7  C9   C10   single    1.525  0.020  1.525
 SC7  C9   H91   single    0.970  0.020  1.090
 SC7  C9   H92   single    0.970  0.020  1.090
 SC7  C10  C11   single    1.522  0.020  1.522
 SC7  C10  H101  single    0.970  0.020  1.090
 SC7  C10  H102  single    0.970  0.020  1.090
 SC7  C11  H111  single    0.970  0.020  1.090
 SC7  C11  H112  single    0.970  0.020  1.090
 SC7  C11  H113  single    0.970  0.020  1.090
 SC7  C12  C13   single    1.522  0.020  1.522
 SC7  C12  H121  single    0.970  0.020  1.090
 SC7  C12  H122  single    0.970  0.020  1.090
 SC7  C13  H131  single    0.970  0.020  1.090
 SC7  C13  H132  single    0.970  0.020  1.090
 SC7  C13  H133  single    0.970  0.020  1.090
 SC7  C14  H141  single    0.970  0.020  1.090
 SC7  C14  H142  single    0.970  0.020  1.090
 SC7  C14  H143  single    0.970  0.020  1.090
 SC7  C15  O2    double    1.222  0.020  1.222
 SC7  C15  N2    single    1.344  0.020  1.344
 SC7  N2   C16   single    1.446  0.020  1.446
 SC7  N2   HN2   single    0.860  0.020  1.020
 SC7  C16  C18   single    1.539  0.020  1.539
 SC7  C16  C17   single    1.535  0.020  1.535
 SC7  C16  H16   single    0.970  0.020  1.090
 SC7  C17  O3    single    1.413  0.020  1.413
 SC7  C17  C25   single    1.530  0.020  1.530
 SC7  C17  H17   single    0.970  0.020  1.090
 SC7  O3   HO3   single    0.850  0.020  0.980
 SC7  C18  C19   single    1.499  0.020  1.499
 SC7  C18  H181  single    0.970  0.020  1.090
 SC7  C18  H182  single    0.970  0.020  1.090
 SC7  C19  C24   aromatic  1.391  0.020  1.391
 SC7  C19  C20   aromatic  1.392  0.020  1.392
 SC7  C20  C21   aromatic  1.379  0.020  1.379
 SC7  C20  H20   single    0.930  0.020  1.080
 SC7  C21  C22   aromatic  1.382  0.020  1.382
 SC7  C22  C23   aromatic  1.381  0.020  1.381
 SC7  C22  H22   single    0.930  0.020  1.080
 SC7  C23  C24   aromatic  1.381  0.020  1.381
 SC7  C24  H24   single    0.930  0.020  1.080
 SC7  C25  C26   single    1.533  0.020  1.533
 SC7  C25  N3    single    1.452  0.020  1.452
 SC7  C25  H25   single    0.970  0.020  1.090
 SC7  C26  C27   single    1.521  0.020  1.521
 SC7  C26  H261  single    0.970  0.020  1.090
 SC7  C26  H262  single    0.970  0.020  1.090
 SC7  C27  O4    single    1.412  0.020  1.412
 SC7  C27  C28   single    1.525  0.020  1.525
 SC7  C27  H27   single    0.970  0.020  1.090
 SC7  C28  C29   single    1.529  0.020  1.529
 SC7  C28  H281  single    0.970  0.020  1.090
 SC7  C28  H282  single    0.970  0.020  1.090
 SC7  C29  N3    single    1.453  0.020  1.453
 SC7  C29  H291  single    0.970  0.020  1.090
 SC7  C29  H292  single    0.970  0.020  1.090
 SC7  N3   HN3   single    0.890  0.020  1.040
 SC7  O4   C30   single    1.411  0.020  1.411
 SC7  C30  C31   single    1.513  0.020  1.513
 SC7  C30  H301  single    0.970  0.020  1.090
 SC7  C30  H302  single    0.970  0.020  1.090
 SC7  C31  H311  single    0.970  0.020  1.090
 SC7  C31  H312  single    0.970  0.020  1.090
 SC7  C31  H313  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
 SC7  H1    C1   C6    119.22  3.000
 SC7  H1    C1   C2    119.89  3.000
 SC7  C6    C1   C2    120.88  3.000
 SC7  C7    C2   C3    118.93  3.000
 SC7  C3    C2   C1    119.87  3.000
 SC7  C7    C2   C1    121.01  3.000
 SC7  H3    C3   C4    119.57  3.000
 SC7  H3    C3   C2    120.13  3.000
 SC7  C4    C3   C2    120.30  3.000
 SC7  C15   C4   C5    123.82  3.000
 SC7  C5    C4   C3    118.96  3.000
 SC7  C15   C4   C3    117.22  3.000
 SC7  H5    C5   C6    117.02  3.000
 SC7  H5    C5   C4    121.41  3.000
 SC7  C6    C5   C4    121.57  3.000
 SC7  C14   C6   C5    120.77  3.000
 SC7  C14   C6   C1    120.81  3.000
 SC7  C5    C6   C1    118.40  3.000
 SC7  C9    N1   C8    116.27  3.000
 SC7  C8    N1   C7    124.14  3.000
 SC7  C9    N1   C7    118.66  3.000
 SC7  H82   C8   H81   105.86  3.000
 SC7  H82   C8   C12   109.84  3.000
 SC7  H81   C8   C12   109.35  3.000
 SC7  H82   C8   N1    109.36  3.000
 SC7  H81   C8   N1    107.88  3.000
 SC7  C12   C8   N1    114.20  3.000
 SC7  H92   C9   H91   106.48  3.000
 SC7  H92   C9   C10   110.01  3.000
 SC7  H91   C9   C10   109.74  3.000
 SC7  H92   C9   N1    109.26  3.000
 SC7  H91   C9   N1    107.64  3.000
 SC7  C10   C9   N1    113.45  3.000
 SC7  H102  C10  H101  106.74  3.000
 SC7  H102  C10  C11   109.72  3.000
 SC7  H101  C10  C11   109.89  3.000
 SC7  H102  C10  C9    109.63  3.000
 SC7  H101  C10  C9    109.41  3.000
 SC7  C11   C10  C9    111.34  3.000
 SC7  H113  C11  H112  107.63  3.000
 SC7  H113  C11  H111  107.64  3.000
 SC7  H112  C11  H111  107.61  3.000
 SC7  H113  C11  C10   111.13  3.000
 SC7  H112  C11  C10   111.38  3.000
 SC7  H111  C11  C10   111.27  3.000
 SC7  H122  C12  H121  106.38  3.000
 SC7  H122  C12  C13   109.69  3.000
 SC7  H121  C12  C13   109.79  3.000
 SC7  H122  C12  C8    110.08  3.000
 SC7  H121  C12  C8    109.75  3.000
 SC7  C13   C12  C8    111.05  3.000
 SC7  H133  C13  H132  107.68  3.000
 SC7  H133  C13  H131  107.68  3.000
 SC7  H132  C13  H131  107.68  3.000
 SC7  H133  C13  C12   111.10  3.000
 SC7  H132  C13  C12   111.30  3.000
 SC7  H131  C13  C12   111.23  3.000
 SC7  H143  C14  H142  108.15  3.000
 SC7  H143  C14  H141  107.26  3.000
 SC7  H142  C14  H141  107.33  3.000
 SC7  H143  C14  C6    111.62  3.000
 SC7  H142  C14  C6    111.64  3.000
 SC7  H141  C14  C6    110.65  3.000
 SC7  HN2   N2   C16   115.31  3.000
 SC7  HN2   N2   C15   119.82  3.000
 SC7  C16   N2   C15   124.42  3.000
 SC7  H16   C16  C18   108.25  3.000
 SC7  H16   C16  C17   108.05  3.000
 SC7  C18   C16  C17   113.42  3.000
 SC7  H16   C16  N2    108.21  3.000
 SC7  C17   C16  N2    108.21  3.000
 SC7  C18   C16  N2    110.56  3.000
 SC7  H17   C17  C25   108.39  3.000
 SC7  H17   C17  O3    105.22  3.000
 SC7  C25   C17  O3    111.49  3.000
 SC7  H17   C17  C16   106.52  3.000
 SC7  C25   C17  C16   113.44  3.000
 SC7  O3    C17  C16   111.27  3.000
 SC7  HO3   O3   C17   109.25  3.000
 SC7  C24   C19  C20   119.65  3.000
 SC7  C20   C19  C18   119.73  3.000
 SC7  C24   C19  C18   120.52  3.000
 SC7  H20   C20  C21   120.28  3.000
 SC7  H20   C20  C19   120.70  3.000
 SC7  C21   C20  C19   119.01  3.000
 SC7  C22   C21  C20   122.91  3.000
 SC7  C22   C21  F1    118.16  3.000
 SC7  C20   C21  F1    118.92  3.000
 SC7  H22   C22  C23   121.74  3.000
 SC7  H22   C22  C21   121.73  3.000
 SC7  C23   C22  C21   116.53  3.000
 SC7  C24   C23  C22   122.89  3.000
 SC7  C24   C23  F2    118.81  3.000
 SC7  C22   C23  F2    118.29  3.000
 SC7  H24   C24  C23   119.89  3.000
 SC7  H24   C24  C19   121.11  3.000
 SC7  C23   C24  C19   119.00  3.000
 SC7  H25   C25  N3    106.51  3.000
 SC7  H25   C25  C26   107.64  3.000
 SC7  N3    C25  C26   112.87  3.000
 SC7  H25   C25  C17   107.92  3.000
 SC7  N3    C25  C17   110.14  3.000
 SC7  C26   C25  C17   111.48  3.000
 SC7  H262  C26  H261  107.42  3.000
 SC7  H262  C26  C27   109.54  3.000
 SC7  H261  C26  C27   109.89  3.000
 SC7  H262  C26  C25   109.00  3.000
 SC7  H261  C26  C25   110.58  3.000
 SC7  C27   C26  C25   110.35  3.000
 SC7  H27   C27  O4    109.39  3.000
 SC7  H27   C27  C28   108.21  3.000
 SC7  O4    C27  C28   112.89  3.000
 SC7  H27   C27  C26   108.04  3.000
 SC7  C28   C27  C26   110.36  3.000
 SC7  O4    C27  C26   107.85  3.000
 SC7  H282  C28  H281  107.20  3.000
 SC7  H282  C28  C29   109.39  3.000
 SC7  H281  C28  C29   109.48  3.000
 SC7  H282  C28  C27   109.21  3.000
 SC7  H281  C28  C27   111.16  3.000
 SC7  C29   C28  C27   110.33  3.000
 SC7  H292  C29  H291  106.42  3.000
 SC7  H292  C29  N3    108.69  3.000
 SC7  H291  C29  N3    108.09  3.000
 SC7  H292  C29  C28   110.08  3.000
 SC7  H291  C29  C28   109.62  3.000
 SC7  N3    C29  C28   113.67  3.000
 SC7  HN3   N3   C29   108.66  3.000
 SC7  HN3   N3   C25   108.96  3.000
 SC7  C29   N3   C25   111.75  3.000
 SC7  C30   O4   C27   114.78  3.000
 SC7  H302  C30  H301  106.62  3.000
 SC7  H302  C30  C31   110.04  3.000
 SC7  H301  C30  C31   109.61  3.000
 SC7  H302  C30  O4    110.17  3.000
 SC7  H301  C30  O4    111.46  3.000
 SC7  C31   C30  O4    108.92  3.000
 SC7  H313  C31  H312  108.34  3.000
 SC7  H313  C31  H311  107.84  3.000
 SC7  H312  C31  H311  107.87  3.000
 SC7  H313  C31  C30   111.42  3.000
 SC7  H312  C31  C30   111.39  3.000
 SC7  H311  C31  C30   109.84  3.000
 SC7  H182  C18  H181  107.62  3.000
 SC7  H182  C18  C19   109.82  3.000
 SC7  H181  C18  C19   109.66  3.000
 SC7  H182  C18  C16   108.55  3.000
 SC7  H181  C18  C16   110.22  3.000
 SC7  C19   C18  C16   110.90  3.000
 SC7  N2    C15  O2    123.07  3.000
 SC7  N2    C15  C4    116.45  3.000
 SC7  O2    C15  C4    120.48  3.000
 SC7  O1    C7   N1    122.97  3.000
 SC7  O1    C7   C2    119.19  3.000
 SC7  N1    C7   C2    117.83  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
 SC7  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SC7  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 SC7  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 SC7  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 SC7  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 SC7  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 SC7  CONST_07  C22   C23  C24  C19     0.00   0.0  0
 SC7  CONST_08  C22   C21  C20  C19     0.00   0.0  0
 SC7  CONST_09  C23   C24  C19  C20     0.00   0.0  0
 SC7  CONST_10  C23   C22  C21  C20     0.00   0.0  0
 SC7  CONST_11  C24   C19  C20  C21     0.00   0.0  0
 SC7  CONST_12  C24   C23  C22  C21     0.00   0.0  0
 SC7  CONST_13  C19   C20  C21  F1    180.00   0.0  0
 SC7  CONST_14  C23   C22  C21  F1    180.00   0.0  0
 SC7  CONST_15  C21   C22  C23  F2    180.00   0.0  0
 SC7  CONST_16  C19   C24  C23  F2    180.00   0.0  0
 SC7  CONST_17  C14   C6   C1   C2    180.00   0.0  0
 SC7  CONST_18  C15   C4   C3   C2    180.00   0.0  0
 SC7  CONST_19  C7    C2   C3   C4    180.00   0.0  0
 SC7  CONST_20  C14   C6   C5   C4    180.00   0.0  0
 SC7  CONST_21  C7    C2   C1   C6    180.00   0.0  0
 SC7  CONST_22  C15   C4   C5   C6    180.00   0.0  0
 SC7  CONST_23  C23   C24  C19  C18   180.00   0.0  0
 SC7  CONST_24  C21   C20  C19  C18   180.00   0.0  0
 SC7  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 SC7  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 SC7  CONST_27  H1    C1   C2   C3    180.00   0.0  0
 SC7  CONST_28  H24   C24  C19  C20   180.00   0.0  0
 SC7  CONST_29  H22   C22  C21  C20   180.00   0.0  0
 SC7  CONST_30  H20   C20  C21  C22   180.00   0.0  0
 SC7  CONST_31  C9    N1   C7   C2    180.00   0.0  0
 SC7  CONST_32  C8    N1   C7   C2      0.00   0.0  0
 SC7  CONST_33  C16   N2   C15  C4    180.00   0.0  0
 SC7  CONST_34  HN2   N2   C15  C4      0.00   0.0  0
 SC7  CONST_35  C9    N1   C7   O1      0.00   0.0  0
 SC7  CONST_36  C8    N1   C7   O1    180.00   0.0  0
 SC7  CONST_37  C16   N2   C15  O2      0.00   0.0  0
 SC7  Var_01    C28   C29  N3   C25    54.75  30.0  1
 SC7  Var_02    N3    C29  C28  C27   -54.04  30.0  1
 SC7  Var_03    N1    C7   C2   C1    -65.49  30.0  2
 SC7  Var_04    O2    C15  C4   C3     -2.79  30.0  2
 SC7  Var_05    C24   C19  C18  C16    93.41  30.0  2
 SC7  Var_06    H141  C14  C6   C1     87.79  30.0  2
 SC7  Var_07    C31   C30  O4   C27   176.53  30.0  3
 SC7  Var_08    C10   C9   N1   C7     84.24  30.0  3
 SC7  Var_09    C12   C8   N1   C7    112.21  30.0  3
 SC7  Var_10    C11   C10  C9   N1    177.91  30.0  3
 SC7  Var_11    C13   C12  C8   N1    179.64  30.0  3
 SC7  Var_12    H131  C13  C12  C8   -179.49  30.0  3
 SC7  Var_13    H111  C11  C10  C9   -179.67  30.0  3
 SC7  Var_14    H311  C31  C30  O4   -179.15  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
 SC7  chir_01  C16  N2  C18  C17  negativ
 SC7  chir_02  C17  O3  C16  C25  negativ
 SC7  chir_03  C25  N3  C26  C17  positiv
 SC7  chir_04  C27  O4  C28  C26  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
 SC7  plan-1  C1   0.020
 SC7  plan-1  C2   0.020
 SC7  plan-1  C3   0.020
 SC7  plan-1  C4   0.020
 SC7  plan-1  C5   0.020
 SC7  plan-1  C6   0.020
 SC7  plan-1  C14  0.020
 SC7  plan-1  H1   0.020
 SC7  plan-1  H3   0.020
 SC7  plan-1  H5   0.020
 SC7  plan-1  C15  0.020
 SC7  plan-1  C7   0.020
 SC7  plan-2  F1   0.020
 SC7  plan-2  F2   0.020
 SC7  plan-2  C19  0.020
 SC7  plan-2  C20  0.020
 SC7  plan-2  C21  0.020
 SC7  plan-2  C22  0.020
 SC7  plan-2  C23  0.020
 SC7  plan-2  C24  0.020
 SC7  plan-2  H20  0.020
 SC7  plan-2  H22  0.020
 SC7  plan-2  H24  0.020
 SC7  plan-2  C18  0.020
 SC7  plan-3  C4   0.020
 SC7  plan-3  N2   0.020
 SC7  plan-3  C16  0.020
 SC7  plan-3  HN2  0.020
 SC7  plan-3  C15  0.020
 SC7  plan-3  O2   0.020
 SC7  plan-4  C2   0.020
 SC7  plan-4  N1   0.020
 SC7  plan-4  O1   0.020
 SC7  plan-4  C8   0.020
 SC7  plan-4  C9   0.020
 SC7  plan-4  C7   0.020

