# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:42:00 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-octahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(CCCCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)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
 7DL  7DL  'methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-octahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]carbamate'  ligand  72  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7DL
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
 7DL  C16  C   C     0   0.581    2.5017   0.9503   0.7192
 7DL  C15  C   C1    0  -0.396    3.9090   0.9459   0.2523
 7DL  C19  C   CH1   0  -0.127    0.3815   2.1600   0.6092
 7DL  C20  C   CR5   0   0.474   -0.5374   1.0993   0.0811
 7DL  C21  C   CH2   0  -0.468   -0.1004   3.5387   0.1267
 7DL  C22  C   CR6   0  -0.009   -3.7347  -0.4112  -0.1997
 7DL  C23  C   CR16  0  -0.277   -4.0739  -1.7459  -0.0029
 7DL  C24  C   CR16  0  -0.328   -5.3853  -2.1656   0.1484
 7DL  C34  C   CH2   0  -0.431   -2.2361   4.9513   0.0087
 7DL  C27  C   CR6   0   0.137   -4.7585   0.5451  -0.2717
 7DL  C33  C   CH2   0  -0.461   -1.4086   3.9490   0.8030
 7DL  C3   C   CR16  0  -0.263    8.2545  -1.2723   0.0665
 7DL  C4   C   CR16  0  -0.224    8.9334  -0.1099  -0.2529
 7DL  C5   C   CR6   0  -0.015    8.2300   1.0845  -0.2896
 7DL  C6   C   CR16  0  -0.277    6.8788   1.1335   0.0000
 7DL  C7   C   CR6   0   0.137    6.1839  -0.0281   0.3365
 7DL  C8   C   CR6   0   0.307    6.9017  -1.2271   0.3602
 7DL  N9   N   NR5   0  -0.409    6.2456  -2.4402   0.6761
 7DL  C10  C   CR15  0   0.152    6.5332  -3.3422   1.6208
 7DL  N11  N   N     0  -0.324    5.6814  -4.3248   1.5137
 7DL  N12  N   N     0  -0.117    4.8797  -4.0076   0.4937
 7DL  N13  N   N     0  -0.077    5.2025  -2.8904  -0.0190
 7DL  C14  C   C1    0  -0.226    4.7655   0.0240   0.6919
 7DL  O17  O   O     0  -0.479    2.0577   0.1391   1.5191
 7DL  N18  N   NH1   0  -0.693    1.7438   1.9299   0.1871
 7DL  C25  C   CR6   0   0.391   -6.4063  -1.2165   0.1029
 7DL  C26  C   CR16  0  -0.405   -6.0714   0.1204  -0.1138
 7DL  N28  N   NR15  0  -0.611   -0.2994   0.3959  -1.0464
 7DL  C29  C   CR5   0   0.131   -1.4328  -0.3158  -1.3151
 7DL  C30  C   CR5   0   0.126   -2.3298  -0.0130  -0.3323
 7DL  N31  N   N     0  -0.446   -1.7370   0.8583   0.5396
 7DL  C32  C   CH2   0  -0.539   -4.5156   2.0073  -0.5575
 7DL  C35  C   CH2   0  -0.431   -3.5809   5.2830   0.6680
 7DL  C36  C   CH2   0  -0.439   -4.7864   4.4271   0.2689
 7DL  C37  C   CH2   0  -0.435   -4.7829   2.9304   0.6380
 7DL  N38  N   NH1   0  -0.771   -7.7642  -1.5020   0.2476
 7DL  C39  C   C     0   0.747   -8.3542  -2.7012   0.4880
 7DL  O40  O   O2    0  -0.477   -9.6742  -2.5381   0.5678
 7DL  O41  O   O     0  -0.492   -7.7917  -3.7651   0.6142
 7DL  C42  C   CH3   0  -0.418  -10.4546  -3.7048   0.8145
 7DL  H48  H   H     0   0.283    4.2115   1.7112  -0.4543
 7DL  H50  H   HCH1  0   0.275    0.3302   2.1352   1.7020
 7DL  H51  H   HCH2  0   0.252    0.6793   4.2772   0.3341
 7DL  H52  H   HCH2  0   0.237   -0.2227   3.5098  -0.9609
 7DL  H53  H   HCR6  0   0.250   -3.2859  -2.4871   0.0464
 7DL  H54  H   HCR6  0   0.278   -5.5916  -3.2115   0.3025
 7DL  H62  H   HCH2  0   0.220   -1.6581   5.8720  -0.1155
 7DL  H61  H   HCH2  0   0.213   -2.4057   4.5705  -1.0044
 7DL  H60  H   HCH2  0   0.267   -2.0072   3.0586   0.9838
 7DL  H59  H   HCH2  0   0.224   -1.1844   4.3674   1.7892
 7DL  H43  H   HCR6  0   0.303    8.7826  -2.2164   0.0722
 7DL  H44  H   HCR6  0   0.299    9.9902  -0.1412  -0.4749
 7DL  H45  H   HCR6  0   0.294    6.3629   2.0838   0.0002
 7DL  H46  H   HCR5  0   0.337    7.3290  -3.2393   2.3395
 7DL  H47  H   H     0   0.274    4.3946  -0.7340   1.3728
 7DL  H49  H   HNH1  0   0.414    2.1708   2.6023  -0.4309
 7DL  H55  H   HCR6  0   0.261   -6.8665   0.8568  -0.1768
 7DL  H56  H   HNR5  0   0.422    0.5437   0.4060  -1.6011
 7DL  H58  H   HCH2  0   0.249   -3.5027   2.1658  -0.9286
 7DL  H57  H   HCH2  0   0.244   -5.1859   2.3053  -1.3699
 7DL  H64  H   HCH2  0   0.212   -3.4644   5.2600   1.7571
 7DL  H63  H   HCH2  0   0.223   -3.8409   6.3169   0.4254
 7DL  H65  H   HCH2  0   0.227   -5.6627   4.8896   0.7302
 7DL  H66  H   HCH2  0   0.216   -4.9438   4.5299  -0.8102
 7DL  H68  H   HCH2  0   0.233   -5.7604   2.6709   1.0526
 7DL  H67  H   HCH2  0   0.232   -4.0605   2.7236   1.4310
 7DL  H69  H   HNH1  0   0.416   -8.3847  -0.7092   0.1773
 7DL  H70  H   HCH3  0   0.239  -10.3415  -4.4385   0.0169
 7DL  H71  H   HCH3  0   0.239  -10.1979  -4.1657   1.7680
 7DL  H72  H   HCH3  0   0.253  -11.4863  -3.3675   0.8469
 7DL  CL2  CL  CL    0  -0.103   -1.5684  -1.3245  -2.6770
 7DL  CL1  CL  CL    0  -0.101    9.0602   2.5450  -0.6872

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
 7DL  N11  C10  aromatic  1.305  0.020  1.305
 7DL  N11  N12  aromatic  1.336  0.020  1.336
 7DL  C10  N9   aromatic  1.337  0.020  1.337
 7DL  N12  N13  aromatic  1.271  0.020  1.271
 7DL  N9   N13  aromatic  1.332  0.020  1.332
 7DL  N9   C8   single    1.415  0.020  1.415
 7DL  C3   C8   aromatic  1.385  0.020  1.385
 7DL  C3   C4   aromatic  1.383  0.020  1.383
 7DL  CL2  C29  single    1.700  0.020  1.700
 7DL  C8   C7   aromatic  1.398  0.020  1.398
 7DL  N28  C29  aromatic  1.365  0.020  1.365
 7DL  N28  C20  aromatic  1.350  0.020  1.350
 7DL  C21  C33  single    1.529  0.020  1.529
 7DL  C21  C19  single    1.538  0.020  1.538
 7DL  C4   C5   aromatic  1.387  0.020  1.387
 7DL  C7   C14  single    1.463  0.020  1.463
 7DL  C7   C6   aromatic  1.395  0.020  1.395
 7DL  C33  C34  single    1.523  0.020  1.523
 7DL  C14  C15  double    1.333  0.020  1.333
 7DL  C29  C30  aromatic  1.365  0.020  1.365
 7DL  N18  C19  single    1.445  0.020  1.445
 7DL  N18  C16  single    1.348  0.020  1.348
 7DL  C5   C6   aromatic  1.383  0.020  1.383
 7DL  C5   CL1  single    1.726  0.020  1.726
 7DL  C19  C20  single    1.499  0.020  1.499
 7DL  C20  N31  aromatic  1.307  0.020  1.307
 7DL  C36  C37  single    1.542  0.020  1.542
 7DL  C36  C35  single    1.531  0.020  1.531
 7DL  C15  C16  single    1.483  0.020  1.483
 7DL  C37  C32  single    1.534  0.020  1.534
 7DL  C30  N31  aromatic  1.368  0.020  1.368
 7DL  C30  C22  aromatic  1.466  0.020  1.466
 7DL  C34  C35  single    1.534  0.020  1.534
 7DL  C16  O17  double    1.223  0.020  1.223
 7DL  C22  C23  single    1.391  0.020  1.391
 7DL  C22  C27  aromatic  1.403  0.020  1.403
 7DL  C23  C24  aromatic  1.385  0.020  1.385
 7DL  C32  C27  single    1.510  0.020  1.510
 7DL  C27  C26  single    1.389  0.020  1.389
 7DL  C24  C25  aromatic  1.395  0.020  1.395
 7DL  C26  C25  aromatic  1.395  0.020  1.395
 7DL  C25  N38  single    1.395  0.020  1.395
 7DL  O41  C39  double    1.210  0.020  1.210
 7DL  N38  C39  single    1.358  0.020  1.358
 7DL  C39  O40  single    1.332  0.020  1.332
 7DL  O40  C42  single    1.425  0.020  1.425
 7DL  C15  H48  single    0.930  0.020  1.080
 7DL  C19  H50  single    0.970  0.020  1.090
 7DL  C21  H51  single    0.970  0.020  1.090
 7DL  C21  H52  single    0.970  0.020  1.090
 7DL  C23  H53  single    0.930  0.020  1.080
 7DL  C24  H54  single    0.930  0.020  1.080
 7DL  C34  H62  single    0.970  0.020  1.090
 7DL  C34  H61  single    0.970  0.020  1.090
 7DL  C33  H60  single    0.970  0.020  1.090
 7DL  C33  H59  single    0.970  0.020  1.090
 7DL  C3   H43  single    0.930  0.020  1.080
 7DL  C4   H44  single    0.930  0.020  1.080
 7DL  C6   H45  single    0.930  0.020  1.080
 7DL  C10  H46  single    0.930  0.020  1.080
 7DL  C14  H47  single    0.930  0.020  1.080
 7DL  N18  H49  single    0.860  0.020  1.020
 7DL  C26  H55  single    0.930  0.020  1.080
 7DL  N28  H56  single    0.860  0.020  1.020
 7DL  C32  H58  single    0.970  0.020  1.090
 7DL  C32  H57  single    0.970  0.020  1.090
 7DL  C35  H64  single    0.970  0.020  1.090
 7DL  C35  H63  single    0.970  0.020  1.090
 7DL  C36  H65  single    0.970  0.020  1.090
 7DL  C36  H66  single    0.970  0.020  1.090
 7DL  C37  H68  single    0.970  0.020  1.090
 7DL  C37  H67  single    0.970  0.020  1.090
 7DL  N38  H69  single    0.860  0.020  1.020
 7DL  C42  H70  single    0.970  0.020  1.090
 7DL  C42  H71  single    0.970  0.020  1.090
 7DL  C42  H72  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
 7DL  N18  C16  O17  122.43  3.000
 7DL  O17  C16  C15  123.28  3.000
 7DL  N18  C16  C15  114.30  3.000
 7DL  H48  C15  C14  121.58  3.000
 7DL  H48  C15  C16  117.89  3.000
 7DL  C14  C15  C16  120.53  3.000
 7DL  H50  C19  N18  109.42  3.000
 7DL  H50  C19  C21  108.59  3.000
 7DL  N18  C19  C21  110.27  3.000
 7DL  H50  C19  C20  107.88  3.000
 7DL  N18  C19  C20  111.24  3.000
 7DL  C21  C19  C20  109.37  3.000
 7DL  N31  C20  N28  111.03  3.000
 7DL  N31  C20  C19  124.71  3.000
 7DL  N28  C20  C19  123.69  3.000
 7DL  H52  C21  H51  106.61  3.000
 7DL  H52  C21  C33  110.54  3.000
 7DL  H51  C21  C33  110.18  3.000
 7DL  H52  C21  C19  108.85  3.000
 7DL  H51  C21  C19  108.81  3.000
 7DL  C33  C21  C19  111.70  3.000
 7DL  C30  C22  C27  120.63  3.000
 7DL  C27  C22  C23  118.91  3.000
 7DL  C30  C22  C23  120.46  3.000
 7DL  H53  C23  C24  118.46  3.000
 7DL  H53  C23  C22  119.06  3.000
 7DL  C24  C23  C22  122.48  3.000
 7DL  H54  C24  C25  121.68  3.000
 7DL  H54  C24  C23  119.41  3.000
 7DL  C25  C24  C23  118.90  3.000
 7DL  H61  C34  H62  105.62  3.000
 7DL  H61  C34  C35  109.69  3.000
 7DL  H62  C34  C35  109.26  3.000
 7DL  H61  C34  C33  109.73  3.000
 7DL  H62  C34  C33  109.02  3.000
 7DL  C35  C34  C33  113.23  3.000
 7DL  C32  C27  C26  118.02  3.000
 7DL  C26  C27  C22  118.40  3.000
 7DL  C32  C27  C22  123.55  3.000
 7DL  H59  C33  H60  106.00  3.000
 7DL  H59  C33  C34  109.24  3.000
 7DL  H60  C33  C34  109.04  3.000
 7DL  H59  C33  C21  109.02  3.000
 7DL  H60  C33  C21  108.95  3.000
 7DL  C34  C33  C21  114.26  3.000
 7DL  H43  C3   C8   120.27  3.000
 7DL  H43  C3   C4   119.67  3.000
 7DL  C8   C3   C4   120.05  3.000
 7DL  H44  C4   C5   121.05  3.000
 7DL  H44  C4   C3   120.20  3.000
 7DL  C5   C4   C3   118.74  3.000
 7DL  C6   C5   C4   121.38  3.000
 7DL  C6   C5   CL1  119.22  3.000
 7DL  C4   C5   CL1  119.39  3.000
 7DL  H45  C6   C7   119.62  3.000
 7DL  H45  C6   C5   119.83  3.000
 7DL  C7   C6   C5   120.52  3.000
 7DL  C14  C7   C8   121.62  3.000
 7DL  C14  C7   C6   120.79  3.000
 7DL  C8   C7   C6   117.56  3.000
 7DL  N9   C8   C7   120.08  3.000
 7DL  C7   C8   C3   121.74  3.000
 7DL  N9   C8   C3   118.18  3.000
 7DL  N13  N9   C10  108.00  3.000
 7DL  N13  N9   C8   122.44  3.000
 7DL  C10  N9   C8   129.51  3.000
 7DL  H46  C10  N11  127.51  3.000
 7DL  H46  C10  N9   124.45  3.000
 7DL  N11  C10  N9   108.03  3.000
 7DL  N12  N11  C10  106.00  3.000
 7DL  N13  N12  N11  111.37  3.000
 7DL  N12  N13  N9   106.59  3.000
 7DL  H47  C14  C7   117.34  3.000
 7DL  H47  C14  C15  118.08  3.000
 7DL  C7   C14  C15  124.57  3.000
 7DL  H49  N18  C19  118.19  3.000
 7DL  H49  N18  C16  119.24  3.000
 7DL  C19  N18  C16  122.04  3.000
 7DL  N38  C25  C26  116.48  3.000
 7DL  N38  C25  C24  124.74  3.000
 7DL  C26  C25  C24  118.77  3.000
 7DL  H55  C26  C25  118.89  3.000
 7DL  H55  C26  C27  118.58  3.000
 7DL  C25  C26  C27  122.52  3.000
 7DL  H56  N28  C29  126.20  3.000
 7DL  H56  N28  C20  126.95  3.000
 7DL  C29  N28  C20  106.84  3.000
 7DL  C30  C29  N28  106.76  3.000
 7DL  C30  C29  CL2  131.00  3.000
 7DL  N28  C29  CL2  122.23  3.000
 7DL  N31  C30  C29  108.39  3.000
 7DL  N31  C30  C22  122.05  3.000
 7DL  C29  C30  C22  129.40  3.000
 7DL  C30  N31  C20  106.97  3.000
 7DL  H57  C32  H58  106.07  3.000
 7DL  H57  C32  C37  107.93  3.000
 7DL  H58  C32  C37  109.86  3.000
 7DL  H57  C32  C27  107.80  3.000
 7DL  H58  C32  C27  110.78  3.000
 7DL  C37  C32  C27  114.03  3.000
 7DL  H63  C35  H64  105.41  3.000
 7DL  H63  C35  C36  106.47  3.000
 7DL  H64  C35  C36  109.34  3.000
 7DL  H63  C35  C34  108.52  3.000
 7DL  H64  C35  C34  109.24  3.000
 7DL  C36  C35  C34  117.21  3.000
 7DL  H66  C36  H65  105.12  3.000
 7DL  H66  C36  C37  109.10  3.000
 7DL  H65  C36  C37  108.15  3.000
 7DL  H66  C36  C35  108.51  3.000
 7DL  H65  C36  C35  106.54  3.000
 7DL  C37  C36  C35  118.58  3.000
 7DL  H67  C37  H68  105.73  3.000
 7DL  H67  C37  C36  111.04  3.000
 7DL  H68  C37  C36  108.62  3.000
 7DL  H67  C37  C32  109.67  3.000
 7DL  H68  C37  C32  107.98  3.000
 7DL  C36  C37  C32  113.46  3.000
 7DL  H69  N38  C39  116.04  3.000
 7DL  H69  N38  C25  115.49  3.000
 7DL  C39  N38  C25  128.46  3.000
 7DL  O41  C39  O40  124.19  3.000
 7DL  O40  C39  N38  109.45  3.000
 7DL  O41  C39  N38  126.36  3.000
 7DL  C42  O40  C39  116.91  3.000
 7DL  H72  C42  H71  109.21  3.000
 7DL  H72  C42  H70  109.24  3.000
 7DL  H71  C42  H70  109.35  3.000
 7DL  H72  C42  O40  105.73  3.000
 7DL  H71  C42  O40  111.63  3.000
 7DL  H70  C42  O40  111.58  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
 7DL  CONST_01  C30  C29  N28  C20     0.00   0.0  0
 7DL  CONST_02  C29  C30  N31  C20     0.00   0.0  0
 7DL  CONST_03  C22  C30  N31  C20   180.00   0.0  0
 7DL  CONST_04  N28  C29  C30  C22   180.00   0.0  0
 7DL  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 7DL  CONST_06  C25  C26  C27  C22     0.00   0.0  0
 7DL  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 7DL  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 7DL  CONST_11  C30  C22  C23  C24   180.00   0.0  0
 7DL  CONST_12  C27  C22  C23  C24     0.00   0.0  0
 7DL  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 7DL  CONST_18  C6   C7   C8   C3      0.00   0.0  0
 7DL  CONST_19  C6   C5   C4   C3      0.00   0.0  0
 7DL  CONST_20  N9   C8   C3   C4    180.00   0.0  0
 7DL  CONST_21  C7   C8   C3   C4      0.00   0.0  0
 7DL  CONST_22  C7   C6   C5   C4      0.00   0.0  0
 7DL  CONST_23  C8   C3   C4   C5      0.00   0.0  0
 7DL  CONST_24  C8   C7   C6   C5      0.00   0.0  0
 7DL  CONST_25  N9   C8   C7   C6    180.00   0.0  0
 7DL  CONST_28  N11  C10  N9   C8    180.00   0.0  0
 7DL  CONST_29  N12  N13  N9   C8    180.00   0.0  0
 7DL  CONST_30  N12  N11  C10  N9      0.00   0.0  0
 7DL  CONST_31  N11  N12  N13  N9      0.00   0.0  0
 7DL  CONST_32  N13  N12  N11  C10     0.00   0.0  0
 7DL  CONST_33  N12  N13  N9   C10     0.00   0.0  0
 7DL  CONST_34  N13  N9   C10  N11     0.00   0.0  0
 7DL  CONST_35  C30  C22  C27  C26   180.00   0.0  0
 7DL  CONST_36  N31  C30  C29  N28     0.00   0.0  0
 7DL  CONST_37  C30  N31  C20  N28     0.00   0.0  0
 7DL  CONST_38  N31  C20  N28  C29     0.00   0.0  0
 7DL  CONST_39  CL2  C29  N28  C20   180.00   0.0  0
 7DL  CONST_40  CL2  C29  C30  C22     0.00   0.0  0
 7DL  CONST_41  N38  C25  C24  C23   180.00   0.0  0
 7DL  CONST_42  N38  C25  C26  C27   180.00   0.0  0
 7DL  CONST_43  C3   C4   C5   CL1   180.00   0.0  0
 7DL  CONST_44  C7   C6   C5   CL1   180.00   0.0  0
 7DL  CONST_45  N31  C30  C29  CL2   180.00   0.0  0
 7DL  CONST_46  C14  C7   C8   C3    180.00   0.0  0
 7DL  CONST_47  C14  C7   C6   C5    180.00   0.0  0
 7DL  CONST_48  C14  C7   C8   N9      0.00   0.0  0
 7DL  CONST_49  H56  N28  C20  C19     0.00   0.0  0
 7DL  CONST_50  H54  C24  C23  C22   180.00   0.0  0
 7DL  CONST_51  H55  C26  C27  C22   180.00   0.0  0
 7DL  CONST_52  H53  C23  C22  C27   180.00   0.0  0
 7DL  CONST_53  H45  C6   C5   C4    180.00   0.0  0
 7DL  CONST_54  H43  C3   C4   C5    180.00   0.0  0
 7DL  CONST_55  H44  C4   C5   C6    180.00   0.0  0
 7DL  CONST_56  H46  C10  N9   C8      0.00   0.0  0
 7DL  CONST_57  C39  N38  C25  C24     0.00   0.0  0
 7DL  CONST_58  C39  N38  C25  C26   180.00   0.0  0
 7DL  CONST_59  H69  N38  C25  C24   180.00   0.0  0
 7DL  CONST_60  C19  N18  C16  C15   180.00   0.0  0
 7DL  CONST_61  O17  C16  N18  C19     0.00   0.0  0
 7DL  CONST_62  O41  C39  N38  C25     0.00   0.0  0
 7DL  CONST_63  O40  C39  N38  C25   180.00   0.0  0
 7DL  CONST_64  H49  N18  C16  C15     0.00   0.0  0
 7DL  Var_01    C34  C33  C21  C19  -155.64  30.0  1
 7DL  Var_02    C35  C34  C33  C21   176.57  30.0  1
 7DL  Var_03    C37  C32  C27  C22  -110.97  30.0  1
 7DL  Var_04    C37  C36  C35  C34    65.19  30.0  1
 7DL  Var_05    C36  C37  C32  C27  -169.32  30.0  1
 7DL  Var_06    C36  C35  C34  C33   -91.09  30.0  1
 7DL  Var_07    C35  C36  C37  C32  -105.25  30.0  1
 7DL  Var_08    C8   C7   C14  C15  -154.22  30.0  1
 7DL  Var_09    C7   C14  C15  C16  -177.19   0.0  2
 7DL  Var_10    N18  C16  C15  C14  -179.50  30.0  2
 7DL  Var_11    H70  C42  O40  C39   -61.52  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
 7DL  chir_01  C19  C21  N18  C20  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
 7DL  plan-1  C19  0.020
 7DL  plan-1  C20  0.020
 7DL  plan-1  C22  0.020
 7DL  plan-1  N28  0.020
 7DL  plan-1  C29  0.020
 7DL  plan-1  C30  0.020
 7DL  plan-1  N31  0.020
 7DL  plan-1  H56  0.020
 7DL  plan-1  CL2  0.020
 7DL  plan-2  N38  0.020
 7DL  plan-2  C39  0.020
 7DL  plan-2  O40  0.020
 7DL  plan-2  O41  0.020
 7DL  plan-3  C22  0.020
 7DL  plan-3  C23  0.020
 7DL  plan-3  C24  0.020
 7DL  plan-3  C27  0.020
 7DL  plan-3  C25  0.020
 7DL  plan-3  C26  0.020
 7DL  plan-3  C30  0.020
 7DL  plan-3  C32  0.020
 7DL  plan-3  N38  0.020
 7DL  plan-3  H53  0.020
 7DL  plan-3  H54  0.020
 7DL  plan-3  H55  0.020
 7DL  plan-4  C8   0.020
 7DL  plan-4  N9   0.020
 7DL  plan-4  C10  0.020
 7DL  plan-4  N11  0.020
 7DL  plan-4  N12  0.020
 7DL  plan-4  N13  0.020
 7DL  plan-4  H46  0.020
 7DL  plan-5  C3   0.020
 7DL  plan-5  C4   0.020
 7DL  plan-5  C5   0.020
 7DL  plan-5  C6   0.020
 7DL  plan-5  C7   0.020
 7DL  plan-5  C8   0.020
 7DL  plan-5  N9   0.020
 7DL  plan-5  C14  0.020
 7DL  plan-5  H43  0.020
 7DL  plan-5  H44  0.020
 7DL  plan-5  H45  0.020
 7DL  plan-5  CL1  0.020
 7DL  plan-6  C16  0.020
 7DL  plan-6  C15  0.020
 7DL  plan-6  C19  0.020
 7DL  plan-6  O17  0.020
 7DL  plan-6  N18  0.020
 7DL  plan-6  H49  0.020
 7DL  plan-7  C25  0.020
 7DL  plan-7  N38  0.020
 7DL  plan-7  C39  0.020
 7DL  plan-7  H69  0.020
 7DL  plan-8  C16  0.020
 7DL  plan-8  C15  0.020
 7DL  plan-8  C7   0.020
 7DL  plan-8  C14  0.020
 7DL  plan-8  H48  0.020
 7DL  plan-8  H47  0.020

