# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 10:07:49 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
#
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
 4GR  4GR  'methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate'  ligand  66  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4GR
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
 4GR  C13  C   C     0   0.593    1.5410  -0.8167  -0.4388
 4GR  C18  C   CR6   0   0.297    5.3922   2.2097  -0.1529
 4GR  C17  C   CR6   0   0.131    4.0115   2.0728   0.0077
 4GR  C16  C   C1    0  -0.224    3.3057   0.8763  -0.4521
 4GR  C15  C   C1    0  -0.390    2.2009   0.3915   0.1139
 4GR  C19  C   CR16  0  -0.254    6.0621   3.3575   0.2353
 4GR  C20  C   CR16  0  -0.227    5.3607   4.4102   0.7964
 4GR  C21  C   CR6   0  -0.013    3.9913   4.2805   0.9725
 4GR  C22  C   CR16  0  -0.277    3.3181   3.1355   0.5855
 4GR  C24  C   CR16  0  -0.311    3.1170  -2.9753   1.4472
 4GR  C11  C   CR6   0   0.132    2.2190  -3.7671   0.7365
 4GR  C34  C   CR15  0   0.149    6.8793   1.1024  -1.8198
 4GR  C27  C   CR16  0  -0.244    4.0339  -4.4648  -0.6998
 4GR  C33  C   CR16  0  -0.304   -5.6883  -0.8766   1.1737
 4GR  CL1  CL  CL    0  -0.102    3.1025   5.5836   1.6753
 4GR  C3   C   CR5   0   0.507   -1.4260  -2.6240   0.4451
 4GR  N4   N   N     0  -0.428   -2.1698  -3.6233   0.8516
 4GR  C5   C   CR5   0  -0.058   -3.4290  -3.1346   0.8864
 4GR  C6   C   CR5   0   0.388   -3.4835  -1.8185   0.5021
 4GR  N7   N   NR15  0  -0.673   -2.1725  -1.5268   0.2219
 4GR  C8   C   CR6   0   0.054   -4.5630  -0.8540   0.3476
 4GR  C9   C   CH1   0  -0.181    0.0490  -2.6687   0.1887
 4GR  C10  C   CH2   0  -0.521    0.7504  -3.7349   1.0481
 4GR  N12  N   NH1   0  -0.675    0.6192  -1.3588   0.3945
 4GR  O14  O   O     0  -0.467    1.7979  -1.2660  -1.5423
 4GR  N23  N   NR5   0  -0.404    6.1433   1.1434  -0.7041
 4GR  C25  C   CR16  0  -0.221    4.4531  -2.9080   1.0772
 4GR  C26  C   CR16  0  -0.265    4.9149  -3.6488  -0.0015
 4GR  C28  C   CR16  0  -0.294    2.6963  -4.5173  -0.3349
 4GR  C29  C   CR16  0  -0.297   -4.5022   0.1334  -0.6354
 4GR  C30  C   CR16  0  -0.304   -5.5117   1.0675  -0.8021
 4GR  C31  C   CR6   0   0.367   -6.6353   1.0307   0.0246
 4GR  C32  C   CR16  0  -0.329   -6.7041   0.0436   1.0121
 4GR  N35  N   N     0  -0.324    7.4228  -0.0814  -1.9009
 4GR  N36  N   N     0  -0.117    7.0090  -0.7513  -0.8212
 4GR  N37  N   N     0  -0.069    6.2486  -0.0373  -0.0963
 4GR  N38  N   NH1   0  -0.768   -7.7111   1.9116  -0.0557
 4GR  C39  C   C     0   0.750   -7.8767   2.9670  -0.8961
 4GR  O40  O   O     0  -0.491   -7.0990   3.3314  -1.7482
 4GR  O41  O   O2    0  -0.476   -9.0427   3.5573  -0.6428
 4GR  C42  C   CH3   0  -0.417   -9.3766   4.6926  -1.4375
 4GR  H49  H   H     0   0.274    3.7137   0.3590  -1.3139
 4GR  H48  H   H     0   0.285    1.7842   0.8396   1.0100
 4GR  H50  H   HCR6  0   0.301    7.1345   3.4291   0.1112
 4GR  H51  H   HCR6  0   0.299    5.8773   5.3097   1.0994
 4GR  H52  H   HCR6  0   0.294    2.2444   3.0755   0.7014
 4GR  H62  H   HCR5  0   0.336    6.9766   1.9186  -2.5163
 4GR  H56  H   HCR6  0   0.249    4.3871  -5.0539  -1.5369
 4GR  H61  H   HCR6  0   0.253   -5.7714  -1.6049   1.9683
 4GR  H43  H   HNR5  0   0.422   -1.8153  -0.6244  -0.0556
 4GR  H44  H   HCH1  0   0.301    0.2035  -2.9196  -0.8643
 4GR  H45  H   HCH2  0   0.267    0.2889  -4.7016   0.8431
 4GR  H46  H   HCH2  0   0.259    0.5811  -3.5118   2.1044
 4GR  H47  H   HNH1  0   0.406    0.5577  -0.9826   1.3293
 4GR  H54  H   HCR6  0   0.244    5.1306  -2.2658   1.6240
 4GR  H55  H   HCR6  0   0.247    5.9538  -3.5862  -0.2974
 4GR  H57  H   HCR6  0   0.244    2.0101  -5.1414  -0.8960
 4GR  H58  H   HCR6  0   0.257   -3.6570   0.1784  -1.3113
 4GR  H59  H   HCR6  0   0.285   -5.4139   1.8049  -1.5812
 4GR  H60  H   HCR6  0   0.275   -7.5623   0.0041   1.6723
 4GR  H63  H   HNH1  0   0.419   -8.4591   1.7449   0.6014
 4GR  H64  H   HCH3  0   0.253  -10.3418   5.0326  -1.0746
 4GR  H66  H   HCH3  0   0.239   -8.6469   5.4933  -1.3203
 4GR  H65  H   HCH3  0   0.239   -9.4611   4.4323  -2.4923
 4GR  H53  H   HCR6  0   0.244    2.7691  -2.3976   2.2960
 4GR  CL2  CL  CL    0  -0.136   -4.7415  -4.1422   1.3320

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
 4GR  N35  C34  aromatic  1.305  0.020  1.305
 4GR  N35  N36  aromatic  1.336  0.020  1.336
 4GR  C34  N23  aromatic  1.337  0.020  1.337
 4GR  N36  N37  aromatic  1.270  0.020  1.270
 4GR  N23  N37  aromatic  1.332  0.020  1.332
 4GR  N23  C18  single    1.416  0.020  1.416
 4GR  C19  C18  aromatic  1.384  0.020  1.384
 4GR  C19  C20  aromatic  1.384  0.020  1.384
 4GR  C18  C17  aromatic  1.397  0.020  1.397
 4GR  CL2  C5   single    1.714  0.020  1.714
 4GR  C24  C25  aromatic  1.388  0.020  1.388
 4GR  C24  C11  aromatic  1.392  0.020  1.392
 4GR  N4   C5   aromatic  1.351  0.020  1.351
 4GR  N4   C3   aromatic  1.310  0.020  1.310
 4GR  C20  C21  aromatic  1.387  0.020  1.387
 4GR  C10  C11  single    1.502  0.020  1.502
 4GR  C10  C9   single    1.539  0.020  1.539
 4GR  C17  C16  single    1.463  0.020  1.463
 4GR  C17  C22  aromatic  1.394  0.020  1.394
 4GR  C25  C26  aromatic  1.388  0.020  1.388
 4GR  C16  C15  double    1.333  0.020  1.333
 4GR  C5   C6   aromatic  1.372  0.020  1.372
 4GR  C11  C28  aromatic  1.392  0.020  1.392
 4GR  N12  C9   single    1.443  0.020  1.443
 4GR  N12  C13  single    1.356  0.020  1.356
 4GR  C21  C22  aromatic  1.383  0.020  1.383
 4GR  C21  CL1  single    1.727  0.020  1.727
 4GR  C3   C9   single    1.498  0.020  1.498
 4GR  C3   N7   aromatic  1.346  0.020  1.346
 4GR  C15  C13  single    1.484  0.020  1.484
 4GR  C26  C27  aromatic  1.389  0.020  1.389
 4GR  C6   N7   aromatic  1.372  0.020  1.372
 4GR  C6   C8   single    1.456  0.020  1.456
 4GR  C13  O14  double    1.219  0.020  1.219
 4GR  C28  C27  aromatic  1.387  0.020  1.387
 4GR  C33  C8   aromatic  1.396  0.020  1.396
 4GR  C33  C32  aromatic  1.380  0.020  1.380
 4GR  C8   C29  aromatic  1.395  0.020  1.395
 4GR  C32  C31  aromatic  1.398  0.020  1.398
 4GR  C29  C30  aromatic  1.385  0.020  1.385
 4GR  C31  C30  aromatic  1.395  0.020  1.395
 4GR  C31  N38  single    1.393  0.020  1.393
 4GR  O40  C39  double    1.210  0.020  1.210
 4GR  N38  C39  single    1.359  0.020  1.359
 4GR  C39  O41  single    1.331  0.020  1.331
 4GR  O41  C42  single    1.425  0.020  1.425
 4GR  C16  H49  single    0.930  0.020  1.080
 4GR  C15  H48  single    0.930  0.020  1.080
 4GR  C19  H50  single    0.930  0.020  1.080
 4GR  C20  H51  single    0.930  0.020  1.080
 4GR  C22  H52  single    0.930  0.020  1.080
 4GR  C24  H53  single    0.930  0.020  1.080
 4GR  C34  H62  single    0.930  0.020  1.080
 4GR  C27  H56  single    0.930  0.020  1.080
 4GR  C33  H61  single    0.930  0.020  1.080
 4GR  N7   H43  single    0.860  0.020  1.020
 4GR  C9   H44  single    0.970  0.020  1.090
 4GR  C10  H45  single    0.970  0.020  1.090
 4GR  C10  H46  single    0.970  0.020  1.090
 4GR  N12  H47  single    0.890  0.020  1.040
 4GR  C25  H54  single    0.930  0.020  1.080
 4GR  C26  H55  single    0.930  0.020  1.080
 4GR  C28  H57  single    0.930  0.020  1.080
 4GR  C29  H58  single    0.930  0.020  1.080
 4GR  C30  H59  single    0.930  0.020  1.080
 4GR  C32  H60  single    0.930  0.020  1.080
 4GR  N38  H63  single    0.860  0.020  1.020
 4GR  C42  H64  single    0.970  0.020  1.090
 4GR  C42  H66  single    0.970  0.020  1.090
 4GR  C42  H65  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
 4GR  O14  C13  N12  123.53  3.000
 4GR  O14  C13  C15  122.94  3.000
 4GR  N12  C13  C15  113.53  3.000
 4GR  N23  C18  C19  118.47  3.000
 4GR  C19  C18  C17  121.83  3.000
 4GR  N23  C18  C17  119.69  3.000
 4GR  C22  C17  C16  120.90  3.000
 4GR  C22  C17  C18  117.68  3.000
 4GR  C16  C17  C18  121.39  3.000
 4GR  H49  C16  C15  118.41  3.000
 4GR  H49  C16  C17  117.27  3.000
 4GR  C15  C16  C17  124.32  3.000
 4GR  H48  C15  C16  121.25  3.000
 4GR  H48  C15  C13  118.24  3.000
 4GR  C16  C15  C13  120.46  3.000
 4GR  H50  C19  C20  119.90  3.000
 4GR  H50  C19  C18  120.15  3.000
 4GR  C20  C19  C18  119.94  3.000
 4GR  H51  C20  C21  120.95  3.000
 4GR  H51  C20  C19  120.31  3.000
 4GR  C21  C20  C19  118.74  3.000
 4GR  CL1  C21  C22  119.20  3.000
 4GR  CL1  C21  C20  119.30  3.000
 4GR  C22  C21  C20  121.49  3.000
 4GR  H52  C22  C21  119.94  3.000
 4GR  H52  C22  C17  119.72  3.000
 4GR  C21  C22  C17  120.31  3.000
 4GR  H53  C24  C25  119.46  3.000
 4GR  H53  C24  C11  119.72  3.000
 4GR  C25  C24  C11  120.82  3.000
 4GR  C28  C11  C10  120.43  3.000
 4GR  C28  C11  C24  118.56  3.000
 4GR  C10  C11  C24  120.84  3.000
 4GR  H62  C34  N35  127.54  3.000
 4GR  H62  C34  N23  124.46  3.000
 4GR  N35  C34  N23  107.99  3.000
 4GR  H56  C27  C28  119.82  3.000
 4GR  H56  C27  C26  120.09  3.000
 4GR  C28  C27  C26  120.09  3.000
 4GR  H61  C33  C32  118.60  3.000
 4GR  H61  C33  C8   120.52  3.000
 4GR  C32  C33  C8   120.87  3.000
 4GR  C9   C3   N7   122.83  3.000
 4GR  N7   C3   N4   111.00  3.000
 4GR  C9   C3   N4   126.11  3.000
 4GR  C5   N4   C3   105.14  3.000
 4GR  C6   C5   N4   112.13  3.000
 4GR  C6   C5   CL2  127.33  3.000
 4GR  N4   C5   CL2  120.52  3.000
 4GR  C8   C6   N7   123.10  3.000
 4GR  C8   C6   C5   133.99  3.000
 4GR  N7   C6   C5   102.90  3.000
 4GR  H43  N7   C6   125.75  3.000
 4GR  H43  N7   C3   125.33  3.000
 4GR  C6   N7   C3   108.84  3.000
 4GR  C29  C8   C6   120.77  3.000
 4GR  C29  C8   C33  117.63  3.000
 4GR  C6   C8   C33  121.61  3.000
 4GR  H44  C9   N12  106.85  3.000
 4GR  H44  C9   C10  108.33  3.000
 4GR  N12  C9   C10  111.66  3.000
 4GR  H44  C9   C3   108.11  3.000
 4GR  N12  C9   C3   109.73  3.000
 4GR  C10  C9   C3   111.96  3.000
 4GR  H46  C10  H45  107.28  3.000
 4GR  H46  C10  C9   109.14  3.000
 4GR  H45  C10  C9   108.44  3.000
 4GR  H46  C10  C11  110.88  3.000
 4GR  H45  C10  C11  110.84  3.000
 4GR  C9   C10  C11  110.17  3.000
 4GR  H47  N12  C9   116.50  3.000
 4GR  H47  N12  C13  117.49  3.000
 4GR  C9   N12  C13  122.94  3.000
 4GR  N37  N23  C34  108.06  3.000
 4GR  N37  N23  C18  122.12  3.000
 4GR  C34  N23  C18  129.78  3.000
 4GR  H54  C25  C26  120.09  3.000
 4GR  H54  C25  C24  119.79  3.000
 4GR  C26  C25  C24  120.11  3.000
 4GR  H55  C26  C25  120.08  3.000
 4GR  H55  C26  C27  120.36  3.000
 4GR  C25  C26  C27  119.56  3.000
 4GR  H57  C28  C27  119.73  3.000
 4GR  H57  C28  C11  119.44  3.000
 4GR  C27  C28  C11  120.83  3.000
 4GR  H58  C29  C30  117.74  3.000
 4GR  H58  C29  C8   120.21  3.000
 4GR  C30  C29  C8   122.03  3.000
 4GR  H59  C30  C31  121.31  3.000
 4GR  H59  C30  C29  118.84  3.000
 4GR  C31  C30  C29  119.85  3.000
 4GR  N38  C31  C32  116.70  3.000
 4GR  N38  C31  C30  124.83  3.000
 4GR  C32  C31  C30  118.47  3.000
 4GR  H60  C32  C31  119.68  3.000
 4GR  H60  C32  C33  119.16  3.000
 4GR  C31  C32  C33  121.15  3.000
 4GR  N36  N35  C34  105.99  3.000
 4GR  N37  N36  N35  111.39  3.000
 4GR  N36  N37  N23  106.57  3.000
 4GR  H63  N38  C39  116.13  3.000
 4GR  H63  N38  C31  115.49  3.000
 4GR  C39  N38  C31  128.38  3.000
 4GR  O41  C39  O40  124.30  3.000
 4GR  O41  C39  N38  109.47  3.000
 4GR  O40  C39  N38  126.23  3.000
 4GR  C42  O41  C39  116.89  3.000
 4GR  H65  C42  H66  109.37  3.000
 4GR  H65  C42  H64  109.23  3.000
 4GR  H66  C42  H64  109.23  3.000
 4GR  H65  C42  O41  111.56  3.000
 4GR  H66  C42  O41  111.62  3.000
 4GR  H64  C42  O41  105.73  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
 4GR  CONST_01  N35  C34  N23  C18   180.00   0.0  0
 4GR  CONST_02  N36  N37  N23  C18   180.00   0.0  0
 4GR  CONST_03  C21  C20  C19  C18     0.00   0.0  0
 4GR  CONST_04  C21  C22  C17  C18     0.00   0.0  0
 4GR  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 4GR  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 4GR  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 4GR  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 4GR  CONST_13  N23  C18  C19  C20   180.00   0.0  0
 4GR  CONST_14  N23  C18  C17  C22   180.00   0.0  0
 4GR  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 4GR  CONST_16  C27  C28  C11  C24     0.00   0.0  0
 4GR  CONST_17  C26  C25  C24  C11     0.00   0.0  0
 4GR  CONST_18  C26  C27  C28  C11     0.00   0.0  0
 4GR  CONST_19  N37  N36  N35  C34     0.00   0.0  0
 4GR  CONST_20  N36  N37  N23  C34     0.00   0.0  0
 4GR  CONST_23  C30  C29  C8   C33     0.00   0.0  0
 4GR  CONST_24  C30  C31  C32  C33     0.00   0.0  0
 4GR  CONST_25  C6   C5   N4   C3      0.00   0.0  0
 4GR  CONST_26  C5   C6   N7   C3      0.00   0.0  0
 4GR  CONST_27  C8   C6   N7   C3    180.00   0.0  0
 4GR  CONST_28  N7   C6   C5   N4      0.00   0.0  0
 4GR  CONST_29  C8   C6   C5   N4    180.00   0.0  0
 4GR  CONST_30  C6   N7   C3   N4      0.00   0.0  0
 4GR  CONST_31  N7   C3   N4   C5      0.00   0.0  0
 4GR  CONST_33  C32  C33  C8   C6    180.00   0.0  0
 4GR  CONST_34  C30  C29  C8   C6    180.00   0.0  0
 4GR  CONST_36  C31  C32  C33  C8      0.00   0.0  0
 4GR  CONST_37  C31  C30  C29  C8      0.00   0.0  0
 4GR  CONST_38  N36  N35  C34  N23     0.00   0.0  0
 4GR  CONST_39  N35  N36  N37  N23     0.00   0.0  0
 4GR  CONST_40  C28  C11  C24  C25     0.00   0.0  0
 4GR  CONST_41  C28  C27  C26  C25     0.00   0.0  0
 4GR  CONST_42  C32  C33  C8   C29     0.00   0.0  0
 4GR  CONST_43  C32  C31  C30  C29     0.00   0.0  0
 4GR  CONST_44  N37  N23  C34  N35     0.00   0.0  0
 4GR  CONST_45  CL1  C21  C22  C17   180.00   0.0  0
 4GR  CONST_46  N23  C18  C17  C16     0.00   0.0  0
 4GR  CONST_47  C19  C18  C17  C16   180.00   0.0  0
 4GR  CONST_48  C21  C22  C17  C16   180.00   0.0  0
 4GR  CONST_49  CL1  C21  C20  C19   180.00   0.0  0
 4GR  CONST_50  C10  C11  C28  C27   180.00   0.0  0
 4GR  CONST_51  N38  C31  C32  C33   180.00   0.0  0
 4GR  CONST_52  C3   N4   C5   CL2   180.00   0.0  0
 4GR  CONST_53  N7   C6   C5   CL2   180.00   0.0  0
 4GR  CONST_54  C8   C6   C5   CL2     0.00   0.0  0
 4GR  CONST_55  C9   C3   N4   C5    180.00   0.0  0
 4GR  CONST_56  C9   C3   N7   C6    180.00   0.0  0
 4GR  CONST_57  C25  C24  C11  C10   180.00   0.0  0
 4GR  CONST_58  N38  C31  C30  C29   180.00   0.0  0
 4GR  CONST_59  H62  C34  N23  C18     0.00   0.0  0
 4GR  CONST_60  H51  C20  C19  C18   180.00   0.0  0
 4GR  CONST_61  H52  C22  C17  C18   180.00   0.0  0
 4GR  CONST_62  H50  C19  C18  C17   180.00   0.0  0
 4GR  CONST_63  H55  C26  C25  C24   180.00   0.0  0
 4GR  CONST_64  H57  C28  C11  C24   180.00   0.0  0
 4GR  CONST_65  H54  C25  C24  C11   180.00   0.0  0
 4GR  CONST_66  H56  C27  C28  C11   180.00   0.0  0
 4GR  CONST_67  H58  C29  C8   C33   180.00   0.0  0
 4GR  CONST_68  H43  N7   C3   N4    180.00   0.0  0
 4GR  CONST_69  H61  C33  C8   C6      0.00   0.0  0
 4GR  CONST_70  H60  C32  C33  C8    180.00   0.0  0
 4GR  CONST_71  H59  C30  C29  C8    180.00   0.0  0
 4GR  CONST_72  H53  C24  C25  C26   180.00   0.0  0
 4GR  CONST_73  C39  N38  C31  C30     0.00   0.0  0
 4GR  CONST_74  C39  N38  C31  C32   180.00   0.0  0
 4GR  CONST_75  H63  N38  C31  C30   180.00   0.0  0
 4GR  CONST_76  O40  C39  N38  C31     0.00   0.0  0
 4GR  CONST_77  O41  C39  N38  C31   180.00   0.0  0
 4GR  CONST_78  C9   N12  C13  C15   180.00   0.0  0
 4GR  CONST_79  O14  C13  N12  C9      0.00   0.0  0
 4GR  CONST_80  H47  N12  C13  C15     0.00   0.0  0
 4GR  Var_01    C15  C16  C17  C18   149.96  30.0  2
 4GR  Var_02    C9   C10  C11  C24    90.59  30.0  1
 4GR  Var_03    C17  C16  C15  C13   178.92   0.0  2
 4GR  Var_04    N12  C13  C15  C16   166.29  30.0  2
 4GR  Var_05    H64  C42  O41  C39  -179.27  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
 4GR  chir_01  C9  C10  N12  C3  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
 4GR  plan-1  C3   0.020
 4GR  plan-1  N4   0.020
 4GR  plan-1  C5   0.020
 4GR  plan-1  C6   0.020
 4GR  plan-1  N7   0.020
 4GR  plan-1  C8   0.020
 4GR  plan-1  C9   0.020
 4GR  plan-1  H43  0.020
 4GR  plan-1  CL2  0.020
 4GR  plan-2  N38  0.020
 4GR  plan-2  C39  0.020
 4GR  plan-2  O40  0.020
 4GR  plan-2  O41  0.020
 4GR  plan-3  C18  0.020
 4GR  plan-3  C34  0.020
 4GR  plan-3  N23  0.020
 4GR  plan-3  N35  0.020
 4GR  plan-3  N36  0.020
 4GR  plan-3  N37  0.020
 4GR  plan-3  H62  0.020
 4GR  plan-4  C18  0.020
 4GR  plan-4  C17  0.020
 4GR  plan-4  C16  0.020
 4GR  plan-4  C19  0.020
 4GR  plan-4  C20  0.020
 4GR  plan-4  C21  0.020
 4GR  plan-4  C22  0.020
 4GR  plan-4  CL1  0.020
 4GR  plan-4  N23  0.020
 4GR  plan-4  H50  0.020
 4GR  plan-4  H51  0.020
 4GR  plan-4  H52  0.020
 4GR  plan-5  C24  0.020
 4GR  plan-5  C11  0.020
 4GR  plan-5  C27  0.020
 4GR  plan-5  C10  0.020
 4GR  plan-5  C25  0.020
 4GR  plan-5  C26  0.020
 4GR  plan-5  C28  0.020
 4GR  plan-5  H56  0.020
 4GR  plan-5  H54  0.020
 4GR  plan-5  H55  0.020
 4GR  plan-5  H57  0.020
 4GR  plan-5  H53  0.020
 4GR  plan-6  C33  0.020
 4GR  plan-6  C6   0.020
 4GR  plan-6  C8   0.020
 4GR  plan-6  C29  0.020
 4GR  plan-6  C30  0.020
 4GR  plan-6  C31  0.020
 4GR  plan-6  C32  0.020
 4GR  plan-6  N38  0.020
 4GR  plan-6  H61  0.020
 4GR  plan-6  H58  0.020
 4GR  plan-6  H59  0.020
 4GR  plan-6  H60  0.020
 4GR  plan-7  C13  0.020
 4GR  plan-7  C15  0.020
 4GR  plan-7  C9   0.020
 4GR  plan-7  N12  0.020
 4GR  plan-7  O14  0.020
 4GR  plan-7  H47  0.020
 4GR  plan-8  C31  0.020
 4GR  plan-8  N38  0.020
 4GR  plan-8  C39  0.020
 4GR  plan-8  H63  0.020
 4GR  plan-9  C13  0.020
 4GR  plan-9  C17  0.020
 4GR  plan-9  C16  0.020
 4GR  plan-9  C15  0.020
 4GR  plan-9  H49  0.020
 4GR  plan-9  H48  0.020

