# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 17:30:28 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[C@H](c7ccc(Cl)cc7)c2c1C
#
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
 RGW  RGW  ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide  ligand  74  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RGW
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
 RGW  C4   C   CR6   0   0.138  28.8684  15.8322   -3.9487
 RGW  C14  C   CH2   0  -0.410  31.2651  12.9761   -6.2701
 RGW  C5   C   CH1   0  -0.194  29.5151  15.1448   -2.7641
 RGW  C6   C   CH1   0  -0.215  31.7191  14.8812   -1.7130
 RGW  C11  C   CH2   0  -0.403  32.8617  11.6575   -7.6514
 RGW  C7   C   CH2   0  -0.600  33.0588  14.3375   -2.1830
 RGW  C8   C   C     0   0.538  32.8359  13.1647   -3.1237
 RGW  C10  C   CT    0  -0.095  32.7507  12.7338   -6.5630
 RGW  C12  C   CH1   0  -0.247  32.1416  12.1033   -8.9262
 RGW  C13  C   CH2   0  -0.418  32.7673  13.4032   -9.4374
 RGW  N1   N   NH1   0  -0.622  30.9364  15.4172   -2.8253
 RGW  N2   N   NH1   0  -0.635  33.5624  13.2079   -4.2500
 RGW  C3   C   CR16  0  -0.278  28.8231  17.2211   -4.0158
 RGW  N3   N   N     0  -0.340  32.9750  16.6359   -0.4266
 RGW  C1   C   CR6   0  -0.054  27.7757  17.0972   -6.1601
 RGW  C2   C   CR16  0  -0.199  28.2756  17.8616   -5.1145
 RGW  C15  C   CH1   0  -0.249  30.5389  13.4233   -7.5414
 RGW  C16  C   CH2   0  -0.414  30.6633  12.3409   -8.6147
 RGW  C17  C   CH2   0  -0.417  31.1632  14.7244   -8.0483
 RGW  C18  C   CH1   0  -0.242  32.6418  14.4881   -8.3659
 RGW  C19  C   CH2   0  -0.418  33.3625  14.0370   -7.0926
 RGW  O1   O   O     0  -0.490  32.0411  12.2744   -2.8567
 RGW  C20  C   CR5   0   0.514  31.8881  16.0296   -0.7804
 RGW  N4   N   N     0  -0.337  32.6231  17.7419    0.2833
 RGW  C21  C   CR5   0   0.399  31.3255  17.7972    0.3419
 RGW  C22  C   CH3   0  -0.763  30.5486  18.8759    0.9978
 RGW  N5   N   NR5   0  -0.583  30.8023  16.7156   -0.3173
 RGW  C23  C   CR5   0  -0.056  29.4687  16.3082   -0.4531
 RGW  C24  C   CR5   0   0.192  28.8913  15.5931   -1.4652
 RGW  C25  C   CR5   0   0.150  27.5323  15.2404   -1.1547
 RGW  C26  C   CH3   0  -0.750  26.6551  14.4366   -2.0620
 RGW  C27  C   CR5   0  -0.227  27.1234  15.7017    0.0605
 RGW  C28  C   CH3   0  -0.725  25.7915  15.5481    0.7194
 RGW  S1   S   S2    0   0.227  28.3847  16.5414    0.8704
 RGW  C29  C   CR16  0  -0.325  28.3654  15.0910   -5.0080
 RGW  C30  C   CR16  0  -0.191  27.8140  15.7149   -6.1193
 RGW  H2   H   HCH2  0   0.223  30.8076  12.0667   -5.8661
 RGW  H3   H   HCH1  0   0.254  29.3102  14.0638   -2.8493
 RGW  H4   H   HCH1  0   0.278  31.1836  14.0689   -1.2031
 RGW  H5   H   HCH2  0   0.223  32.4324  10.7168   -7.2876
 RGW  H6   H   HCH2  0   0.222  33.9169  11.4583   -7.8692
 RGW  H7   H   HCH2  0   0.297  33.6322  13.9889   -1.3210
 RGW  H8   H   HCH2  0   0.270  33.6451  15.1290   -2.6540
 RGW  H11  H   HCH1  0   0.223  32.2394  11.3234   -9.6873
 RGW  H12  H   HCH2  0   0.221  33.8203  13.2425   -9.6901
 RGW  H13  H   HCH2  0   0.222  32.2666  13.7221  -10.3571
 RGW  H14  H   HNH1  0   0.371  31.2939  15.1083   -3.7203
 RGW  H16  H   HNH1  0   0.404  34.2144  13.9674   -4.3586
 RGW  H17  H   HCR6  0   0.259  29.2168  17.8150   -3.2000
 RGW  H18  H   HCR6  0   0.280  28.2397  18.9417   -5.1573
 RGW  H19  H   HCH1  0   0.227  29.4826  13.5889   -7.3127
 RGW  H20  H   HCH2  0   0.221  30.1314  12.6485   -9.5213
 RGW  H21  H   HCH2  0   0.221  30.1927  11.4126   -8.2735
 RGW  H22  H   HCH2  0   0.220  31.0569  15.5098   -7.2915
 RGW  H23  H   HCH2  0   0.220  30.6333  15.0741   -8.9402
 RGW  H24  H   HCH1  0   0.223  33.0948  15.4169   -8.7255
 RGW  H25  H   HCH2  0   0.223  34.4314  13.8974   -7.2919
 RGW  H26  H   HCH2  0   0.220  33.2785  14.8239   -6.3354
 RGW  H27  H   HCH3  0   0.282  31.2179  19.7088    1.2014
 RGW  H28  H   HCH3  0   0.268  29.7382  19.2350    0.3639
 RGW  H29  H   HCH3  0   0.270  30.1188  18.5568    1.9479
 RGW  H30  H   HCH3  0   0.247  27.1615  13.5337   -2.4071
 RGW  H31  H   HCH3  0   0.262  25.7460  14.1215   -1.5538
 RGW  H32  H   HCH3  0   0.255  26.3605  14.9974   -2.9498
 RGW  H33  H   HCH3  0   0.258  25.6659  16.2463    1.5454
 RGW  H34  H   HCH3  0   0.259  24.9825  15.7297    0.0128
 RGW  H35  H   HCH3  0   0.261  25.6632  14.5412    1.1202
 RGW  H36  H   HCR6  0   0.266  28.3942  14.0084   -4.9724
 RGW  H37  H   HCR6  0   0.279  27.4200  15.1287   -6.9382
 RGW  CL1  CL  CL    0  -0.130  27.0877  17.8898   -7.5403
 RGW  C9   C   CH2   0  -0.268  33.4992  12.2378   -5.3209
 RGW  H1   H   HCH2  0   0.212  31.1514  13.7508   -5.5030
 RGW  H9   H   HCH2  0   0.250  33.0263  11.3310   -4.9419
 RGW  H10  H   HCH2  0   0.247  34.5234  11.9757   -5.6008

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
 RGW  C13  C12  single    1.531  0.020  1.531
 RGW  C13  C18  single    1.530  0.020  1.530
 RGW  C12  C16  single    1.529  0.020  1.529
 RGW  C12  C11  single    1.530  0.020  1.530
 RGW  C16  C15  single    1.529  0.020  1.529
 RGW  C18  C17  single    1.531  0.020  1.531
 RGW  C18  C19  single    1.531  0.020  1.531
 RGW  C17  C15  single    1.530  0.020  1.530
 RGW  C15  C14  single    1.531  0.020  1.531
 RGW  C11  C10  single    1.535  0.020  1.535
 RGW  C19  C10  single    1.534  0.020  1.534
 RGW  CL1  C1   single    1.734  0.020  1.734
 RGW  C10  C14  single    1.533  0.020  1.533
 RGW  C10  C9   single    1.533  0.020  1.533
 RGW  C30  C1   aromatic  1.383  0.020  1.383
 RGW  C30  C29  aromatic  1.389  0.020  1.389
 RGW  C1   C2   aromatic  1.388  0.020  1.388
 RGW  C9   N2   single    1.446  0.020  1.446
 RGW  C29  C4   aromatic  1.387  0.020  1.387
 RGW  N2   C8   single    1.341  0.020  1.341
 RGW  C2   C3   aromatic  1.385  0.020  1.385
 RGW  C4   C3   aromatic  1.391  0.020  1.391
 RGW  C4   C5   single    1.515  0.020  1.515
 RGW  C8   O1   double    1.223  0.020  1.223
 RGW  C8   C7   single    1.520  0.020  1.520
 RGW  N1   C5   single    1.448  0.020  1.448
 RGW  N1   C6   single    1.462  0.020  1.462
 RGW  C5   C24  single    1.509  0.020  1.509
 RGW  C7   C6   single    1.520  0.020  1.520
 RGW  C6   C20  single    1.489  0.020  1.489
 RGW  C26  C25  single    1.496  0.020  1.496
 RGW  C24  C25  aromatic  1.438  0.020  1.438
 RGW  C24  C23  aromatic  1.367  0.020  1.367
 RGW  C20  N3   aromatic  1.294  0.020  1.294
 RGW  C20  N5   aromatic  1.365  0.020  1.365
 RGW  C25  C27  aromatic  1.363  0.020  1.363
 RGW  N3   N4   aromatic  1.361  0.020  1.361
 RGW  N5   C23  aromatic  1.401  0.020  1.401
 RGW  N5   C21  aromatic  1.370  0.020  1.370
 RGW  C23  S1   aromatic  1.727  0.020  1.727
 RGW  N4   C21  aromatic  1.300  0.020  1.300
 RGW  C27  C28  single    1.494  0.020  1.494
 RGW  C27  S1   aromatic  1.718  0.020  1.718
 RGW  C21  C22  single    1.482  0.020  1.482
 RGW  C14  H1   single    0.970  0.020  1.090
 RGW  C14  H2   single    0.970  0.020  1.090
 RGW  C5   H3   single    0.970  0.020  1.090
 RGW  C6   H4   single    0.970  0.020  1.090
 RGW  C11  H5   single    0.970  0.020  1.090
 RGW  C11  H6   single    0.970  0.020  1.090
 RGW  C7   H7   single    0.970  0.020  1.090
 RGW  C7   H8   single    0.970  0.020  1.090
 RGW  C9   H9   single    0.970  0.020  1.090
 RGW  C9   H10  single    0.970  0.020  1.090
 RGW  C12  H11  single    0.970  0.020  1.090
 RGW  C13  H12  single    0.970  0.020  1.090
 RGW  C13  H13  single    0.970  0.020  1.090
 RGW  N1   H14  single    0.890  0.020  1.040
 RGW  N2   H16  single    0.860  0.020  1.020
 RGW  C3   H17  single    0.930  0.020  1.080
 RGW  C2   H18  single    0.930  0.020  1.080
 RGW  C15  H19  single    0.970  0.020  1.090
 RGW  C16  H20  single    0.970  0.020  1.090
 RGW  C16  H21  single    0.970  0.020  1.090
 RGW  C17  H22  single    0.970  0.020  1.090
 RGW  C17  H23  single    0.970  0.020  1.090
 RGW  C18  H24  single    0.970  0.020  1.090
 RGW  C19  H25  single    0.970  0.020  1.090
 RGW  C19  H26  single    0.970  0.020  1.090
 RGW  C22  H27  single    0.970  0.020  1.090
 RGW  C22  H28  single    0.970  0.020  1.090
 RGW  C22  H29  single    0.970  0.020  1.090
 RGW  C26  H30  single    0.970  0.020  1.090
 RGW  C26  H31  single    0.970  0.020  1.090
 RGW  C26  H32  single    0.970  0.020  1.090
 RGW  C28  H33  single    0.970  0.020  1.090
 RGW  C28  H34  single    0.970  0.020  1.090
 RGW  C28  H35  single    0.970  0.020  1.090
 RGW  C29  H36  single    0.930  0.020  1.080
 RGW  C30  H37  single    0.930  0.020  1.080

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
 RGW  C29  C4   C3   118.99  3.000
 RGW  C3   C4   C5   120.31  3.000
 RGW  C29  C4   C5   120.64  3.000
 RGW  H2   C14  H1   106.58  3.000
 RGW  H2   C14  C15  110.53  3.000
 RGW  H1   C14  C15  109.00  3.000
 RGW  H2   C14  C10  110.12  3.000
 RGW  H1   C14  C10  110.23  3.000
 RGW  C15  C14  C10  110.31  3.000
 RGW  H3   C5   C24  106.30  3.000
 RGW  H3   C5   N1   111.29  3.000
 RGW  C24  C5   N1   112.71  3.000
 RGW  H3   C5   C4   107.75  3.000
 RGW  C24  C5   C4   111.21  3.000
 RGW  N1   C5   C4   107.50  3.000
 RGW  H4   C6   C20  109.57  3.000
 RGW  H4   C6   N1   111.30  3.000
 RGW  C20  C6   N1   104.74  3.000
 RGW  H4   C6   C7   107.98  3.000
 RGW  C20  C6   C7   111.68  3.000
 RGW  N1   C6   C7   111.57  3.000
 RGW  H6   C11  H5   106.69  3.000
 RGW  H6   C11  C12  109.91  3.000
 RGW  H5   C11  C12  110.01  3.000
 RGW  H6   C11  C10  109.76  3.000
 RGW  H5   C11  C10  109.76  3.000
 RGW  C12  C11  C10  110.63  3.000
 RGW  H8   C7   H7   106.85  3.000
 RGW  H8   C7   C8   111.78  3.000
 RGW  H7   C7   C8   108.61  3.000
 RGW  H8   C7   C6   110.32  3.000
 RGW  H7   C7   C6   109.43  3.000
 RGW  C8   C7   C6   109.76  3.000
 RGW  O1   C8   N2   123.98  3.000
 RGW  O1   C8   C7   121.46  3.000
 RGW  N2   C8   C7   114.56  3.000
 RGW  C19  C10  C9   111.09  3.000
 RGW  C9   C10  C11  108.21  3.000
 RGW  C19  C10  C11  108.79  3.000
 RGW  C9   C10  C14  111.68  3.000
 RGW  C19  C10  C14  108.55  3.000
 RGW  C11  C10  C14  108.44  3.000
 RGW  H11  C12  C16  109.81  3.000
 RGW  H11  C12  C13  109.67  3.000
 RGW  C16  C12  C13  109.34  3.000
 RGW  H11  C12  C11  109.25  3.000
 RGW  C16  C12  C11  109.30  3.000
 RGW  C13  C12  C11  109.47  3.000
 RGW  H13  C13  H12  106.78  3.000
 RGW  H13  C13  C18  110.14  3.000
 RGW  H12  C13  C18  110.17  3.000
 RGW  H13  C13  C12  109.94  3.000
 RGW  H12  C13  C12  110.22  3.000
 RGW  C18  C13  C12  109.56  3.000
 RGW  H14  N1   C6   111.83  3.000
 RGW  H14  N1   C5   109.06  3.000
 RGW  C6   N1   C5   115.11  3.000
 RGW  H16  N2   C9   117.03  3.000
 RGW  H16  N2   C8   117.75  3.000
 RGW  C9   N2   C8   125.21  3.000
 RGW  H17  C3   C2   119.19  3.000
 RGW  H17  C3   C4   119.95  3.000
 RGW  C2   C3   C4   120.86  3.000
 RGW  N4   N3   C20  107.84  3.000
 RGW  C30  C1   C2   121.19  3.000
 RGW  C2   C1   CL1  119.39  3.000
 RGW  C30  C1   CL1  119.42  3.000
 RGW  H18  C2   C1   120.54  3.000
 RGW  H18  C2   C3   120.43  3.000
 RGW  C1   C2   C3   119.03  3.000
 RGW  H19  C15  C17  109.56  3.000
 RGW  H19  C15  C16  109.43  3.000
 RGW  C17  C15  C16  109.65  3.000
 RGW  H19  C15  C14  109.20  3.000
 RGW  C17  C15  C14  109.27  3.000
 RGW  C16  C15  C14  109.72  3.000
 RGW  H21  C16  H20  106.69  3.000
 RGW  H21  C16  C15  110.25  3.000
 RGW  H20  C16  C15  110.04  3.000
 RGW  H21  C16  C12  110.31  3.000
 RGW  H20  C16  C12  110.15  3.000
 RGW  C15  C16  C12  109.36  3.000
 RGW  H23  C17  H22  106.66  3.000
 RGW  H23  C17  C18  110.35  3.000
 RGW  H22  C17  C18  110.34  3.000
 RGW  H23  C17  C15  110.13  3.000
 RGW  H22  C17  C15  109.95  3.000
 RGW  C18  C17  C15  109.38  3.000
 RGW  H24  C18  C19  109.18  3.000
 RGW  H24  C18  C17  109.71  3.000
 RGW  C19  C18  C17  109.13  3.000
 RGW  H24  C18  C13  109.74  3.000
 RGW  C19  C18  C13  109.56  3.000
 RGW  C17  C18  C13  109.51  3.000
 RGW  H26  C19  H25  106.98  3.000
 RGW  H26  C19  C18  109.10  3.000
 RGW  H25  C19  C18  110.20  3.000
 RGW  H26  C19  C10  109.94  3.000
 RGW  H25  C19  C10  110.09  3.000
 RGW  C18  C19  C10  110.46  3.000
 RGW  N5   C20  N3   109.87  3.000
 RGW  N5   C20  C6   120.65  3.000
 RGW  N3   C20  C6   128.90  3.000
 RGW  C21  N4   N3   108.44  3.000
 RGW  N5   C21  C22  125.95  3.000
 RGW  C22  C21  N4   125.03  3.000
 RGW  N5   C21  N4   109.01  3.000
 RGW  H29  C22  H28  108.07  3.000
 RGW  H29  C22  H27  107.67  3.000
 RGW  H28  C22  H27  108.31  3.000
 RGW  H29  C22  C21  112.28  3.000
 RGW  H28  C22  C21  111.84  3.000
 RGW  H27  C22  C21  108.51  3.000
 RGW  C23  N5   C21  129.75  3.000
 RGW  C21  N5   C20  104.84  3.000
 RGW  C23  N5   C20  125.31  3.000
 RGW  S1   C23  C24  111.90  3.000
 RGW  S1   C23  N5   118.95  3.000
 RGW  C24  C23  N5   128.74  3.000
 RGW  C25  C24  C23  111.56  3.000
 RGW  C23  C24  C5   128.17  3.000
 RGW  C25  C24  C5   120.24  3.000
 RGW  C27  C25  C26  123.14  3.000
 RGW  C27  C25  C24  113.15  3.000
 RGW  C26  C25  C24  123.70  3.000
 RGW  H32  C26  H31  107.66  3.000
 RGW  H32  C26  H30  107.06  3.000
 RGW  H31  C26  H30  107.21  3.000
 RGW  H32  C26  C25  112.07  3.000
 RGW  H31  C26  C25  111.24  3.000
 RGW  H30  C26  C25  111.36  3.000
 RGW  S1   C27  C28  119.79  3.000
 RGW  S1   C27  C25  111.44  3.000
 RGW  C28  C27  C25  128.76  3.000
 RGW  H35  C28  H34  107.75  3.000
 RGW  H35  C28  H33  107.42  3.000
 RGW  H34  C28  H33  107.43  3.000
 RGW  H35  C28  C27  111.20  3.000
 RGW  H34  C28  C27  111.03  3.000
 RGW  H33  C28  C27  111.80  3.000
 RGW  C27  S1   C23   91.92  3.000
 RGW  H36  C29  C30  119.06  3.000
 RGW  H36  C29  C4   119.94  3.000
 RGW  C30  C29  C4   121.00  3.000
 RGW  H37  C30  C29  120.48  3.000
 RGW  H37  C30  C1   120.61  3.000
 RGW  C29  C30  C1   118.91  3.000
 RGW  H10  C9   H9   107.20  3.000
 RGW  H10  C9   N2   108.02  3.000
 RGW  H9   C9   N2   108.62  3.000
 RGW  H10  C9   C10  109.12  3.000
 RGW  H9   C9   C10  109.81  3.000
 RGW  N2   C9   C10  113.85  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
 RGW  CONST_01  C1   C30  C29  C4      0.00   0.0  0
 RGW  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 RGW  CONST_03  C30  C1   C2   C3      0.00   0.0  0
 RGW  CONST_04  C30  C29  C4   C3      0.00   0.0  0
 RGW  CONST_05  N5   C21  N4   N3      0.00   0.0  0
 RGW  CONST_06  C29  C30  C1   C2      0.00   0.0  0
 RGW  CONST_07  C29  C4   C3   C2      0.00   0.0  0
 RGW  CONST_08  C21  N4   N3   C20     0.00   0.0  0
 RGW  CONST_09  C25  C27  S1   C23     0.00   0.0  0
 RGW  CONST_10  S1   C27  C25  C24     0.00   0.0  0
 RGW  CONST_11  C30  C29  C4   C5    180.00   0.0  0
 RGW  CONST_12  C2   C3   C4   C5    180.00   0.0  0
 RGW  CONST_13  CL1  C1   C2   C3    180.00   0.0  0
 RGW  CONST_14  C22  C21  N4   N3    180.00   0.0  0
 RGW  CONST_15  C29  C30  C1   CL1   180.00   0.0  0
 RGW  CONST_16  C28  C27  S1   C23   180.00   0.0  0
 RGW  CONST_17  C28  C27  C25  C24   180.00   0.0  0
 RGW  CONST_18  S1   C27  C25  C26   180.00   0.0  0
 RGW  CONST_19  H37  C30  C29  C4    180.00   0.0  0
 RGW  CONST_20  H18  C2   C3   C4    180.00   0.0  0
 RGW  CONST_21  H36  C29  C4   C5      0.00   0.0  0
 RGW  CONST_22  H17  C3   C4   C5      0.00   0.0  0
 RGW  CONST_23  C9   N2   C8   C7    180.00   0.0  0
 RGW  CONST_24  O1   C8   N2   C9      0.00   0.0  0
 RGW  CONST_25  H16  N2   C8   C7      0.00   0.0  0
 RGW  Var_01    H27  C22  C21  N4     13.39  30.0  2
 RGW  Var_02    H30  C26  C25  C24    49.22  30.0  2
 RGW  Var_03    H33  C28  C27  C25  -163.93  30.0  2
 RGW  Var_04    N2   C8   C7   C6    133.12  30.0  2
 RGW  Var_05    C10  C9   N2   C8    104.99  30.0  2

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
 RGW  chir_01  C5   C4   N1   C24  negativ
 RGW  chir_02  C6   N1   C7   C20  negativ
 RGW  chir_03  C10  C11  C14  C9   negativ
 RGW  chir_04  C12  C11  C16  C13  negativ
 RGW  chir_05  C15  C16  C17  C14  positiv
 RGW  chir_06  C18  C19  C17  C13  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
 RGW  plan-1  C4   0.020
 RGW  plan-1  C5   0.020
 RGW  plan-1  C3   0.020
 RGW  plan-1  C1   0.020
 RGW  plan-1  C2   0.020
 RGW  plan-1  C29  0.020
 RGW  plan-1  C30  0.020
 RGW  plan-1  H17  0.020
 RGW  plan-1  H18  0.020
 RGW  plan-1  H36  0.020
 RGW  plan-1  H37  0.020
 RGW  plan-1  CL1  0.020
 RGW  plan-2  C6   0.020
 RGW  plan-2  N3   0.020
 RGW  plan-2  C20  0.020
 RGW  plan-2  N4   0.020
 RGW  plan-2  C21  0.020
 RGW  plan-2  C22  0.020
 RGW  plan-2  N5   0.020
 RGW  plan-2  C23  0.020
 RGW  plan-3  C5   0.020
 RGW  plan-3  N5   0.020
 RGW  plan-3  C23  0.020
 RGW  plan-3  C24  0.020
 RGW  plan-3  C25  0.020
 RGW  plan-3  C26  0.020
 RGW  plan-3  C27  0.020
 RGW  plan-3  C28  0.020
 RGW  plan-3  S1   0.020
 RGW  plan-4  C7   0.020
 RGW  plan-4  C8   0.020
 RGW  plan-4  N2   0.020
 RGW  plan-4  O1   0.020
 RGW  plan-4  H16  0.020
 RGW  plan-4  C9   0.020

