# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:21:54 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(F)cc3
#
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
 RIE  RIE  '(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid'  ligand  74  38  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RIE
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
 RIE  N3    N  NR5   0  -0.445   98.1768   -8.8608  18.4816
 RIE  C4    C  CR5   0   0.423   98.0258   -8.5662  17.1599
 RIE  C5    C  CR5   0  -0.155   98.4379   -9.6892  16.4683
 RIE  C6    C  CH1   0  -0.357   98.5019   -9.9020  14.9818
 RIE  C7    C  CH2   0  -0.539   97.4418   -7.2710  16.6998
 RIE  C8    C  CH2   0  -0.451   95.9541   -7.1420  17.0486
 RIE  C10   C  CH2   0  -0.486   94.0349   -5.5776  17.5470
 RIE  C13   C  CH3   0  -0.649   97.1294   -9.7707  14.3191
 RIE  C15   C  CR16  0  -0.407   97.9640   -6.0019  20.8153
 RIE  C17   C  CR16  0  -0.308  102.1617  -13.2185  15.9335
 RIE  C20   C  CR16  0  -0.237  103.0482  -13.5797  14.9253
 RIE  C21   C  CR16  0  -0.242   96.8189   -8.5128  20.4555
 RIE  C24   C  CR16  0  -0.404   96.3992   -7.7142  21.5064
 RIE  C26   C  CR16  0  -0.304  102.1816  -15.4643  16.7526
 RIE  O2    O  O     0  -0.486   98.6038  -12.7572  16.6161
 RIE  N2    N  NT    0  -0.453  100.3785  -12.3902  17.9737
 RIE  C1    C  CH1   0  -0.153  100.7344  -13.8035  17.9707
 RIE  C16   C  CH3   0  -0.672  101.2200  -14.2385  19.3535
 RIE  C32   C  CR6   0   0.133  101.7215  -14.1516  16.8674
 RIE  C23   C  CR16  0  -0.242  103.0623  -15.8292  15.7456
 RIE  C29   C  CR16  0  -0.271  103.5041  -14.8853  14.8267
 RIE  C14   C  CH3   0  -0.544  101.3069  -11.4721  18.6116
 RIE  C2    C  CR5   0   0.101   98.8231  -10.5913  17.4836
 RIE  C12   C  CH3   0  -0.644   99.5330   -8.9847  14.3224
 RIE  C27   C  CR6   0   0.279   97.8018   -8.0575  19.5852
 RIE  C18   C  CR16  0  -0.258   98.3858   -6.8135  19.7732
 RIE  C30   C  CR6   0   0.530   96.9752   -6.4670  21.6597
 RIE  F1    F  F     0  -0.311   96.5592   -5.6800  22.6617
 RIE  N4    N  N     0  -0.282   98.6544  -10.0822  18.6890
 RIE  C9    C  CH1   0   0.068   95.4466   -5.7129  16.9715
 RIE  O4    O  OH1   0  -0.682   95.4842   -5.3265  15.6105
 RIE  C11   C  CH1   0   0.030   93.9649   -5.7080  19.0632
 RIE  O3    O  OH1   0  -0.675   94.6623   -4.6167  19.6250
 RIE  C35   C  CH2   0  -0.600   92.5098   -5.7444  19.5202
 RIE  C36   C  C     0   0.556   92.3566   -5.8868  21.0091
 RIE  O6    O  O     0  -0.444   93.2700   -5.9356  21.7993
 RIE  O7    O  OH1   0  -0.591   91.0834   -5.9568  21.3741
 RIE  H6    H  HCH1  0   0.242   98.8324  -10.9296  14.8174
 RIE  H7    H  HCH2  0   0.264   97.9917   -6.4338  17.1380
 RIE  H7A   H  HCH2  0   0.263   97.5840   -7.1806  15.6243
 RIE  H8    H  HCH2  0   0.239   95.3585   -7.7850  16.3927
 RIE  H8A   H  HCH2  0   0.248   95.7831   -7.5072  18.0611
 RIE  H10   H  HCH2  0   0.236   93.6224   -4.6002  17.2702
 RIE  H10A  H  HCH2  0   0.232   93.3852   -6.3310  17.0908
 RIE  H13   H  HCH3  0   0.231   96.4044  -10.4441  14.7774
 RIE  H13A  H  HCH3  0   0.219   96.7360   -8.7558  14.3947
 RIE  H13B  H  HCH3  0   0.232   97.1946  -10.0188  13.2586
 RIE  H15   H  HCR6  0   0.289   98.4051   -5.0262  20.9690
 RIE  H20   H  HCR6  0   0.255  103.3782  -12.8336  14.2138
 RIE  H21   H  HCR6  0   0.285   96.3668   -9.4831  20.2996
 RIE  H24   H  HCR6  0   0.287   95.6247   -8.0510  22.1818
 RIE  H26   H  HCR6  0   0.251  101.8447  -16.2200  17.4518
 RIE  H1    H  HCH1  0   0.277   99.8151  -14.3533  17.7636
 RIE  H16   H  HCH3  0   0.236  102.1861  -13.8060  19.6111
 RIE  H16A  H  HCH3  0   0.248  100.4950  -13.9504  20.1154
 RIE  H16B  H  HCH3  0   0.252  101.3209  -15.3213  19.3953
 RIE  H23   H  HCR6  0   0.255  103.4024  -16.8547  15.6777
 RIE  H29   H  HCR6  0   0.254  104.1922  -15.1665  14.0400
 RIE  H14   H  HCH3  0   0.254  102.3263  -11.8159  18.4390
 RIE  H14A  H  HCH3  0   0.269  101.2243  -10.4767  18.1863
 RIE  H14B  H  HCH3  0   0.253  101.1450  -11.4011  19.6872
 RIE  H12   H  HCH3  0   0.220   99.2839   -7.9309  14.4581
 RIE  H12A  H  HCH3  0   0.229  100.5280   -9.1463  14.7392
 RIE  H12B  H  HCH3  0   0.229   99.5854   -9.1758  13.2492
 RIE  H18   H  HCR6  0   0.291   99.1730   -6.4705  19.1154
 RIE  H9    H  HCH1  0   0.205   96.1252   -5.0827  17.5628
 RIE  HO4   H  HOH1  0   0.448   95.3014   -4.3833  15.5584
 RIE  H11   H  HCH1  0   0.217   94.4329   -6.6547  19.3656
 RIE  HO3   H  HOH1  0   0.450   94.7465   -4.7831  20.5693
 RIE  H35   H  HCH2  0   0.284   91.9837   -4.8387  19.2004
 RIE  H35A  H  HCH2  0   0.285   91.9894   -6.5804  19.0432
 RIE  HO7   H  HOH1  0   0.481   91.0164   -6.0375  22.3377
 RIE  C3    C  C     0   0.518   99.2661  -12.0007  17.3173
 RIE  H17   H  HCR6  0   0.240  101.8193  -12.1925  15.9780

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
 RIE  C4   N3    aromatic  1.363  0.020  1.363
 RIE  N3   N4    aromatic  1.328  0.020  1.328
 RIE  N3   C27   single    1.416  0.020  1.416
 RIE  C5   C4    aromatic  1.382  0.020  1.382
 RIE  C7   C4    single    1.493  0.020  1.493
 RIE  C6   C5    single    1.503  0.020  1.503
 RIE  C5   C2    aromatic  1.412  0.020  1.412
 RIE  C12  C6    single    1.530  0.020  1.530
 RIE  C13  C6    single    1.530  0.020  1.530
 RIE  C6   H6    single    0.970  0.020  1.090
 RIE  C8   C7    single    1.533  0.020  1.533
 RIE  C7   H7    single    0.970  0.020  1.090
 RIE  C7   H7A   single    0.970  0.020  1.090
 RIE  C9   C8    single    1.518  0.020  1.518
 RIE  C8   H8    single    0.970  0.020  1.090
 RIE  C8   H8A   single    0.970  0.020  1.090
 RIE  C9   C10   single    1.530  0.020  1.530
 RIE  C10  C11   single    1.523  0.020  1.523
 RIE  C10  H10   single    0.970  0.020  1.090
 RIE  C10  H10A  single    0.970  0.020  1.090
 RIE  C13  H13   single    0.970  0.020  1.090
 RIE  C13  H13A  single    0.970  0.020  1.090
 RIE  C13  H13B  single    0.970  0.020  1.090
 RIE  C18  C15   aromatic  1.387  0.020  1.387
 RIE  C15  C30   aromatic  1.381  0.020  1.381
 RIE  C15  H15   single    0.930  0.020  1.080
 RIE  C20  C17   aromatic  1.390  0.020  1.390
 RIE  C17  C32   aromatic  1.392  0.020  1.392
 RIE  C17  H17   single    0.930  0.020  1.080
 RIE  C29  C20   aromatic  1.386  0.020  1.386
 RIE  C20  H20   single    0.930  0.020  1.080
 RIE  C27  C21   aromatic  1.389  0.020  1.389
 RIE  C21  C24   aromatic  1.385  0.020  1.385
 RIE  C21  H21   single    0.930  0.020  1.080
 RIE  C24  C30   aromatic  1.382  0.020  1.382
 RIE  C24  H24   single    0.930  0.020  1.080
 RIE  C23  C26   aromatic  1.387  0.020  1.387
 RIE  C26  C32   aromatic  1.396  0.020  1.396
 RIE  C26  H26   single    0.930  0.020  1.080
 RIE  O2   C3    double    1.226  0.020  1.226
 RIE  C3   C2    single    1.487  0.020  1.487
 RIE  C3   N2    single    1.349  0.020  1.349
 RIE  C1   N2    single    1.457  0.020  1.457
 RIE  N2   C14   single    1.453  0.020  1.453
 RIE  C32  C1    single    1.521  0.020  1.521
 RIE  C1   C16   single    1.529  0.020  1.529
 RIE  C1   H1    single    0.970  0.020  1.090
 RIE  C16  H16   single    0.970  0.020  1.090
 RIE  C16  H16A  single    0.970  0.020  1.090
 RIE  C16  H16B  single    0.970  0.020  1.090
 RIE  C29  C23   aromatic  1.389  0.020  1.389
 RIE  C23  H23   single    0.930  0.020  1.080
 RIE  C29  H29   single    0.930  0.020  1.080
 RIE  C14  H14   single    0.970  0.020  1.090
 RIE  C14  H14A  single    0.970  0.020  1.090
 RIE  C14  H14B  single    0.970  0.020  1.090
 RIE  C2   N4    aromatic  1.319  0.020  1.319
 RIE  C12  H12   single    0.970  0.020  1.090
 RIE  C12  H12A  single    0.970  0.020  1.090
 RIE  C12  H12B  single    0.970  0.020  1.090
 RIE  C27  C18   aromatic  1.387  0.020  1.387
 RIE  C18  H18   single    0.930  0.020  1.080
 RIE  C30  F1    single    1.340  0.020  1.340
 RIE  O4   C9    single    1.415  0.020  1.415
 RIE  C9   H9    single    0.970  0.020  1.090
 RIE  O4   HO4   single    0.850  0.020  0.980
 RIE  C11  C35   single    1.526  0.020  1.526
 RIE  C11  O3    single    1.412  0.020  1.412
 RIE  C11  H11   single    0.970  0.020  1.090
 RIE  O3   HO3   single    0.850  0.020  0.980
 RIE  C35  C36   single    1.504  0.020  1.504
 RIE  C35  H35   single    0.970  0.020  1.090
 RIE  C35  H35A  single    0.970  0.020  1.090
 RIE  C36  O6    double    1.209  0.020  1.209
 RIE  C36  O7    single    1.326  0.020  1.326
 RIE  O7   HO7   single    0.850  0.020  0.980

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
 RIE  N4    N3   C27   119.71  3.000
 RIE  C27   N3   C4    127.17  3.000
 RIE  N4    N3   C4    112.97  3.000
 RIE  C7    C4   C5    131.86  3.000
 RIE  C7    C4   N3    121.99  3.000
 RIE  C5    C4   N3    106.06  3.000
 RIE  C2    C5   C6    127.53  3.000
 RIE  C2    C5   C4    103.93  3.000
 RIE  C6    C5   C4    128.52  3.000
 RIE  H6    C6   C12   107.19  3.000
 RIE  H6    C6   C13   106.69  3.000
 RIE  C12   C6   C13   111.50  3.000
 RIE  H6    C6   C5    107.16  3.000
 RIE  C13   C6   C5    112.22  3.000
 RIE  C12   C6   C5    111.73  3.000
 RIE  H7A   C7   H7    105.47  3.000
 RIE  H7A   C7   C8    110.15  3.000
 RIE  H7    C7   C8    109.42  3.000
 RIE  H7A   C7   C4    108.98  3.000
 RIE  H7    C7   C4    110.12  3.000
 RIE  C8    C7   C4    112.47  3.000
 RIE  H8A   C8   H8    105.92  3.000
 RIE  H8A   C8   C9    108.06  3.000
 RIE  H8    C8   C9    109.91  3.000
 RIE  H8A   C8   C7    109.59  3.000
 RIE  H8    C8   C7    110.01  3.000
 RIE  C9    C8   C7    113.07  3.000
 RIE  H10A  C10  H10   106.56  3.000
 RIE  H10A  C10  C11   109.19  3.000
 RIE  H10   C10  C11   108.08  3.000
 RIE  H10A  C10  C9    109.26  3.000
 RIE  H10   C10  C9    109.33  3.000
 RIE  C11   C10  C9    114.15  3.000
 RIE  H13B  C13  H13A  107.48  3.000
 RIE  H13B  C13  H13   107.93  3.000
 RIE  H13A  C13  H13   107.79  3.000
 RIE  H13B  C13  C6    110.36  3.000
 RIE  H13A  C13  C6    111.92  3.000
 RIE  H13   C13  C6    111.19  3.000
 RIE  H15   C15  C30   120.59  3.000
 RIE  H15   C15  C18   120.71  3.000
 RIE  C30   C15  C18   118.71  3.000
 RIE  H17   C17  C32   120.52  3.000
 RIE  H17   C17  C20   118.54  3.000
 RIE  C32   C17  C20   120.94  3.000
 RIE  H20   C20  C29   120.14  3.000
 RIE  H20   C20  C17   119.47  3.000
 RIE  C29   C20  C17   120.40  3.000
 RIE  H21   C21  C27   119.96  3.000
 RIE  H21   C21  C24   119.98  3.000
 RIE  C27   C21  C24   120.04  3.000
 RIE  H24   C24  C30   120.67  3.000
 RIE  H24   C24  C21   120.76  3.000
 RIE  C30   C24  C21   118.56  3.000
 RIE  H26   C26  C23   118.86  3.000
 RIE  H26   C26  C32   120.03  3.000
 RIE  C23   C26  C32   121.10  3.000
 RIE  C14   N2   C1    117.24  3.000
 RIE  C14   N2   C3    123.91  3.000
 RIE  C1    N2   C3    118.70  3.000
 RIE  H1    C1   C32   107.09  3.000
 RIE  H1    C1   C16   107.22  3.000
 RIE  C32   C1   C16   112.64  3.000
 RIE  H1    C1   N2    106.46  3.000
 RIE  C16   C1   N2    110.58  3.000
 RIE  C32   C1   N2    112.45  3.000
 RIE  H16B  C16  H16A  107.32  3.000
 RIE  H16B  C16  H16   107.68  3.000
 RIE  H16A  C16  H16   108.64  3.000
 RIE  H16B  C16  C1    110.32  3.000
 RIE  H16A  C16  C1    110.22  3.000
 RIE  H16   C16  C1    112.50  3.000
 RIE  C1    C32  C26   119.27  3.000
 RIE  C1    C32  C17   122.59  3.000
 RIE  C26   C32  C17   118.11  3.000
 RIE  H23   C23  C29   120.15  3.000
 RIE  H23   C23  C26   119.63  3.000
 RIE  C29   C23  C26   120.23  3.000
 RIE  H29   C29  C23   120.42  3.000
 RIE  H29   C29  C20   120.36  3.000
 RIE  C23   C29  C20   119.22  3.000
 RIE  H14B  C14  H14A  108.40  3.000
 RIE  H14B  C14  H14   108.41  3.000
 RIE  H14A  C14  H14   107.36  3.000
 RIE  H14B  C14  N2    112.29  3.000
 RIE  H14A  C14  N2    111.03  3.000
 RIE  H14   C14  N2    109.20  3.000
 RIE  N4    C2   C3    120.40  3.000
 RIE  N4    C2   C5    112.06  3.000
 RIE  C3    C2   C5    127.35  3.000
 RIE  H12B  C12  H12A  107.82  3.000
 RIE  H12B  C12  H12   107.60  3.000
 RIE  H12A  C12  H12   107.68  3.000
 RIE  H12B  C12  C6    110.57  3.000
 RIE  H12A  C12  C6    111.18  3.000
 RIE  H12   C12  C6    111.82  3.000
 RIE  C18   C27  C21   120.45  3.000
 RIE  C18   C27  N3    120.20  3.000
 RIE  C21   C27  N3    119.32  3.000
 RIE  H18   C18  C27   120.55  3.000
 RIE  H18   C18  C15   119.53  3.000
 RIE  C27   C18  C15   119.91  3.000
 RIE  F1    C30  C24   118.91  3.000
 RIE  F1    C30  C15   118.79  3.000
 RIE  C24   C30  C15   122.30  3.000
 RIE  C2    N4   N3    104.97  3.000
 RIE  H9    C9   O4    110.15  3.000
 RIE  H9    C9   C10   108.46  3.000
 RIE  O4    C9   C10   111.22  3.000
 RIE  H9    C9   C8    107.82  3.000
 RIE  O4    C9   C8    107.27  3.000
 RIE  C10   C9   C8    111.87  3.000
 RIE  HO4   O4   C9    108.34  3.000
 RIE  H11   C11  C35   107.65  3.000
 RIE  H11   C11  O3    110.26  3.000
 RIE  C35   C11  O3    111.74  3.000
 RIE  H11   C11  C10   109.16  3.000
 RIE  O3    C11  C10   107.89  3.000
 RIE  C35   C11  C10   110.12  3.000
 RIE  HO3   O3   C11   107.46  3.000
 RIE  H35A  C35  H35   106.03  3.000
 RIE  H35A  C35  C36   108.11  3.000
 RIE  H35   C35  C36   108.57  3.000
 RIE  H35A  C35  C11   109.96  3.000
 RIE  H35   C35  C11   110.55  3.000
 RIE  C36   C35  C11   113.34  3.000
 RIE  O7    C36  O6    122.91  3.000
 RIE  O7    C36  C35   112.04  3.000
 RIE  O6    C36  C35   125.04  3.000
 RIE  HO7   O7   C36   110.14  3.000
 RIE  C2    C3   N2    117.71  3.000
 RIE  N2    C3   O2    123.07  3.000
 RIE  C2    C3   O2    119.21  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
 RIE  CONST_01  C2   C5   C4   N3      0.00   0.0  0
 RIE  CONST_02  C5   C2   N4   N3      0.00   0.0  0
 RIE  CONST_03  C24  C21  C27  N3    180.00   0.0  0
 RIE  CONST_04  C15  C18  C27  N3    180.00   0.0  0
 RIE  CONST_05  C2   N4   N3   C4      0.00   0.0  0
 RIE  CONST_08  N4   C2   C5   C4      0.00   0.0  0
 RIE  CONST_09  N4   N3   C4   C5      0.00   0.0  0
 RIE  CONST_10  C27  N3   C4   C5    180.00   0.0  0
 RIE  CONST_11  C21  C27  C18  C15     0.00   0.0  0
 RIE  CONST_12  C21  C24  C30  C15     0.00   0.0  0
 RIE  CONST_13  C23  C29  C20  C17     0.00   0.0  0
 RIE  CONST_14  C23  C26  C32  C17     0.00   0.0  0
 RIE  CONST_15  C26  C32  C17  C20     0.00   0.0  0
 RIE  CONST_16  C26  C23  C29  C20     0.00   0.0  0
 RIE  CONST_18  C18  C27  C21  C24     0.00   0.0  0
 RIE  CONST_19  C18  C15  C30  C24     0.00   0.0  0
 RIE  CONST_20  C29  C20  C17  C32     0.00   0.0  0
 RIE  CONST_21  C29  C23  C26  C32     0.00   0.0  0
 RIE  CONST_22  C27  N3   N4   C2    180.00   0.0  0
 RIE  CONST_23  C30  C24  C21  C27     0.00   0.0  0
 RIE  CONST_24  C30  C15  C18  C27     0.00   0.0  0
 RIE  CONST_26  C6   C5   C4   N3    180.00   0.0  0
 RIE  CONST_27  C3   C2   N4   N3    180.00   0.0  0
 RIE  CONST_28  C3   C2   C5   C4    180.00   0.0  0
 RIE  CONST_29  N4   C2   C5   C6    180.00   0.0  0
 RIE  CONST_30  N4   N3   C4   C7    180.00   0.0  0
 RIE  CONST_31  C27  N3   C4   C7      0.00   0.0  0
 RIE  CONST_32  C2   C5   C4   C7    180.00   0.0  0
 RIE  CONST_33  C1   C32  C17  C20   180.00   0.0  0
 RIE  CONST_34  F1   C30  C24  C21   180.00   0.0  0
 RIE  CONST_35  C23  C26  C32  C1    180.00   0.0  0
 RIE  CONST_36  F1   C30  C15  C18   180.00   0.0  0
 RIE  CONST_37  H21  C21  C27  N3      0.00   0.0  0
 RIE  CONST_38  H18  C18  C27  N3      0.00   0.0  0
 RIE  CONST_39  H24  C24  C30  C15   180.00   0.0  0
 RIE  CONST_40  H29  C29  C20  C17   180.00   0.0  0
 RIE  CONST_41  H26  C26  C32  C17   180.00   0.0  0
 RIE  CONST_42  H23  C23  C29  C20   180.00   0.0  0
 RIE  CONST_43  H15  C15  C30  C24   180.00   0.0  0
 RIE  CONST_44  H17  C17  C32  C26   180.00   0.0  0
 RIE  CONST_45  H20  C20  C17  C32   180.00   0.0  0
 RIE  CONST_46  C2   C3   N2   C1    180.00   0.0  0
 RIE  CONST_47  C2   C3   N2   C14     0.00   0.0  0
 RIE  CONST_48  C1   N2   C3   O2      0.00   0.0  0
 RIE  CONST_49  C14  N2   C3   O2    180.00   0.0  0
 RIE  CONST_50  HO7  O7   C36  C35   180.00   0.0  0
 RIE  Var_01    C8   C7   C4   N3    -67.70  30.0  2
 RIE  Var_02    C12  C6   C5   C4     65.52  30.0  2
 RIE  Var_03    O2   C3   C2   C5    -48.42  30.0  2
 RIE  Var_04    C9   C8   C7   C4    162.95  30.0  3
 RIE  Var_05    H12  C12  C6   C5    -61.84  30.0  3
 RIE  Var_06    H13  C13  C6   C5    -55.15  30.0  3
 RIE  Var_07    O6   C36  C35  C11     1.84  30.0  3
 RIE  Var_08    H14  C14  N2   C3   -140.19  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
 RIE  chir_01  C1   N2  C32  C16  negativ
 RIE  chir_02  C9   C8  C10  O4   positiv
 RIE  chir_03  C11  O3  C35  C10  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
 RIE  plan-1  N3   0.020
 RIE  plan-1  C4   0.020
 RIE  plan-1  C5   0.020
 RIE  plan-1  C6   0.020
 RIE  plan-1  C7   0.020
 RIE  plan-1  C2   0.020
 RIE  plan-1  C27  0.020
 RIE  plan-1  N4   0.020
 RIE  plan-1  C3   0.020
 RIE  plan-2  C17  0.020
 RIE  plan-2  C20  0.020
 RIE  plan-2  C26  0.020
 RIE  plan-2  C1   0.020
 RIE  plan-2  C32  0.020
 RIE  plan-2  C23  0.020
 RIE  plan-2  C29  0.020
 RIE  plan-2  H20  0.020
 RIE  plan-2  H26  0.020
 RIE  plan-2  H23  0.020
 RIE  plan-2  H29  0.020
 RIE  plan-2  H17  0.020
 RIE  plan-3  N3   0.020
 RIE  plan-3  C15  0.020
 RIE  plan-3  C21  0.020
 RIE  plan-3  C24  0.020
 RIE  plan-3  C27  0.020
 RIE  plan-3  C18  0.020
 RIE  plan-3  C30  0.020
 RIE  plan-3  F1   0.020
 RIE  plan-3  H15  0.020
 RIE  plan-3  H21  0.020
 RIE  plan-3  H24  0.020
 RIE  plan-3  H18  0.020
 RIE  plan-4  O2   0.020
 RIE  plan-4  N2   0.020
 RIE  plan-4  C1   0.020
 RIE  plan-4  C14  0.020
 RIE  plan-4  C2   0.020
 RIE  plan-4  C3   0.020
 RIE  plan-5  C35  0.020
 RIE  plan-5  C36  0.020
 RIE  plan-5  O6   0.020
 RIE  plan-5  O7   0.020
 RIE  plan-5  HO7  0.020

