# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 09:19:11 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
#
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
 RIT  RIT  N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide  peptide  98  50  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RIT
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
 RIT  C1    C  CR15  0  -0.031   7.7471   2.8715   2.3823
 RIT  C2    C  CR5   0  -0.251   6.5389   2.6214   1.8116
 RIT  S3    S  S2    0   0.232   5.2951   3.0632   2.9152
 RIT  C4    C  CR15  0  -0.211   6.4965   3.5441   4.0441
 RIT  N5    N  N     0  -0.356   7.7165   3.3955   3.6414
 RIT  C6    C  CH2   0  -0.218   6.2565   2.0819   0.4575
 RIT  O7    O  O2    0  -0.483   5.5033   0.8836   0.6277
 RIT  C10   C  C     0   0.771   5.0999   0.2624  -0.4911
 RIT  O24   O  O     0  -0.506   5.3629   0.6550  -1.6069
 RIT  N11   N  NH1   0  -0.666   4.3590  -0.8200  -0.1847
 RIT  C12   C  CH1   0  -0.099   3.9915  -1.8274  -1.1564
 RIT  C13   C  CH1   0   0.042   2.4775  -2.0749  -1.1259
 RIT  C14   C  CH2   0  -0.496   1.7133  -0.8679  -1.6610
 RIT  C15   C  CH1   0  -0.079   0.1957  -0.9943  -1.5516
 RIT  C26   C  CH2   0  -0.526   4.7903  -3.1163  -0.9173
 RIT  C28   C  CR6   0   0.145   6.2691  -2.8710  -1.0038
 RIT  C31   C  CR16  0  -0.315   7.0218  -2.6140   0.1392
 RIT  C32   C  CR16  0  -0.236   8.3775  -2.3251   0.0509
 RIT  C33   C  CR16  0  -0.272   9.0031  -2.2931  -1.1878
 RIT  C34   C  CR16  0  -0.241   8.2641  -2.5536  -2.3352
 RIT  C35   C  CR16  0  -0.299   6.9094  -2.8378  -2.2411
 RIT  O41   O  OH1   0  -0.667   2.0580  -2.4871   0.1585
 RIT  C44   C  CH2   0  -0.520  -0.5245  -0.1192  -2.5971
 RIT  C45   C  CR6   0   0.133  -2.0152  -0.1755  -2.4229
 RIT  C48   C  CR16  0  -0.321  -2.6723   0.7465  -1.6109
 RIT  C49   C  CR16  0  -0.233  -4.0254   0.6156  -1.3304
 RIT  C50   C  CR16  0  -0.268  -4.7496  -0.4319  -1.8814
 RIT  C51   C  CR16  0  -0.241  -4.1139  -1.3411  -2.7177
 RIT  C52   C  CR16  0  -0.293  -2.7569  -1.2150  -2.9792
 RIT  N58   N  NH1   0  -0.643  -0.2554  -0.6265  -0.2192
 RIT  N20   N  NH1   0  -0.703  -3.2220  -0.9760   1.7261
 RIT  C19   C  CH1   0  -0.160  -1.8631  -0.5167   1.6020
 RIT  C18   C  C     0   0.568  -1.2568  -1.2649   0.4164
 RIT  O61   O  O     0  -0.477  -1.6592  -2.3718   0.0965
 RIT  C62   C  CH1   0  -0.227  -1.0663  -0.7133   2.9111
 RIT  C64   C  CH3   0  -0.664  -0.8456  -2.1801   3.2559
 RIT  C68   C  CH3   0  -0.672   0.2453   0.0637   2.9180
 RIT  N74   N  NT    0  -0.484  -5.4671  -0.7145   2.1595
 RIT  C75   C  CH2   0  -0.400  -6.6191   0.1063   2.4695
 RIT  O76   O  O     0  -0.553  -3.9939   0.9728   2.5770
 RIT  C77   C  CR5   0   0.340  -7.3885   0.5001   1.2454
 RIT  C80   C  CR15  0  -0.551  -8.5889  -0.0166   0.8770
 RIT  S81   S  S2    0   0.205  -9.0914   0.6691  -0.6112
 RIT  C82   C  CR5   0   0.100  -7.6423   1.6244  -0.6402
 RIT  N83   N  N     0  -0.389  -6.8712   1.4255   0.3783
 RIT  C85   C  CH1   0  -0.340  -7.3849   2.6266  -1.7231
 RIT  C86   C  CH3   0  -0.659  -7.6823   2.0713  -3.1127
 RIT  C90   C  CH3   0  -0.640  -8.1790   3.9077  -1.4577
 RIT  C95   C  CH3   0  -0.569  -5.7240  -2.0401   1.6419
 RIT  H1    H  HCR5  0   0.280   8.6965   2.6821   1.9000
 RIT  H4    H  HCR5  0   0.306   6.2204   3.9335   5.0143
 RIT  H61   H  HCH2  0   0.262   5.6956   2.8024  -0.1418
 RIT  H62A  H  HCH2  0   0.259   7.2026   1.8851  -0.0518
 RIT  H11   H  HNH1  0   0.393   4.3078  -1.0823   0.7886
 RIT  H12   H  HCH1  0   0.269   4.2447  -1.4416  -2.1458
 RIT  H13   H  HCH1  0   0.241   2.2752  -2.9213  -1.7916
 RIT  H141  H  HCH2  0   0.244   2.0380   0.0512  -1.1596
 RIT  H142  H  HCH2  0   0.259   1.9892  -0.7487  -2.7119
 RIT  H15   H  HCH1  0   0.268  -0.0994  -2.0314  -1.7147
 RIT  H261  H  HCH2  0   0.253   4.5302  -3.5263   0.0619
 RIT  H262  H  HCH2  0   0.255   4.4840  -3.8544  -1.6628
 RIT  H31   H  HCR6  0   0.244   6.5450  -2.6465   1.1122
 RIT  H32   H  HCR6  0   0.250   8.9456  -2.1283   0.9512
 RIT  H33   H  HCR6  0   0.251  10.0606  -2.0732  -1.2596
 RIT  H34   H  HCR6  0   0.251   8.7447  -2.5360  -3.3053
 RIT  H35   H  HCR6  0   0.243   6.3401  -3.0380  -3.1419
 RIT  HO4   H  HOH1  0   0.444   1.8528  -1.7097   0.6859
 RIT  H441  H  HCH2  0   0.249  -0.1680   0.9116  -2.5078
 RIT  H442  H  HCH2  0   0.258  -0.2374  -0.4714  -3.5903
 RIT  H48   H  HCR6  0   0.247  -2.1179   1.5730  -1.1805
 RIT  H49   H  HCR6  0   0.259  -4.5200   1.3194  -0.6730
 RIT  H50   H  HCR6  0   0.239  -5.8041  -0.5370  -1.6588
 RIT  H51   H  HCR6  0   0.249  -4.6736  -2.1563  -3.1586
 RIT  H52   H  HCR6  0   0.241  -2.2633  -1.9423  -3.6145
 RIT  H58   H  HNH1  0   0.394  -0.0773   0.3302   0.0506
 RIT  H20   H  HNH1  0   0.403  -3.4326  -1.8338   1.2419
 RIT  H19   H  HCH1  0   0.261  -1.8699   0.5541   1.3766
 RIT  H62   H  HCH1  0   0.245  -1.7017  -0.2705   3.6836
 RIT  H641  H  HCH3  0   0.215  -0.1305  -2.6519   2.5785
 RIT  H642  H  HCH3  0   0.234  -0.4447  -2.2750   4.2657
 RIT  H643  H  HCH3  0   0.232  -1.7731  -2.7526   3.2174
 RIT  H681  H  HCH3  0   0.245   0.6840   0.0586   3.9160
 RIT  H682  H  HCH3  0   0.205   0.9897  -0.3657   2.2446
 RIT  H683  H  HCH3  0   0.234   0.0981   1.1058   2.6274
 RIT  H751  H  HCH2  0   0.262  -7.2761  -0.4458   3.1450
 RIT  H752  H  HCH2  0   0.275  -6.2840   0.9950   3.0001
 RIT  H80   H  HCR5  0   0.303  -9.1836  -0.7558   1.3908
 RIT  H85   H  HCH1  0   0.264  -6.3196   2.8628  -1.6606
 RIT  H861  H  HCH3  0   0.224  -8.7416   1.8349  -3.2354
 RIT  H862  H  HCH3  0   0.245  -7.4275   2.8119  -3.8711
 RIT  H863  H  HCH3  0   0.240  -7.1068   1.1688  -3.3200
 RIT  H901  H  HCH3  0   0.239  -7.9547   4.3178  -0.4731
 RIT  H902  H  HCH3  0   0.240  -7.9325   4.6647  -2.2031
 RIT  H903  H  HCH3  0   0.224  -9.2532   3.7224  -1.5119
 RIT  H951  H  HCH3  0   0.251  -5.0952  -2.7886   2.1273
 RIT  H952  H  HCH3  0   0.268  -6.7557  -2.3112   1.8534
 RIT  H953  H  HCH3  0   0.241  -5.5829  -2.1123   0.5597
 RIT  C21   C  C     0   0.766  -4.2165  -0.1633   2.1656

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
 RIT  C1   C2    aromatic  1.359  0.020  1.359
 RIT  C1   N5    aromatic  1.364  0.020  1.364
 RIT  C1   H1    single    0.930  0.020  1.080
 RIT  C2   S3    aromatic  1.721  0.020  1.721
 RIT  C2   C6    single    1.485  0.020  1.485
 RIT  S3   C4    aromatic  1.717  0.020  1.717
 RIT  C4   N5    aromatic  1.293  0.020  1.293
 RIT  C4   H4    single    0.930  0.020  1.080
 RIT  C6   O7    single    1.426  0.020  1.426
 RIT  C6   H61   single    0.970  0.020  1.090
 RIT  C6   H62A  single    0.970  0.020  1.090
 RIT  O7   C10   single    1.342  0.020  1.342
 RIT  C10  N11   single    1.347  0.020  1.347
 RIT  C10  O24   double    1.212  0.020  1.212
 RIT  N11  C12   single    1.447  0.020  1.447
 RIT  N11  H11   single    0.860  0.020  1.020
 RIT  C12  C13   single    1.534  0.020  1.534
 RIT  C12  C26   single    1.535  0.020  1.535
 RIT  C12  H12   single    0.970  0.020  1.090
 RIT  C13  C14   single    1.526  0.020  1.526
 RIT  C13  O41   single    1.413  0.020  1.413
 RIT  C13  H13   single    0.970  0.020  1.090
 RIT  C14  C15   single    1.527  0.020  1.527
 RIT  C14  H141  single    0.970  0.020  1.090
 RIT  C14  H142  single    0.970  0.020  1.090
 RIT  C15  C44   single    1.542  0.020  1.542
 RIT  C15  N58   single    1.454  0.020  1.454
 RIT  C15  H15   single    0.970  0.020  1.090
 RIT  C18  C19   single    1.527  0.020  1.527
 RIT  C18  N58   single    1.347  0.020  1.347
 RIT  C18  O61   double    1.220  0.020  1.220
 RIT  C19  N20   single    1.440  0.020  1.440
 RIT  C19  C62   single    1.545  0.020  1.545
 RIT  C19  H19   single    0.970  0.020  1.090
 RIT  N20  C21   single    1.357  0.020  1.357
 RIT  N20  H20   single    0.860  0.020  1.020
 RIT  C21  N74   single    1.367  0.020  1.367
 RIT  C21  O76   double    1.229  0.020  1.229
 RIT  C26  C28   single    1.502  0.020  1.502
 RIT  C26  H261  single    0.970  0.020  1.090
 RIT  C26  H262  single    0.970  0.020  1.090
 RIT  C28  C31   aromatic  1.393  0.020  1.393
 RIT  C28  C35   aromatic  1.393  0.020  1.393
 RIT  C31  C32   aromatic  1.389  0.020  1.389
 RIT  C31  H31   single    0.930  0.020  1.080
 RIT  C32  C33   aromatic  1.388  0.020  1.388
 RIT  C32  H32   single    0.930  0.020  1.080
 RIT  C33  C34   aromatic  1.389  0.020  1.389
 RIT  C33  H33   single    0.930  0.020  1.080
 RIT  C34  C35   aromatic  1.387  0.020  1.387
 RIT  C34  H34   single    0.930  0.020  1.080
 RIT  C35  H35   single    0.930  0.020  1.080
 RIT  O41  HO4   single    0.850  0.020  0.980
 RIT  C44  C45   single    1.502  0.020  1.502
 RIT  C44  H441  single    0.970  0.020  1.090
 RIT  C44  H442  single    0.970  0.020  1.090
 RIT  C45  C48   aromatic  1.393  0.020  1.393
 RIT  C45  C52   aromatic  1.393  0.020  1.393
 RIT  C48  C49   aromatic  1.388  0.020  1.388
 RIT  C48  H48   single    0.930  0.020  1.080
 RIT  C49  C50   aromatic  1.388  0.020  1.388
 RIT  C49  H49   single    0.930  0.020  1.080
 RIT  C50  C51   aromatic  1.389  0.020  1.389
 RIT  C50  H50   single    0.930  0.020  1.080
 RIT  C51  C52   aromatic  1.388  0.020  1.388
 RIT  C51  H51   single    0.930  0.020  1.080
 RIT  C52  H52   single    0.930  0.020  1.080
 RIT  N58  H58   single    0.890  0.020  1.040
 RIT  C62  C64   single    1.523  0.020  1.523
 RIT  C62  C68   single    1.525  0.020  1.525
 RIT  C62  H62   single    0.970  0.020  1.090
 RIT  C64  H641  single    0.970  0.020  1.090
 RIT  C64  H642  single    0.970  0.020  1.090
 RIT  C64  H643  single    0.970  0.020  1.090
 RIT  C68  H681  single    0.970  0.020  1.090
 RIT  C68  H682  single    0.970  0.020  1.090
 RIT  C68  H683  single    0.970  0.020  1.090
 RIT  N74  C75   single    1.448  0.020  1.448
 RIT  N74  C95   single    1.446  0.020  1.446
 RIT  C75  C77   single    1.498  0.020  1.498
 RIT  C75  H751  single    0.970  0.020  1.090
 RIT  C75  H752  single    0.970  0.020  1.090
 RIT  C77  C80   aromatic  1.358  0.020  1.358
 RIT  C77  N83   aromatic  1.370  0.020  1.370
 RIT  C80  S81   aromatic  1.714  0.020  1.714
 RIT  C80  H80   single    0.930  0.020  1.080
 RIT  S81  C82   aromatic  1.736  0.020  1.736
 RIT  C82  N83   aromatic  1.293  0.020  1.293
 RIT  C82  C85   single    1.498  0.020  1.498
 RIT  C85  C86   single    1.526  0.020  1.526
 RIT  C85  C90   single    1.530  0.020  1.530
 RIT  C85  H85   single    0.970  0.020  1.090
 RIT  C86  H861  single    0.970  0.020  1.090
 RIT  C86  H862  single    0.970  0.020  1.090
 RIT  C86  H863  single    0.970  0.020  1.090
 RIT  C90  H901  single    0.970  0.020  1.090
 RIT  C90  H902  single    0.970  0.020  1.090
 RIT  C90  H903  single    0.970  0.020  1.090
 RIT  C95  H951  single    0.970  0.020  1.090
 RIT  C95  H952  single    0.970  0.020  1.090
 RIT  C95  H953  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
 RIT  H1    C1   N5    119.90  3.000
 RIT  H1    C1   C2    124.11  3.000
 RIT  N5    C1   C2    115.99  3.000
 RIT  C6    C2   S3    122.74  3.000
 RIT  C6    C2   C1    128.23  3.000
 RIT  S3    C2   C1    109.03  3.000
 RIT  C4    S3   C2     89.30  3.000
 RIT  H4    C4   N5    124.17  3.000
 RIT  H4    C4   S3    120.80  3.000
 RIT  N5    C4   S3    115.03  3.000
 RIT  C4    N5   C1    110.65  3.000
 RIT  H62A  C6   H61   107.93  3.000
 RIT  H62A  C6   O7    111.21  3.000
 RIT  H61   C6   O7    110.40  3.000
 RIT  H62A  C6   C2    109.03  3.000
 RIT  H61   C6   C2    111.01  3.000
 RIT  O7    C6   C2    107.28  3.000
 RIT  C10   O7   C6    116.65  3.000
 RIT  N11   C10  O24   126.10  3.000
 RIT  O24   C10  O7    123.54  3.000
 RIT  N11   C10  O7    110.35  3.000
 RIT  H11   N11  C12   116.99  3.000
 RIT  H11   N11  C10   117.13  3.000
 RIT  C12   N11  C10   123.12  3.000
 RIT  H12   C12  C26   108.49  3.000
 RIT  H12   C12  C13   107.69  3.000
 RIT  C26   C12  C13   112.02  3.000
 RIT  H12   C12  N11   107.68  3.000
 RIT  C26   C12  N11   110.35  3.000
 RIT  C13   C12  N11   110.46  3.000
 RIT  H13   C13  O41   105.79  3.000
 RIT  H13   C13  C14   107.80  3.000
 RIT  O41   C13  C14   113.64  3.000
 RIT  H13   C13  C12   107.14  3.000
 RIT  O41   C13  C12   110.98  3.000
 RIT  C14   C13  C12   111.08  3.000
 RIT  H142  C14  H141  105.88  3.000
 RIT  H142  C14  C15   109.20  3.000
 RIT  H141  C14  C15   109.33  3.000
 RIT  H142  C14  C13   107.28  3.000
 RIT  H141  C14  C13   110.77  3.000
 RIT  C15   C14  C13   114.03  3.000
 RIT  H15   C15  N58   107.07  3.000
 RIT  H15   C15  C44   108.17  3.000
 RIT  N58   C15  C44   109.44  3.000
 RIT  H15   C15  C14   109.70  3.000
 RIT  N58   C15  C14   110.68  3.000
 RIT  C44   C15  C14   111.64  3.000
 RIT  H262  C26  H261  106.92  3.000
 RIT  H262  C26  C28   110.30  3.000
 RIT  H261  C26  C28   110.32  3.000
 RIT  H262  C26  C12   108.36  3.000
 RIT  H261  C26  C12   109.31  3.000
 RIT  C28   C26  C12   111.49  3.000
 RIT  C35   C28  C31   118.43  3.000
 RIT  C35   C28  C26   120.50  3.000
 RIT  C31   C28  C26   121.01  3.000
 RIT  H31   C31  C32   119.51  3.000
 RIT  H31   C31  C28   119.56  3.000
 RIT  C32   C31  C28   120.92  3.000
 RIT  H32   C32  C33   120.09  3.000
 RIT  H32   C32  C31   119.81  3.000
 RIT  C33   C32  C31   120.09  3.000
 RIT  H33   C33  C34   120.19  3.000
 RIT  H33   C33  C32   120.28  3.000
 RIT  C34   C33  C32   119.53  3.000
 RIT  H34   C34  C35   119.84  3.000
 RIT  H34   C34  C33   120.05  3.000
 RIT  C35   C34  C33   120.11  3.000
 RIT  H35   C35  C34   119.61  3.000
 RIT  H35   C35  C28   119.48  3.000
 RIT  C34   C35  C28   120.91  3.000
 RIT  HO4   O41  C13   109.03  3.000
 RIT  H442  C44  H441  107.00  3.000
 RIT  H442  C44  C45   110.75  3.000
 RIT  H441  C44  C45   110.44  3.000
 RIT  H442  C44  C15   108.10  3.000
 RIT  H441  C44  C15   109.09  3.000
 RIT  C45   C44  C15   111.33  3.000
 RIT  C52   C45  C48   118.39  3.000
 RIT  C52   C45  C44   120.67  3.000
 RIT  C48   C45  C44   120.72  3.000
 RIT  H48   C48  C49   119.34  3.000
 RIT  H48   C48  C45   119.65  3.000
 RIT  C49   C48  C45   121.01  3.000
 RIT  H49   C49  C50   119.57  3.000
 RIT  H49   C49  C48   120.45  3.000
 RIT  C50   C49  C48   119.98  3.000
 RIT  H50   C50  C51   120.39  3.000
 RIT  H50   C50  C49   119.99  3.000
 RIT  C51   C50  C49   119.62  3.000
 RIT  H51   C51  C52   119.82  3.000
 RIT  H51   C51  C50   120.09  3.000
 RIT  C52   C51  C50   120.09  3.000
 RIT  H52   C52  C51   119.64  3.000
 RIT  H52   C52  C45   119.48  3.000
 RIT  C51   C52  C45   120.88  3.000
 RIT  H58   N58  C18   117.00  3.000
 RIT  H58   N58  C15   115.45  3.000
 RIT  C18   N58  C15   122.90  3.000
 RIT  H20   N20  C21   120.82  3.000
 RIT  H20   N20  C19   115.31  3.000
 RIT  C21   N20  C19   121.90  3.000
 RIT  H19   C19  C62   107.59  3.000
 RIT  H19   C19  C18   108.78  3.000
 RIT  C62   C19  C18   112.99  3.000
 RIT  H19   C19  N20   108.91  3.000
 RIT  C62   C19  N20   111.91  3.000
 RIT  C18   C19  N20   106.58  3.000
 RIT  O61   C18  C19   121.12  3.000
 RIT  O61   C18  N58   123.45  3.000
 RIT  C19   C18  N58   115.42  3.000
 RIT  H62   C62  C68   106.87  3.000
 RIT  H62   C62  C64   108.31  3.000
 RIT  C68   C62  C64   111.42  3.000
 RIT  H62   C62  C19   104.31  3.000
 RIT  C68   C62  C19   112.50  3.000
 RIT  C64   C62  C19   112.90  3.000
 RIT  H643  C64  H642  107.43  3.000
 RIT  H643  C64  H641  107.95  3.000
 RIT  H642  C64  H641  107.22  3.000
 RIT  H643  C64  C62   111.99  3.000
 RIT  H642  C64  C62   110.29  3.000
 RIT  H641  C64  C62   111.75  3.000
 RIT  H683  C68  H682  107.65  3.000
 RIT  H683  C68  H681  107.60  3.000
 RIT  H682  C68  H681  106.77  3.000
 RIT  H683  C68  C62   111.67  3.000
 RIT  H682  C68  C62   112.54  3.000
 RIT  H681  C68  C62   110.36  3.000
 RIT  C95   N74  C75   117.06  3.000
 RIT  C95   N74  C21   122.27  3.000
 RIT  C75   N74  C21   119.89  3.000
 RIT  H752  C75  H751  107.25  3.000
 RIT  H752  C75  C77   109.99  3.000
 RIT  H751  C75  C77   109.22  3.000
 RIT  H752  C75  N74   108.81  3.000
 RIT  H751  C75  N74   108.93  3.000
 RIT  C77   C75  N74   112.49  3.000
 RIT  N83   C77  C80   114.79  3.000
 RIT  N83   C77  C75   120.05  3.000
 RIT  C80   C77  C75   125.14  3.000
 RIT  H80   C80  S81   121.74  3.000
 RIT  H80   C80  C77   128.23  3.000
 RIT  S81   C80  C77   110.03  3.000
 RIT  C82   S81  C80    89.42  3.000
 RIT  C85   C82  N83   124.75  3.000
 RIT  C85   C82  S81   121.58  3.000
 RIT  N83   C82  S81   113.59  3.000
 RIT  C82   N83  C77   112.17  3.000
 RIT  H85   C85  C90   108.35  3.000
 RIT  H85   C85  C86   108.71  3.000
 RIT  C90   C85  C86   111.19  3.000
 RIT  H85   C85  C82   105.71  3.000
 RIT  C90   C85  C82   110.21  3.000
 RIT  C86   C85  C82   112.43  3.000
 RIT  H863  C86  H862  107.86  3.000
 RIT  H863  C86  H861  108.14  3.000
 RIT  H862  C86  H861  107.19  3.000
 RIT  H863  C86  C85   111.81  3.000
 RIT  H862  C86  C85   109.93  3.000
 RIT  H861  C86  C85   111.72  3.000
 RIT  H903  C90  H902  107.84  3.000
 RIT  H903  C90  H901  108.14  3.000
 RIT  H902  C90  H901  108.05  3.000
 RIT  H903  C90  C85   111.09  3.000
 RIT  H902  C90  C85   110.19  3.000
 RIT  H901  C90  C85   111.40  3.000
 RIT  H953  C95  H952  107.36  3.000
 RIT  H953  C95  H951  108.69  3.000
 RIT  H952  C95  H951  106.80  3.000
 RIT  H953  C95  N74   113.06  3.000
 RIT  H952  C95  N74   109.12  3.000
 RIT  H951  C95  N74   111.54  3.000
 RIT  O76   C21  N74   122.70  3.000
 RIT  O76   C21  N20   121.96  3.000
 RIT  N74   C21  N20   115.30  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
 RIT  CONST_01  C4    S3   C2   C1      0.00   0.0  0
 RIT  CONST_02  S3    C4   N5   C1      0.00   0.0  0
 RIT  CONST_03  C4    N5   C1   C2      0.00   0.0  0
 RIT  CONST_04  N5    C4   S3   C2      0.00   0.0  0
 RIT  CONST_05  N5    C1   C2   S3      0.00   0.0  0
 RIT  CONST_06  C33   C32  C31  C28     0.00   0.0  0
 RIT  CONST_07  C33   C34  C35  C28     0.00   0.0  0
 RIT  CONST_08  C34   C35  C28  C31     0.00   0.0  0
 RIT  CONST_09  C34   C33  C32  C31     0.00   0.0  0
 RIT  CONST_10  C35   C28  C31  C32     0.00   0.0  0
 RIT  CONST_11  C35   C34  C33  C32     0.00   0.0  0
 RIT  CONST_12  C50   C49  C48  C45     0.00   0.0  0
 RIT  CONST_13  C50   C51  C52  C45     0.00   0.0  0
 RIT  CONST_14  C51   C52  C45  C48     0.00   0.0  0
 RIT  CONST_15  C51   C50  C49  C48     0.00   0.0  0
 RIT  CONST_16  C52   C45  C48  C49     0.00   0.0  0
 RIT  CONST_17  C52   C51  C50  C49     0.00   0.0  0
 RIT  CONST_18  C82   S81  C80  C77     0.00   0.0  0
 RIT  CONST_19  S81   C82  N83  C77     0.00   0.0  0
 RIT  CONST_20  C82   N83  C77  C80     0.00   0.0  0
 RIT  CONST_21  N83   C82  S81  C80     0.00   0.0  0
 RIT  CONST_22  N83   C77  C80  S81     0.00   0.0  0
 RIT  CONST_23  C6    C2   S3   C4    180.00   0.0  0
 RIT  CONST_24  C6    C2   C1   N5    180.00   0.0  0
 RIT  CONST_25  C32   C31  C28  C26   180.00   0.0  0
 RIT  CONST_26  C34   C35  C28  C26   180.00   0.0  0
 RIT  CONST_27  C49   C48  C45  C44   180.00   0.0  0
 RIT  CONST_28  C51   C52  C45  C44   180.00   0.0  0
 RIT  CONST_29  S81   C80  C77  C75   180.00   0.0  0
 RIT  CONST_30  C82   N83  C77  C75   180.00   0.0  0
 RIT  CONST_31  C85   C82  N83  C77   180.00   0.0  0
 RIT  CONST_32  C85   C82  S81  C80   180.00   0.0  0
 RIT  CONST_33  H4    C4   N5   C1    180.00   0.0  0
 RIT  CONST_34  H1    C1   C2   S3    180.00   0.0  0
 RIT  CONST_35  H32   C32  C31  C28   180.00   0.0  0
 RIT  CONST_36  H34   C34  C35  C28   180.00   0.0  0
 RIT  CONST_37  H35   C35  C28  C31   180.00   0.0  0
 RIT  CONST_38  H33   C33  C32  C31   180.00   0.0  0
 RIT  CONST_39  H31   C31  C32  C33   180.00   0.0  0
 RIT  CONST_40  H49   C49  C48  C45   180.00   0.0  0
 RIT  CONST_41  H51   C51  C52  C45   180.00   0.0  0
 RIT  CONST_42  H52   C52  C45  C48   180.00   0.0  0
 RIT  CONST_43  H50   C50  C49  C48   180.00   0.0  0
 RIT  CONST_44  H48   C48  C49  C50   180.00   0.0  0
 RIT  CONST_45  H80   C80  S81  C82   180.00   0.0  0
 RIT  CONST_48  O76   C21  N20  C19     0.00   0.0  0
 RIT  CONST_49  O76   C21  N74  C75     0.00   0.0  0
 RIT  CONST_50  C95   N74  C21  O76   180.00   0.0  0
 RIT  CONST_51  C75   N74  C21  N20   180.00   0.0  0
 RIT  CONST_52  C95   N74  C21  N20     0.00   0.0  0
 RIT  CONST_53  N74   C21  N20  C19   180.00   0.0  0
 RIT  CONST_54  H58   N58  C18  C19     0.00   0.0  0
 RIT  CONST_55  H20   N20  C21  O76   180.00   0.0  0
 RIT  Var_01    O7    C6   C2   C1    121.36  30.0  2
 RIT  Var_02    C31   C28  C26  C12    94.70  30.0  2
 RIT  Var_03    C48   C45  C44  C15    91.06  30.0  2
 RIT  Var_04    C80   C77  C75  N74   106.08  30.0  2
 RIT  Var_05    C86   C85  C82  S81   -45.94  30.0  2
 RIT  Var_06    C77   C75  N74  C21   102.75  30.0  3
 RIT  Var_07    H861  C86  C85  C82    64.36  30.0  3
 RIT  Var_08    H901  C90  C85  C82    55.72  30.0  3
 RIT  Var_09    N11   C10  O7   C6   -177.61  30.0  3
 RIT  Var_10    C12   N11  C10  O7   -168.15  30.0  2
 RIT  Var_11    H641  C64  C62  C19    71.11  30.0  3
 RIT  Var_12    H681  C68  C62  C19   169.12  30.0  3
 RIT  Var_13    H951  C95  N74  C21    55.23  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
 RIT  chir_01  C12  N11  C13  C26  positiv
 RIT  chir_02  C13  O41  C12  C14  positiv
 RIT  chir_03  C15  N58  C44  C14  negativ
 RIT  chir_04  C19  N20  C18  C62  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
 RIT  plan-1  C1   0.020
 RIT  plan-1  C2   0.020
 RIT  plan-1  S3   0.020
 RIT  plan-1  C4   0.020
 RIT  plan-1  N5   0.020
 RIT  plan-1  C6   0.020
 RIT  plan-1  H1   0.020
 RIT  plan-1  H4   0.020
 RIT  plan-2  O7   0.020
 RIT  plan-2  C10  0.020
 RIT  plan-2  O24  0.020
 RIT  plan-2  N11  0.020
 RIT  plan-3  C75  0.020
 RIT  plan-3  C77  0.020
 RIT  plan-3  C80  0.020
 RIT  plan-3  S81  0.020
 RIT  plan-3  C82  0.020
 RIT  plan-3  N83  0.020
 RIT  plan-3  C85  0.020
 RIT  plan-3  H80  0.020
 RIT  plan-4  C26  0.020
 RIT  plan-4  C28  0.020
 RIT  plan-4  C31  0.020
 RIT  plan-4  C32  0.020
 RIT  plan-4  C33  0.020
 RIT  plan-4  C34  0.020
 RIT  plan-4  C35  0.020
 RIT  plan-4  H31  0.020
 RIT  plan-4  H32  0.020
 RIT  plan-4  H33  0.020
 RIT  plan-4  H34  0.020
 RIT  plan-4  H35  0.020
 RIT  plan-5  C44  0.020
 RIT  plan-5  C45  0.020
 RIT  plan-5  C48  0.020
 RIT  plan-5  C49  0.020
 RIT  plan-5  C50  0.020
 RIT  plan-5  C51  0.020
 RIT  plan-5  C52  0.020
 RIT  plan-5  H48  0.020
 RIT  plan-5  H49  0.020
 RIT  plan-5  H50  0.020
 RIT  plan-5  H51  0.020
 RIT  plan-5  H52  0.020
 RIT  plan-6  C15  0.020
 RIT  plan-6  N58  0.020
 RIT  plan-6  C19  0.020
 RIT  plan-6  C18  0.020
 RIT  plan-6  O61  0.020
 RIT  plan-6  H58  0.020
 RIT  plan-7  N20  0.020
 RIT  plan-7  C19  0.020
 RIT  plan-7  N74  0.020
 RIT  plan-7  C75  0.020
 RIT  plan-7  O76  0.020
 RIT  plan-7  C95  0.020
 RIT  plan-7  H20  0.020
 RIT  plan-7  C21  0.020

