DRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.47Å | |
| C8 | N13 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| N13 | RU | sing | 2.26Å | 2.04Å | |
| N2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | RU | sing | 2.21Å | 2.07Å | |
| C4 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| RU | N37 | sing | 2.32Å | 2.08Å | |
| RU | N26 | sing | 2.41Å | 2.08Å | |
| RU | ND1 | sing | 2.27Å | 2.06Å | |
| C36 | N37 | doub | 1.34Å | 1.36Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| N37 | C32 | sing | 1.33Å | 1.36Å | Aromatic |
| C35 | C34 | doub | 1.37Å | 1.38Å | Aromatic |
| N26 | C27 | doub | 1.33Å | 1.36Å | Aromatic |
| N26 | C31 | sing | 1.32Å | 1.36Å | Aromatic |
| C27 | C28 | sing | 1.37Å | 1.37Å | Aromatic |
| ND1 | CE1 | sing | 1.35Å | 1.32Å | Aromatic |
| ND1 | CG | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.48Å | 1.47Å | |
| C32 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
| CE1 | NE2 | doub | 1.35Å | 1.32Å | Aromatic |
| C28 | C29 | doub | 1.37Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| CG | CD2 | doub | 1.34Å | 1.35Å | Aromatic |
| NE2 | CD2 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 0.94Å | 1.08Å | |
| C4 | H2 | sing | 0.94Å | 1.08Å | |
| C5 | H3 | sing | 0.94Å | 1.08Å | |
| C6 | H4 | sing | 0.94Å | 1.08Å | |
| C9 | H5 | sing | 0.94Å | 1.08Å | |
| C10 | H6 | sing | 0.94Å | 1.08Å | |
| C11 | H7 | sing | 0.94Å | 1.08Å | |
| C12 | H8 | sing | 0.94Å | 1.08Å | |
| C27 | H9 | sing | 0.94Å | 1.08Å | |
| C28 | H10 | sing | 0.94Å | 1.08Å | |
| C29 | H11 | sing | 0.94Å | 1.08Å | |
| C30 | H12 | sing | 0.94Å | 1.08Å | |
| C33 | H13 | sing | 0.94Å | 1.08Å | |
| C34 | H14 | sing | 0.94Å | 1.08Å | |
| C35 | H15 | sing | 0.94Å | 1.08Å | |
| C36 | H16 | sing | 0.94Å | 1.08Å | |
| CG | H17 | sing | 0.94Å | 1.08Å | |
| CD2 | H18 | sing | 0.94Å | 1.08Å | |
| CE1 | H19 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 119.8° | 119.1° |
| C10 | C9 | C8 | 119.2° | 118.6° |
| C10 | C9 | H5 | 120.4° | 120.4° |
| C9 | C10 | H6 | 120.1° | 120.3° |
| C10 | C11 | C12 | 119.2° | 117.9° |
| C11 | C10 | H6 | 120.1° | 120.5° |
| C10 | C11 | H7 | 120.4° | 121.2° |
| C9 | C8 | C7 | 123.4° | 121.5° |
| C9 | C8 | N13 | 120.5° | 120.2° |
| C8 | C9 | H5 | 120.4° | 120.0° |
| C11 | C12 | N13 | 121.2° | 122.8° |
| C12 | C11 | H7 | 120.4° | 120.9° |
| C11 | C12 | H8 | 119.4° | 118.6° |
| C7 | C8 | N13 | 116.0° | 115.1° |
| C8 | C7 | C6 | 125.2° | 121.7° |
| C8 | C7 | N2 | 115.0° | 114.9° |
| C8 | N13 | C12 | 120.1° | 118.4° |
| C8 | N13 | RU | 114.8° | 86.2° |
| C7 | C6 | C5 | 120.2° | 118.7° |
| C6 | C7 | N2 | 119.8° | 121.0° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C6 | C5 | C4 | 120.7° | 119.1° |
| C6 | C5 | H3 | 119.7° | 120.3° |
| C5 | C6 | H4 | 119.9° | 120.3° |
| C12 | N13 | RU | 125.1° | 117.6° |
| N13 | C12 | H8 | 119.4° | 118.1° |
| C7 | N2 | C3 | 119.6° | 117.9° |
| C7 | N2 | RU | 114.3° | 95.3° |
| C5 | C4 | C3 | 117.7° | 118.1° |
| C5 | C4 | H2 | 121.1° | 121.0° |
| C4 | C5 | H3 | 119.6° | 120.5° |
| N13 | RU | N2 | 79.7° | 86.3° |
| N13 | RU | N37 | 98.5° | 98.0° |
| N13 | RU | N26 | 92.6° | 136.3° |
| N13 | RU | ND1 | 170.3° | 79.1° |
| C3 | N2 | RU | 126.0° | 132.3° |
| N2 | C3 | C4 | 122.0° | 123.1° |
| N2 | C3 | H1 | 119.0° | 118.0° |
| N2 | RU | N37 | 172.5° | 166.1° |
| N2 | RU | N26 | 94.1° | 99.6° |
| N2 | RU | ND1 | 91.0° | 95.3° |
| C4 | C3 | H1 | 119.0° | 118.7° |
| C3 | C4 | H2 | 121.2° | 120.9° |
| N37 | RU | N26 | 78.7° | 86.5° |
| N37 | RU | ND1 | 90.4° | 98.5° |
| RU | N37 | C36 | 125.9° | 136.5° |
| RU | N37 | C32 | 115.0° | 87.2° |
| N26 | RU | ND1 | 85.3° | 57.2° |
| RU | N26 | C27 | 124.4° | 118.0° |
| RU | N26 | C31 | 115.4° | 74.0° |
| RU | ND1 | CE1 | 142.8° | 123.3° |
| RU | ND1 | CG | 120.4° | 129.8° |
| N37 | C36 | C35 | 121.4° | 123.4° |
| C36 | N37 | C32 | 119.1° | 117.9° |
| N37 | C36 | H16 | 119.3° | 118.0° |
| C36 | C35 | C34 | 119.3° | 118.2° |
| C36 | C35 | H15 | 120.4° | 120.8° |
| C35 | C36 | H16 | 119.3° | 118.5° |
| N37 | C32 | C31 | 115.9° | 114.9° |
| N37 | C32 | C33 | 121.0° | 122.5° |
| C35 | C34 | C33 | 119.6° | 119.1° |
| C35 | C34 | H14 | 120.2° | 120.5° |
| C34 | C35 | H15 | 120.4° | 121.0° |
| C27 | N26 | C31 | 120.1° | 118.4° |
| N26 | C27 | C28 | 121.9° | 123.2° |
| N26 | C27 | H9 | 119.1° | 117.9° |
| N26 | C31 | C32 | 114.8° | 115.5° |
| N26 | C31 | C30 | 120.2° | 122.1° |
| C27 | C28 | C29 | 118.6° | 118.2° |
| C28 | C27 | H9 | 119.1° | 118.6° |
| C27 | C28 | H10 | 120.7° | 120.8° |
| CE1 | ND1 | CG | 96.6° | 103.8° |
| ND1 | CE1 | NE2 | 120.0° | 112.0° |
| ND1 | CE1 | H19 | 120.0° | 124.1° |
| ND1 | CG | CD2 | 115.5° | 110.0° |
| ND1 | CG | H17 | 122.3° | 124.7° |
| C31 | C32 | C33 | 123.1° | 122.3° |
| C32 | C31 | C30 | 125.0° | 122.4° |
| C32 | C33 | C34 | 119.6° | 118.8° |
| C32 | C33 | H13 | 120.2° | 120.5° |
| C34 | C33 | H13 | 120.2° | 120.7° |
| C33 | C34 | H14 | 120.2° | 120.4° |
| C31 | C30 | C29 | 118.7° | 118.8° |
| C31 | C30 | H12 | 120.7° | 120.4° |
| CE1 | NE2 | CD2 | 103.5° | 105.6° |
| NE2 | CE1 | H19 | 120.0° | 123.9° |
| C28 | C29 | C30 | 120.5° | 119.1° |
| C29 | C28 | H10 | 120.7° | 121.0° |
| C28 | C29 | H11 | 119.7° | 120.6° |
| C30 | C29 | H11 | 119.7° | 120.3° |
| C29 | C30 | H12 | 120.6° | 120.8° |
| CG | CD2 | NE2 | 104.3° | 108.6° |
| CD2 | CG | H17 | 122.2° | 125.2° |
| CG | CD2 | H18 | 127.8° | 125.7° |
| NE2 | CD2 | H18 | 127.8° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H6 | 180.0° | 178.2° |
| C10 | C9 | C8 | H5 | 180.0° | 168.7° |
| C9 | C10 | C11 | C12 | 0.0° | 3.1° |
| C10 | C9 | C8 | C7 | 179.9° | 176.2° |
| C10 | C9 | C8 | N13 | 0.6° | 17.2° |
| C9 | C10 | C11 | H7 | 180.0° | 178.1° |
| C11 | C10 | C9 | C8 | 0.2° | 8.5° |
| C10 | C11 | C12 | H7 | 180.0° | 178.8° |
| C10 | C11 | C12 | N13 | 0.2° | 6.1° |
| C11 | C10 | C9 | H5 | 179.8° | 177.1° |
| C10 | C11 | C12 | H8 | 179.7° | 178.2° |
| C9 | C8 | C7 | N13 | 179.4° | 160.0° |
| C9 | C8 | C7 | C6 | 0.7° | 119.9° |
| C9 | C8 | N13 | C12 | 0.9° | 20.0° |
| C9 | C8 | C7 | N2 | 179.9° | 77.7° |
| C9 | C8 | N13 | RU | 176.0° | 99.5° |
| C8 | C9 | C10 | H6 | 179.8° | 173.3° |
| C11 | C12 | N13 | C8 | 0.7° | 14.6° |
| C11 | C12 | N13 | H8 | 180.0° | 172.1° |
| C11 | C12 | N13 | RU | 175.9° | 86.9° |
| C12 | C11 | C10 | H6 | 180.0° | 178.7° |
| C8 | C7 | C6 | N2 | 179.3° | 161.4° |
| C8 | C7 | C6 | C5 | 179.6° | 176.9° |
| C7 | C8 | N13 | C12 | 179.7° | 179.7° |
| C7 | C8 | N13 | RU | 3.4° | 60.8° |
| C8 | C7 | N2 | C3 | 179.6° | 179.3° |
| C8 | C7 | N2 | RU | 4.1° | 35.0° |
| C8 | C7 | C6 | H4 | 0.4° | 14.0° |
| C7 | C8 | C9 | H5 | 0.0° | 15.1° |
| N13 | C8 | C7 | C6 | 179.8° | 80.1° |
| C8 | N13 | C12 | RU | 176.5° | 101.5° |
| N13 | C8 | C7 | N2 | 0.5° | 82.4° |
| C8 | N13 | RU | N2 | 4.3° | 29.6° |
| C8 | N13 | RU | N37 | 168.3° | 137.0° |
| C8 | N13 | RU | N26 | 89.4° | 129.7° |
| C8 | N13 | RU | ND1 | 11.9° | 125.8° |
| N13 | C8 | C9 | H5 | 179.4° | 174.2° |
| C8 | N13 | C12 | H8 | 179.3° | 173.3° |
| C7 | C6 | C5 | H4 | 180.0° | 169.1° |
| C7 | C6 | C5 | C4 | 0.2° | 7.8° |
| C6 | C7 | N2 | C3 | 0.2° | 16.8° |
| C6 | C7 | N2 | RU | 176.5° | 127.6° |
| C7 | C6 | C5 | H3 | 179.8° | 173.9° |
| C5 | C6 | C7 | N2 | 0.3° | 15.5° |
| C6 | C5 | C4 | H3 | 180.0° | 178.3° |
| C6 | C5 | C4 | C3 | 0.2° | 2.1° |
| C6 | C5 | C4 | H2 | 179.9° | 177.7° |
| C12 | N13 | RU | N2 | 179.0° | 149.9° |
| C12 | N13 | RU | N37 | 8.4° | 16.8° |
| C12 | N13 | RU | N26 | 87.3° | 110.1° |
| C12 | N13 | RU | ND1 | 164.8° | 114.0° |
| N13 | C12 | C11 | H7 | 179.8° | 175.0° |
| C7 | N2 | RU | N13 | 4.6° | 3.2° |
| C7 | N2 | C3 | RU | 175.8° | 128.4° |
| C7 | N2 | C3 | C4 | 0.1° | 10.9° |
| C7 | N2 | RU | N37 | 72.3° | 111.6° |
| C7 | N2 | RU | N26 | 87.4° | 133.1° |
| C7 | N2 | RU | ND1 | 172.7° | 75.5° |
| C7 | N2 | C3 | H1 | 179.9° | 173.7° |
| N2 | C7 | C6 | H4 | 179.7° | 175.4° |
| C5 | C4 | C3 | N2 | 0.1° | 3.6° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | H1 | 179.9° | 179.0° |
| C4 | C5 | C6 | H4 | 179.7° | 176.9° |
| N13 | RU | N2 | C3 | 179.4° | 139.1° |
| N13 | RU | N2 | N37 | 76.8° | 108.4° |
| N13 | RU | N2 | N26 | 91.9° | 136.3° |
| N13 | RU | N2 | ND1 | 177.3° | 78.7° |
| N13 | RU | N37 | N26 | 91.0° | 136.2° |
| N13 | RU | N37 | ND1 | 176.1° | 80.1° |
| N13 | RU | N26 | ND1 | 170.5° | 4.5° |
| N13 | RU | N37 | C36 | 90.6° | 1.4° |
| N13 | RU | N37 | C32 | 86.9° | 130.3° |
| N13 | RU | N26 | C27 | 82.6° | 116.0° |
| N13 | RU | N26 | C31 | 93.5° | 129.8° |
| N13 | RU | ND1 | CE1 | 52.5° | 63.3° |
| N13 | RU | ND1 | CG | 133.9° | 93.4° |
| RU | N13 | C12 | H8 | 4.1° | 85.2° |
| N2 | C3 | C4 | H1 | 180.0° | 175.3° |
| C3 | N2 | RU | N37 | 103.8° | 112.5° |
| C3 | N2 | RU | N26 | 88.7° | 2.8° |
| C3 | N2 | RU | ND1 | 3.3° | 60.4° |
| N2 | C3 | C4 | H2 | 179.9° | 176.1° |
| RU | N2 | C3 | C4 | 176.0° | 117.5° |
| N2 | RU | N37 | N26 | 15.4° | 116.7° |
| N2 | RU | N37 | ND1 | 100.5° | 172.9° |
| N2 | RU | N26 | ND1 | 90.6° | 90.2° |
| N2 | RU | N37 | C36 | 166.2° | 108.4° |
| N2 | RU | N37 | C32 | 11.3° | 122.6° |
| N2 | RU | N26 | C27 | 2.8° | 21.4° |
| N2 | RU | N26 | C31 | 173.3° | 135.5° |
| N2 | RU | ND1 | CE1 | 36.6° | 148.5° |
| N2 | RU | ND1 | CG | 149.8° | 8.3° |
| RU | N2 | C3 | H1 | 4.0° | 57.9° |
| C3 | C4 | C5 | H3 | 179.8° | 179.6° |
| N37 | RU | N26 | ND1 | 91.4° | 102.4° |
| RU | N37 | C36 | C32 | 177.5° | 118.5° |
| RU | N37 | C36 | C35 | 175.8° | 118.3° |
| N37 | RU | N26 | C27 | 179.2° | 146.1° |
| N37 | RU | N26 | C31 | 4.7° | 31.9° |
| N37 | RU | ND1 | CE1 | 150.7° | 33.2° |
| N37 | RU | ND1 | CG | 22.8° | 170.0° |
| RU | N37 | C32 | C31 | 3.0° | 40.6° |
| RU | N37 | C32 | C33 | 175.4° | 145.3° |
| RU | N37 | C36 | H16 | 4.2° | 59.3° |
| N26 | RU | N37 | C36 | 178.4° | 134.9° |
| N26 | RU | N37 | C32 | 4.1° | 5.9° |
| RU | N26 | C27 | C31 | 175.9° | 86.2° |
| RU | N26 | C27 | C28 | 175.4° | 81.8° |
| N26 | RU | ND1 | CE1 | 130.6° | 113.5° |
| N26 | RU | ND1 | CG | 55.8° | 89.7° |
| RU | N26 | C31 | C32 | 4.5° | 70.9° |
| RU | N26 | C31 | C30 | 175.3° | 111.7° |
| RU | N26 | C27 | H9 | 4.6° | 92.4° |
| ND1 | RU | N37 | C36 | 93.2° | 78.7° |
| ND1 | RU | N37 | C32 | 89.2° | 50.2° |
| ND1 | RU | N26 | C27 | 87.9° | 111.5° |
| ND1 | RU | N26 | C31 | 96.0° | 134.4° |
| RU | ND1 | CE1 | CG | 174.4° | 161.8° |
| RU | ND1 | CE1 | NE2 | 174.3° | 161.9° |
| RU | ND1 | CG | CD2 | 176.1° | 160.3° |
| RU | ND1 | CG | H17 | 3.9° | 20.4° |
| RU | ND1 | CE1 | H19 | 5.7° | 17.7° |
| N37 | C36 | C35 | H16 | 180.0° | 177.5° |
| N37 | C36 | C35 | C34 | 0.6° | 1.7° |
| C36 | N37 | C32 | C31 | 179.3° | 176.6° |
| C36 | N37 | C32 | C33 | 2.4° | 2.5° |
| N37 | C36 | C35 | H15 | 179.4° | 178.9° |
| C35 | C36 | N37 | C32 | 1.6° | 0.3° |
| C36 | C35 | C34 | H15 | 180.0° | 179.5° |
| C36 | C35 | C34 | C33 | 0.3° | 0.3° |
| C36 | C35 | C34 | H14 | 179.7° | 179.4° |
| N37 | C32 | C31 | N26 | 1.0° | 106.4° |
| N37 | C32 | C31 | C33 | 178.3° | 174.1° |
| N37 | C32 | C33 | C34 | 2.1° | 3.9° |
| N37 | C32 | C31 | C30 | 178.8° | 76.2° |
| N37 | C32 | C33 | H13 | 177.9° | 178.9° |
| C32 | N37 | C36 | H16 | 178.4° | 177.8° |
| C35 | C34 | C33 | C32 | 1.1° | 2.3° |
| C35 | C34 | C33 | H14 | 180.0° | 179.7° |
| C35 | C34 | C33 | H13 | 178.9° | 179.6° |
| C34 | C35 | C36 | H16 | 179.4° | 179.2° |
| N26 | C27 | C28 | H9 | 180.0° | 174.2° |
| C27 | N26 | C31 | C32 | 179.2° | 175.5° |
| C27 | N26 | C31 | C30 | 1.0° | 1.9° |
| N26 | C27 | C28 | C29 | 0.4° | 4.0° |
| N26 | C27 | C28 | H10 | 179.7° | 177.2° |
| C31 | N26 | C27 | C28 | 0.5° | 4.3° |
| N26 | C31 | C32 | C30 | 179.8° | 177.4° |
| N26 | C31 | C32 | C33 | 179.3° | 79.5° |
| N26 | C31 | C30 | C29 | 0.5° | 0.8° |
| C31 | N26 | C27 | H9 | 179.5° | 178.5° |
| N26 | C31 | C30 | H12 | 179.5° | 179.7° |
| C27 | C28 | C29 | H10 | 180.0° | 178.8° |
| C27 | C28 | C29 | C30 | 0.9° | 1.2° |
| C27 | C28 | C29 | H11 | 179.2° | 178.8° |
| ND1 | CE1 | NE2 | H19 | 180.0° | 179.6° |
| CE1 | ND1 | CG | CD2 | 0.0° | 0.1° |
| ND1 | CE1 | NE2 | CD2 | 0.1° | 0.0° |
| CE1 | ND1 | CG | H17 | 180.0° | 179.4° |
| CG | ND1 | CE1 | NE2 | 0.1° | 0.1° |
| ND1 | CG | CD2 | H17 | 180.0° | 179.3° |
| ND1 | CG | CD2 | NE2 | 0.1° | 0.2° |
| ND1 | CG | CD2 | H18 | 179.9° | 179.8° |
| CG | ND1 | CE1 | H19 | 179.9° | 179.5° |
| C31 | C32 | C33 | C34 | 179.7° | 177.5° |
| C32 | C31 | C30 | C29 | 179.7° | 178.0° |
| C32 | C31 | C30 | H12 | 0.3° | 3.1° |
| C31 | C32 | C33 | H13 | 0.3° | 5.3° |
| C32 | C33 | C34 | H13 | 180.0° | 177.2° |
| C33 | C32 | C31 | C30 | 0.5° | 97.9° |
| C32 | C33 | C34 | H14 | 179.0° | 178.0° |
| C33 | C34 | C35 | H15 | 179.6° | 179.8° |
| C31 | C30 | C29 | C28 | 0.4° | 1.1° |
| C31 | C30 | C29 | H12 | 180.0° | 178.9° |
| C31 | C30 | C29 | H11 | 179.6° | 179.0° |
| CE1 | NE2 | CD2 | CG | 0.1° | 0.1° |
| CE1 | NE2 | CD2 | H18 | 179.9° | 179.9° |
| C28 | C29 | C30 | H11 | 180.0° | 179.9° |
| C29 | C28 | C27 | H9 | 179.6° | 178.2° |
| C28 | C29 | C30 | H12 | 179.6° | 180.0° |
| C30 | C29 | C28 | H10 | 179.2° | 180.0° |
| CG | CD2 | NE2 | H18 | 180.0° | 180.0° |
| NE2 | CD2 | CG | H17 | 179.9° | 179.5° |
| CD2 | NE2 | CE1 | H19 | 179.9° | 179.6° |
| H1 | C3 | C4 | H2 | 0.1° | 0.8° |
| H2 | C4 | C5 | H3 | 0.1° | 0.6° |
| H3 | C5 | C6 | H4 | 0.3° | 4.8° |
| H5 | C9 | C10 | H6 | 0.2° | 4.7° |
| H6 | C10 | C11 | H7 | 0.0° | 0.1° |
| H7 | C11 | C12 | H8 | 0.3° | 3.0° |
| H9 | C27 | C28 | H10 | 0.3° | 3.0° |
| H10 | C28 | C29 | H11 | 0.8° | 0.0° |
| H11 | C29 | C30 | H12 | 0.4° | 0.1° |
| H13 | C33 | C34 | H14 | 1.0° | 0.7° |
| H14 | C34 | C35 | H15 | 0.3° | 0.1° |
| H15 | C35 | C36 | H16 | 0.6° | 1.3° |
| H17 | CG | CD2 | H18 | 0.1° | 0.5° |
