8IU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | N20 | sing | 1.37Å | 1.30Å | Aromatic |
| N19 | N20 | sing | 1.40Å | 1.44Å | Aromatic |
| N15 | C08 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C06 | sing | 1.37Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.54Å | |
| C08 | C07 | sing | 1.41Å | 1.35Å | Aromatic |
| C14 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.38Å | 1.43Å | |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | N05 | sing | 1.47Å | 1.32Å | |
| C21 | C22 | sing | 1.55Å | 1.55Å | |
| N05 | C04 | sing | 1.47Å | 1.65Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C03 | sing | 1.55Å | 1.54Å | |
| C04 | C03 | sing | 1.54Å | 1.31Å | |
| C03 | N02 | sing | 1.47Å | 1.55Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N02 | C23 | sing | 1.47Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 107.7° | 107.7° |
| C17 | C18 | N19 | 106.6° | 108.9° |
| C18 | C17 | H3 | 126.2° | 126.2° |
| C17 | C18 | H18 | 126.7° | 125.5° |
| C17 | C16 | N15 | 130.7° | 132.5° |
| C17 | C16 | N20 | 108.4° | 106.8° |
| C16 | C17 | H3 | 126.1° | 126.2° |
| C18 | N19 | N20 | 108.6° | 108.9° |
| N19 | C18 | H18 | 126.7° | 125.5° |
| N15 | C16 | N20 | 121.0° | 120.7° |
| C16 | N15 | C08 | 119.6° | 120.9° |
| C16 | N20 | N19 | 108.7° | 107.7° |
| C16 | N20 | C06 | 120.9° | 119.9° |
| N19 | N20 | C06 | 130.4° | 132.4° |
| N15 | C08 | C09 | 120.1° | 119.9° |
| N15 | C08 | C07 | 119.7° | 120.2° |
| N20 | C06 | C07 | 118.3° | 119.1° |
| N20 | C06 | N05 | 124.4° | 120.5° |
| C09 | C08 | C07 | 120.3° | 119.9° |
| C08 | C09 | C14 | 121.1° | 120.1° |
| C08 | C09 | C10 | 118.8° | 120.1° |
| C08 | C07 | C06 | 120.5° | 119.2° |
| C08 | C07 | H14 | 119.7° | 120.4° |
| C09 | C14 | C13 | 119.3° | 119.9° |
| C14 | C09 | C10 | 120.0° | 119.7° |
| C09 | C14 | H17 | 120.3° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.1° |
| C14 | C13 | H2 | 119.8° | 119.9° |
| C13 | C14 | H17 | 120.4° | 120.1° |
| C07 | C06 | N05 | 117.2° | 120.4° |
| C06 | C07 | H14 | 119.8° | 120.4° |
| C06 | N05 | C21 | 128.6° | 125.6° |
| C06 | N05 | C04 | 125.1° | 125.7° |
| C09 | C10 | C11 | 120.1° | 119.9° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.3° |
| C12 | C13 | H2 | 119.8° | 119.9° |
| C13 | C12 | H16 | 119.9° | 119.9° |
| N05 | C21 | C22 | 105.2° | 104.9° |
| C21 | N05 | C04 | 106.3° | 108.7° |
| N05 | C21 | H4 | 110.5° | 110.4° |
| N05 | C21 | H5 | 110.5° | 110.3° |
| C21 | C22 | C03 | 103.0° | 101.6° |
| C22 | C21 | H4 | 110.5° | 110.4° |
| C22 | C21 | H5 | 110.5° | 110.3° |
| C21 | C22 | H6 | 111.0° | 111.0° |
| C21 | C22 | H7 | 111.1° | 111.0° |
| N05 | C04 | C03 | 107.7° | 107.3° |
| N05 | C04 | H12 | 109.9° | 109.8° |
| N05 | C04 | H13 | 109.9° | 110.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H15 | 120.0° | 120.0° |
| C12 | C11 | H15 | 120.0° | 119.9° |
| C11 | C12 | H16 | 120.0° | 119.8° |
| C22 | C03 | C04 | 102.6° | 102.9° |
| C22 | C03 | N02 | 107.2° | 110.7° |
| C03 | C22 | H6 | 111.1° | 111.0° |
| C03 | C22 | H7 | 111.1° | 111.0° |
| C22 | C03 | H11 | 110.4° | 110.7° |
| C04 | C03 | N02 | 111.6° | 110.7° |
| C04 | C03 | H11 | 114.3° | 110.9° |
| C03 | C04 | H12 | 109.9° | 109.9° |
| C03 | C04 | H13 | 109.9° | 109.9° |
| C03 | N02 | C01 | 108.5° | 111.0° |
| C03 | N02 | C23 | 110.4° | 111.0° |
| N02 | C03 | H11 | 110.4° | 110.6° |
| C01 | N02 | C23 | 106.6° | 111.0° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.4° | 109.5° |
| N02 | C01 | H10 | 109.5° | 109.4° |
| N02 | C23 | H19 | 109.5° | 109.4° |
| N02 | C23 | H20 | 109.5° | 109.5° |
| N02 | C23 | H21 | 109.4° | 109.5° |
| H4 | C21 | H5 | 109.5° | 110.4° |
| H6 | C22 | H7 | 109.5° | 110.9° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.8° |
| H19 | C23 | H20 | 109.5° | 109.4° |
| H19 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H3 | 180.0° | 179.7° |
| C17 | C18 | N19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 179.9° | 179.9° |
| C18 | C17 | C16 | N20 | 0.4° | 0.0° |
| C17 | C18 | N19 | N20 | 0.2° | 0.0° |
| C16 | C17 | C18 | N19 | 0.1° | 0.0° |
| C17 | C16 | N15 | N20 | 179.4° | 179.9° |
| C17 | C16 | N20 | N19 | 0.5° | 0.1° |
| C17 | C16 | N15 | C08 | 179.8° | 180.0° |
| C17 | C16 | N20 | C06 | 179.7° | 179.9° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C18 | N19 | N20 | C16 | 0.5° | 0.1° |
| C18 | N19 | N20 | C06 | 179.8° | 179.9° |
| N19 | C18 | C17 | H3 | 179.9° | 179.7° |
| N15 | C16 | N20 | N19 | 179.9° | 180.0° |
| N15 | C16 | N20 | C06 | 0.1° | 0.0° |
| C16 | N15 | C08 | C09 | 179.3° | 180.0° |
| C16 | N15 | C08 | C07 | 0.1° | 0.1° |
| N15 | C16 | C17 | H3 | 0.1° | 0.4° |
| C16 | N20 | N19 | C06 | 179.7° | 180.0° |
| N20 | C16 | N15 | C08 | 0.3° | 0.1° |
| C16 | N20 | C06 | C07 | 0.3° | 0.0° |
| C16 | N20 | C06 | N05 | 178.7° | 180.0° |
| N20 | C16 | C17 | H3 | 179.6° | 179.7° |
| N19 | N20 | C06 | C07 | 179.5° | 180.0° |
| N19 | N20 | C06 | N05 | 1.0° | 0.0° |
| N20 | N19 | C18 | H18 | 179.8° | 180.0° |
| N15 | C08 | C09 | C07 | 179.2° | 179.9° |
| N15 | C08 | C09 | C14 | 55.7° | 179.9° |
| N15 | C08 | C07 | C06 | 0.3° | 0.1° |
| N15 | C08 | C09 | C10 | 123.4° | 0.2° |
| N15 | C08 | C07 | H14 | 179.8° | 179.9° |
| N20 | C06 | C07 | C08 | 0.5° | 0.0° |
| N20 | C06 | C07 | N05 | 178.6° | 180.0° |
| N20 | C06 | N05 | C21 | 2.8° | 0.1° |
| N20 | C06 | N05 | C04 | 175.2° | 179.9° |
| N20 | C06 | C07 | H14 | 179.6° | 180.0° |
| C08 | C09 | C14 | C10 | 179.1° | 180.0° |
| C08 | C09 | C14 | C13 | 179.9° | 179.4° |
| C09 | C08 | C07 | C06 | 178.9° | 179.9° |
| C08 | C09 | C10 | C11 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 0.0° | 0.4° |
| C09 | C08 | C07 | H14 | 1.0° | 0.0° |
| C08 | C09 | C14 | H17 | 0.0° | 0.0° |
| C07 | C08 | C09 | C14 | 125.1° | 0.0° |
| C08 | C07 | C06 | H14 | 180.0° | 180.0° |
| C08 | C07 | C06 | N05 | 179.0° | 180.0° |
| C07 | C08 | C09 | C10 | 55.8° | 180.0° |
| C09 | C14 | C13 | H17 | 180.0° | 179.4° |
| C09 | C14 | C13 | C12 | 0.4° | 0.9° |
| C14 | C09 | C10 | C11 | 0.8° | 0.1° |
| C14 | C09 | C10 | H1 | 179.1° | 179.7° |
| C09 | C14 | C13 | H2 | 179.6° | 179.8° |
| C13 | C14 | C09 | C10 | 0.9° | 0.5° |
| C14 | C13 | C12 | H2 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H16 | 179.8° | 180.0° |
| C07 | C06 | N05 | C21 | 178.7° | 180.0° |
| C07 | C06 | N05 | C04 | 3.3° | 0.1° |
| C06 | N05 | C21 | C04 | 178.3° | 179.9° |
| C06 | N05 | C21 | C22 | 161.9° | 155.8° |
| C06 | N05 | C04 | C03 | 172.6° | 178.9° |
| C06 | N05 | C21 | H4 | 78.7° | 36.9° |
| C06 | N05 | C21 | H5 | 42.6° | 85.4° |
| C06 | N05 | C04 | H12 | 67.7° | 61.7° |
| C06 | N05 | C04 | H13 | 52.9° | 59.3° |
| N05 | C06 | C07 | H14 | 1.0° | 0.1° |
| C09 | C10 | C11 | H1 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 0.2° | 0.4° |
| C09 | C10 | C11 | H15 | 179.8° | 179.7° |
| C10 | C09 | C14 | H17 | 179.1° | 179.9° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H16 | 180.0° | 179.5° |
| C13 | C12 | C11 | H15 | 179.7° | 180.0° |
| C12 | C13 | C14 | H17 | 179.6° | 179.7° |
| N05 | C21 | C22 | H4 | 119.3° | 118.9° |
| N05 | C21 | C22 | H5 | 119.3° | 118.8° |
| N05 | C21 | C22 | C03 | 33.9° | 37.0° |
| C21 | N05 | C04 | C03 | 9.0° | 1.0° |
| N05 | C21 | H4 | H5 | 122.0° | 122.3° |
| N05 | C21 | C22 | H6 | 152.8° | 155.0° |
| N05 | C21 | C22 | H7 | 85.1° | 81.1° |
| C21 | N05 | C04 | H12 | 110.7° | 118.4° |
| C21 | N05 | C04 | H13 | 128.7° | 120.5° |
| C22 | C21 | N05 | C04 | 16.4° | 24.1° |
| C21 | C22 | C03 | H6 | 118.9° | 118.1° |
| C21 | C22 | C03 | H7 | 119.0° | 118.1° |
| C21 | C22 | C03 | C04 | 39.2° | 35.5° |
| C21 | C22 | C03 | N02 | 156.9° | 153.9° |
| C22 | C21 | H4 | H5 | 122.0° | 122.2° |
| C21 | C22 | H6 | H7 | 123.0° | 123.9° |
| C21 | C22 | C03 | H11 | 82.9° | 83.1° |
| N05 | C04 | C03 | C22 | 29.4° | 22.2° |
| N05 | C04 | C03 | H12 | 119.7° | 119.4° |
| N05 | C04 | C03 | H13 | 119.7° | 119.6° |
| N05 | C04 | C03 | N02 | 143.9° | 140.6° |
| C04 | N05 | C21 | H4 | 102.9° | 143.0° |
| C04 | N05 | C21 | H5 | 135.7° | 94.7° |
| N05 | C04 | C03 | H11 | 90.1° | 96.2° |
| N05 | C04 | H12 | H13 | 120.8° | 121.2° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | H16 | 179.7° | 179.4° |
| C12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C11 | C12 | C13 | H2 | 179.8° | 179.9° |
| C22 | C03 | C04 | N02 | 114.5° | 118.4° |
| C22 | C03 | C04 | H11 | 119.4° | 118.4° |
| C22 | C03 | N02 | H11 | 120.3° | 123.1° |
| C22 | C03 | N02 | C01 | 75.9° | 61.4° |
| C22 | C03 | N02 | C23 | 167.7° | 174.6° |
| C03 | C22 | C21 | H4 | 85.5° | 155.9° |
| C03 | C22 | C21 | H5 | 153.2° | 81.8° |
| C03 | C22 | H6 | H7 | 123.0° | 123.9° |
| C22 | C03 | C04 | H12 | 90.4° | 141.6° |
| C22 | C03 | C04 | H13 | 149.1° | 97.4° |
| C04 | C03 | N02 | H11 | 128.2° | 123.3° |
| C04 | C03 | N02 | C01 | 172.5° | 175.0° |
| C04 | C03 | N02 | C23 | 56.1° | 61.0° |
| C04 | C03 | C22 | H6 | 158.2° | 153.6° |
| C04 | C03 | C22 | H7 | 79.8° | 82.6° |
| C03 | C04 | H12 | H13 | 120.8° | 121.0° |
| C03 | N02 | C01 | C23 | 118.9° | 124.0° |
| N02 | C03 | C22 | H6 | 84.2° | 88.1° |
| N02 | C03 | C22 | H7 | 37.9° | 35.8° |
| C03 | N02 | C01 | H8 | 180.0° | 60.0° |
| C03 | N02 | C01 | H9 | 60.0° | 180.0° |
| C03 | N02 | C01 | H10 | 60.0° | 60.0° |
| N02 | C03 | C04 | H12 | 24.1° | 100.0° |
| N02 | C03 | C04 | H13 | 96.4° | 21.0° |
| C03 | N02 | C23 | H19 | 180.0° | 60.1° |
| C03 | N02 | C23 | H20 | 60.0° | 180.0° |
| C03 | N02 | C23 | H21 | 60.0° | 60.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H10 | 120.0° | 119.9° |
| N02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | N02 | C03 | H11 | 44.4° | 61.7° |
| C01 | N02 | C23 | H19 | 62.4° | 63.9° |
| C01 | N02 | C23 | H20 | 177.6° | 56.0° |
| C01 | N02 | C23 | H21 | 57.6° | 176.0° |
| C23 | N02 | C01 | H8 | 61.1° | 176.1° |
| C23 | N02 | C01 | H9 | 58.9° | 56.0° |
| C23 | N02 | C01 | H10 | 178.9° | 64.0° |
| C23 | N02 | C03 | H11 | 72.1° | 62.3° |
| N02 | C23 | H19 | H20 | 120.0° | 120.0° |
| N02 | C23 | H19 | H21 | 120.0° | 120.0° |
| N02 | C23 | H20 | H21 | 120.0° | 120.0° |
| H1 | C10 | C11 | H15 | 0.2° | 0.1° |
| H2 | C13 | C12 | H16 | 0.2° | 0.6° |
| H2 | C13 | C14 | H17 | 0.3° | 0.4° |
| H3 | C17 | C18 | H18 | 0.1° | 0.3° |
| H4 | C21 | C22 | H6 | 33.5° | 86.0° |
| H4 | C21 | C22 | H7 | 155.6° | 37.8° |
| H5 | C21 | C22 | H6 | 87.9° | 36.2° |
| H5 | C21 | C22 | H7 | 34.2° | 160.1° |
| H6 | C22 | C03 | H11 | 36.1° | 35.0° |
| H7 | C22 | C03 | H11 | 158.1° | 158.9° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C03 | C04 | H12 | 150.2° | 23.2° |
| H11 | C03 | C04 | H13 | 29.7° | 144.2° |
| H15 | C11 | C12 | H16 | 0.3° | 0.5° |
| H19 | C23 | H20 | H21 | 120.0° | 120.0° |
