924
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.39Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C2 | C28 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| S7 | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | S7 | sing | 1.75Å | 1.72Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | C28 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.45Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| N14 | C13 | sing | 1.40Å | 1.40Å | |
| C15 | N14 | sing | 1.46Å | 1.45Å | |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.48Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | N14 | sing | 1.35Å | 1.38Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C21 | C19 | sing | 1.51Å | 1.50Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.51Å | 1.49Å | |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | H181 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 109.5° | 120.0° |
| C2 | N1 | HN1A | 109.5° | 120.0° |
| N1 | C2 | C28 | 121.9° | 119.7° |
| N1 | C2 | N3 | 118.0° | 119.7° |
| HN1 | N1 | HN1A | 109.4° | 120.0° |
| C28 | C2 | N3 | 120.1° | 120.6° |
| C2 | C28 | C9 | 130.8° | 130.2° |
| C2 | C28 | C6 | 117.8° | 117.9° |
| C2 | N3 | C4 | 119.7° | 122.2° |
| N3 | C4 | C5 | 125.5° | 121.2° |
| N3 | C4 | H4 | 117.3° | 119.4° |
| C5 | C4 | H4 | 117.3° | 119.4° |
| C4 | C5 | H5 | 122.9° | 120.3° |
| C4 | C5 | C6 | 114.1° | 119.5° |
| H5 | C5 | C6 | 122.9° | 120.2° |
| C5 | C6 | S7 | 124.8° | 131.3° |
| C5 | C6 | C28 | 122.9° | 118.7° |
| C6 | S7 | C8 | 91.4° | 92.4° |
| S7 | C6 | C28 | 112.3° | 110.0° |
| S7 | C8 | H8 | 123.7° | 124.4° |
| S7 | C8 | C9 | 112.7° | 111.3° |
| H8 | C8 | C9 | 123.6° | 124.3° |
| C8 | C9 | C28 | 112.2° | 114.4° |
| C8 | C9 | C10 | 117.5° | 122.8° |
| C28 | C9 | C10 | 130.3° | 122.7° |
| C9 | C28 | C6 | 111.4° | 111.9° |
| C9 | C10 | C11 | 119.3° | 120.3° |
| C9 | C10 | C18 | 120.2° | 120.2° |
| C10 | C11 | H11 | 119.3° | 120.0° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C11 | C10 | C18 | 120.4° | 119.5° |
| H11 | C11 | C12 | 119.3° | 119.9° |
| C11 | C12 | H12 | 121.3° | 119.8° |
| C11 | C12 | C13 | 117.3° | 120.4° |
| H12 | C12 | C13 | 121.4° | 119.7° |
| C12 | C13 | C17 | 121.7° | 119.3° |
| C12 | C13 | N14 | 129.0° | 129.2° |
| C17 | C13 | N14 | 109.3° | 111.5° |
| C13 | C17 | C16 | 112.1° | 108.6° |
| C13 | C17 | C18 | 121.3° | 120.5° |
| C13 | N14 | C15 | 109.3° | 110.1° |
| C13 | N14 | C19 | 124.4° | 125.0° |
| N14 | C15 | C16 | 107.2° | 105.2° |
| N14 | C15 | H15 | 110.0° | 110.3° |
| C15 | N14 | C19 | 124.7° | 124.9° |
| N14 | C15 | H181 | 110.0° | 110.3° |
| C16 | C15 | H15 | 110.0° | 110.3° |
| C15 | C16 | C17 | 102.0° | 104.6° |
| C15 | C16 | H16 | 111.3° | 110.4° |
| C16 | C15 | H181 | 110.0° | 110.3° |
| C15 | C16 | H19 | 111.3° | 110.4° |
| H15 | C15 | H181 | 109.5° | 110.3° |
| C17 | C16 | H16 | 111.3° | 110.4° |
| C16 | C17 | C18 | 126.6° | 130.9° |
| C17 | C16 | H19 | 111.3° | 110.4° |
| H16 | C16 | H19 | 109.4° | 110.5° |
| C17 | C18 | C10 | 117.9° | 120.1° |
| C17 | C18 | H18 | 121.1° | 119.9° |
| C10 | C18 | H18 | 121.0° | 120.0° |
| N14 | C19 | O20 | 124.7° | 120.1° |
| N14 | C19 | C21 | 114.8° | 120.0° |
| O20 | C19 | C21 | 120.5° | 120.0° |
| C19 | C21 | H21 | 109.6° | 109.5° |
| C19 | C21 | H21A | 109.6° | 109.4° |
| C19 | C21 | C22 | 109.0° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | C22 | 109.6° | 109.5° |
| H21A | C21 | C22 | 109.6° | 109.4° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C21 | C22 | C27 | 120.6° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | C27 | 119.5° | 120.0° |
| H23 | C23 | C24 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| H24 | C24 | C25 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.1° |
| C26 | C25 | H25 | 120.0° | 119.9° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C27 | C26 | H26 | 120.1° | 120.0° |
| C26 | C27 | C22 | 120.4° | 120.0° |
| C26 | C27 | H27 | 119.8° | 120.0° |
| C22 | C27 | H27 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | HN1A | 120.0° | 179.7° |
| N1 | C2 | C28 | N3 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 180.0° | 180.0° |
| N1 | C2 | C28 | C9 | 0.5° | 0.7° |
| N1 | C2 | C28 | C6 | 179.9° | 179.7° |
| HN1 | N1 | C2 | C28 | 180.0° | 22.1° |
| HN1 | N1 | C2 | N3 | 0.0° | 157.6° |
| HN1A | N1 | C2 | C28 | 60.0° | 158.2° |
| HN1A | N1 | C2 | N3 | 120.0° | 22.2° |
| C28 | C2 | N3 | C4 | 0.0° | 0.3° |
| C2 | C28 | C6 | C5 | 0.1° | 0.6° |
| C2 | C28 | C6 | S7 | 179.7° | 179.7° |
| C2 | C28 | C9 | C8 | 179.9° | 179.6° |
| C2 | C28 | C9 | C6 | 179.6° | 179.1° |
| C2 | C28 | C9 | C10 | 2.6° | 0.7° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | H4 | 179.8° | 180.0° |
| N3 | C2 | C28 | C9 | 179.5° | 179.6° |
| N3 | C2 | C28 | C6 | 0.1° | 0.6° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C5 | H5 | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | S7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C28 | 0.1° | 0.4° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H5 | C5 | C6 | S7 | 0.3° | 0.1° |
| H5 | C5 | C6 | C28 | 179.9° | 179.7° |
| C5 | C6 | S7 | C28 | 179.7° | 179.6° |
| C5 | C6 | S7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C28 | C9 | 179.6° | 179.8° |
| C6 | S7 | C8 | H8 | 179.5° | 179.9° |
| C6 | S7 | C8 | C9 | 0.5° | 0.0° |
| S7 | C6 | C28 | C9 | 0.7° | 0.5° |
| S7 | C8 | H8 | C9 | 180.0° | 180.0° |
| S7 | C8 | C9 | C28 | 0.2° | 0.2° |
| S7 | C8 | C9 | C10 | 177.9° | 180.0° |
| C8 | S7 | C6 | C28 | 0.7° | 0.3° |
| H8 | C8 | C9 | C28 | 179.8° | 179.8° |
| H8 | C8 | C9 | C10 | 2.1° | 0.1° |
| C8 | C9 | C28 | C10 | 177.3° | 179.7° |
| C8 | C9 | C10 | C11 | 114.5° | 122.9° |
| C8 | C9 | C10 | C18 | 63.0° | 56.8° |
| C8 | C9 | C28 | C6 | 0.3° | 0.5° |
| C28 | C9 | C10 | C11 | 62.7° | 57.4° |
| C28 | C9 | C10 | C18 | 119.8° | 122.9° |
| C9 | C10 | C11 | C18 | 177.4° | 179.7° |
| C9 | C10 | C11 | H11 | 2.7° | 0.0° |
| C9 | C10 | C11 | C12 | 177.3° | 179.9° |
| C9 | C10 | C18 | C17 | 177.7° | 179.8° |
| C9 | C10 | C18 | H18 | 2.3° | 0.2° |
| C10 | C9 | C28 | C6 | 177.0° | 179.8° |
| C10 | C11 | H11 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C18 | C17 | 0.3° | 0.5° |
| C11 | C10 | C18 | H18 | 179.7° | 179.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C10 | C18 | 179.8° | 179.7° |
| C11 | C12 | H12 | C13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C17 | 0.5° | 0.1° |
| C11 | C12 | C13 | N14 | 179.9° | 179.9° |
| C12 | C11 | C10 | C18 | 0.2° | 0.2° |
| H12 | C12 | C13 | C17 | 179.5° | 180.0° |
| H12 | C12 | C13 | N14 | 0.1° | 0.0° |
| C12 | C13 | C17 | N14 | 179.5° | 180.0° |
| C12 | C13 | N14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C17 | C16 | 179.9° | 180.0° |
| C12 | C13 | C17 | C18 | 1.0° | 0.2° |
| C12 | C13 | N14 | C19 | 13.6° | 0.1° |
| C17 | C13 | N14 | C15 | 0.6° | 0.0° |
| C13 | C17 | C16 | C15 | 0.4° | 0.0° |
| C13 | C17 | C16 | C18 | 178.8° | 179.7° |
| C13 | C17 | C16 | H16 | 118.4° | 118.8° |
| C13 | C17 | C18 | C10 | 0.9° | 0.5° |
| C13 | C17 | C18 | H18 | 179.1° | 179.9° |
| C17 | C13 | N14 | C19 | 167.0° | 179.9° |
| C13 | C17 | C16 | H19 | 119.2° | 118.7° |
| C13 | N14 | C15 | C19 | 166.3° | 179.9° |
| C13 | N14 | C15 | C16 | 0.4° | 0.0° |
| C13 | N14 | C15 | H15 | 119.3° | 118.9° |
| N14 | C13 | C17 | C16 | 0.6° | 0.0° |
| N14 | C13 | C17 | C18 | 179.5° | 179.8° |
| C13 | N14 | C19 | O20 | 19.0° | 180.0° |
| C13 | N14 | C19 | C21 | 162.7° | 0.1° |
| C13 | N14 | C15 | H181 | 120.0° | 119.0° |
| N14 | C15 | C16 | H15 | 119.7° | 119.0° |
| N14 | C15 | C16 | H181 | 119.6° | 118.9° |
| N14 | C15 | H15 | H181 | 121.0° | 122.1° |
| N14 | C15 | C16 | C17 | 0.0° | 0.0° |
| N14 | C15 | C16 | H16 | 118.8° | 118.8° |
| C15 | N14 | C19 | O20 | 176.8° | 0.1° |
| C15 | N14 | C19 | C21 | 1.6° | 180.0° |
| N14 | C15 | C16 | H19 | 118.8° | 118.7° |
| C16 | C15 | H15 | H181 | 121.0° | 122.1° |
| C15 | C16 | C17 | H16 | 118.8° | 118.8° |
| C15 | C16 | C17 | H19 | 118.8° | 118.8° |
| C15 | C16 | H16 | H19 | 123.4° | 122.4° |
| C15 | C16 | C17 | C18 | 179.2° | 179.8° |
| C16 | C15 | N14 | C19 | 166.7° | 180.0° |
| H15 | C15 | C16 | C17 | 119.7° | 118.9° |
| H15 | C15 | C16 | H16 | 0.8° | 0.2° |
| H15 | C15 | N14 | C19 | 47.0° | 61.0° |
| H15 | C15 | C16 | H19 | 121.5° | 122.3° |
| C17 | C16 | H16 | H19 | 123.4° | 122.4° |
| C16 | C17 | C18 | C10 | 179.6° | 179.8° |
| C16 | C17 | C18 | H18 | 0.5° | 0.2° |
| C17 | C16 | C15 | H181 | 119.6° | 119.0° |
| H16 | C16 | C17 | C18 | 60.3° | 61.5° |
| H16 | C16 | C15 | H181 | 121.5° | 122.3° |
| C17 | C18 | C10 | H18 | 180.0° | 179.5° |
| C18 | C17 | C16 | H19 | 62.0° | 61.0° |
| N14 | C19 | O20 | C21 | 178.3° | 180.0° |
| N14 | C19 | C21 | H21 | 21.1° | 60.0° |
| N14 | C19 | C21 | H21A | 141.2° | 60.0° |
| N14 | C19 | C21 | C22 | 98.8° | 180.0° |
| C19 | N14 | C15 | H181 | 73.7° | 61.1° |
| O20 | C19 | C21 | H21 | 160.5° | 120.0° |
| O20 | C19 | C21 | H21A | 40.3° | 120.0° |
| O20 | C19 | C21 | C22 | 79.6° | 0.0° |
| C19 | C21 | H21 | H21A | 120.3° | 120.0° |
| C19 | C21 | H21 | C22 | 119.5° | 120.0° |
| C19 | C21 | H21A | C22 | 119.5° | 120.0° |
| C19 | C21 | C22 | C23 | 108.9° | 90.0° |
| C19 | C21 | C22 | C27 | 70.8° | 90.3° |
| H21 | C21 | H21A | C22 | 120.2° | 120.0° |
| H21 | C21 | C22 | C23 | 11.0° | 30.0° |
| H21 | C21 | C22 | C27 | 169.3° | 149.7° |
| H21A | C21 | C22 | C23 | 131.2° | 150.1° |
| H21A | C21 | C22 | C27 | 49.1° | 29.7° |
| C21 | C22 | C23 | C27 | 179.7° | 179.8° |
| C21 | C22 | C23 | H23 | 0.4° | 0.0° |
| C21 | C22 | C23 | C24 | 179.6° | 180.0° |
| C21 | C22 | C27 | C26 | 179.8° | 179.6° |
| C21 | C22 | C27 | H27 | 0.2° | 0.3° |
| C22 | C23 | H23 | C24 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.6° |
| C23 | C22 | C27 | H27 | 179.9° | 179.9° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| H23 | C23 | C22 | C27 | 179.9° | 179.7° |
| C23 | C24 | H24 | C25 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C24 | C23 | C22 | C27 | 0.1° | 0.3° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C25 | C26 | C27 | C22 | 0.2° | 0.6° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 179.9° | 179.7° |
| H25 | C25 | C26 | H26 | 0.2° | 0.1° |
| C26 | C27 | C22 | H27 | 180.0° | 179.3° |
| H26 | C26 | C27 | C22 | 179.8° | 179.7° |
| H26 | C26 | C27 | H27 | 0.3° | 0.4° |
| H181 | C15 | C16 | H19 | 0.8° | 0.2° |
