3I7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| N1 | HN1B | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O5 | C6 | sing | 1.36Å | 1.41Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C21 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.47Å | 1.50Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | N14 | sing | 1.35Å | 1.36Å | |
| N14 | C15 | sing | 1.40Å | 1.42Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | C25 | doub | 1.37Å | 1.38Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N23 | N24 | sing | 1.40Å | 1.35Å | Aromatic |
| N24 | C25 | sing | 1.35Å | 1.34Å | Aromatic |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 109.5° | 109.5° |
| C2 | N1 | HN1A | 109.4° | 109.5° |
| C2 | N1 | HN1B | 109.5° | 109.5° |
| N1 | C2 | C3 | 111.9° | 109.5° |
| N1 | C2 | H2 | 108.9° | 109.5° |
| N1 | C2 | H2A | 108.8° | 109.5° |
| HN1 | N1 | HN1A | 109.4° | 109.4° |
| HN1 | N1 | HN1B | 109.5° | 109.4° |
| HN1A | N1 | HN1B | 109.5° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H2A | 108.9° | 109.4° |
| C2 | C3 | C4 | 113.5° | 109.5° |
| C2 | C3 | H3 | 108.5° | 109.5° |
| C2 | C3 | H3A | 108.4° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.4° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| C4 | C3 | H3A | 108.5° | 109.5° |
| C3 | C4 | O5 | 109.9° | 109.5° |
| C3 | C4 | H4 | 109.3° | 109.5° |
| C3 | C4 | H4A | 109.4° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| O5 | C4 | H4 | 109.4° | 109.5° |
| O5 | C4 | H4A | 109.3° | 109.5° |
| C4 | O5 | C6 | 117.5° | 117.0° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| O5 | C6 | C7 | 120.2° | 120.2° |
| O5 | C6 | C11 | 120.0° | 120.2° |
| C7 | C6 | C11 | 119.8° | 119.7° |
| C6 | C7 | C8 | 121.7° | 119.9° |
| C6 | C7 | H7 | 119.2° | 120.1° |
| C6 | C11 | C10 | 118.5° | 119.8° |
| C6 | C11 | C12 | 124.8° | 120.1° |
| C8 | C7 | H7 | 119.1° | 120.1° |
| C7 | C8 | C9 | 118.3° | 120.1° |
| C7 | C8 | C21 | 120.5° | 120.0° |
| C9 | C8 | C21 | 121.1° | 119.9° |
| C8 | C9 | C10 | 120.8° | 120.3° |
| C8 | C9 | H9 | 119.6° | 119.9° |
| C8 | C21 | C22 | 127.6° | 126.2° |
| C8 | C21 | C25 | 127.3° | 126.3° |
| C10 | C9 | H9 | 119.6° | 119.8° |
| C9 | C10 | C11 | 120.9° | 120.2° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C11 | C10 | H10 | 119.5° | 119.9° |
| C10 | C11 | C12 | 116.8° | 120.1° |
| C11 | C12 | O13 | 120.7° | 120.0° |
| C11 | C12 | N14 | 116.4° | 120.0° |
| O13 | C12 | N14 | 122.9° | 120.0° |
| C12 | N14 | C15 | 129.8° | 120.0° |
| C12 | N14 | HN14 | 115.1° | 119.9° |
| C15 | N14 | HN14 | 115.1° | 120.0° |
| N14 | C15 | C16 | 124.6° | 120.0° |
| N14 | C15 | C20 | 116.4° | 120.1° |
| C16 | C15 | C20 | 119.0° | 119.9° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C15 | C20 | C19 | 120.2° | 119.9° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.2° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.9° | 119.9° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.1° |
| C22 | C21 | C25 | 105.1° | 107.5° |
| C21 | C22 | N23 | 111.4° | 108.0° |
| C21 | C22 | H22 | 124.3° | 126.0° |
| C21 | C25 | N24 | 106.7° | 107.6° |
| C21 | C25 | H25 | 126.6° | 126.2° |
| N23 | C22 | H22 | 124.3° | 125.9° |
| C22 | N23 | N24 | 104.8° | 108.6° |
| N23 | N24 | C25 | 112.0° | 108.3° |
| N23 | N24 | HN24 | 124.0° | 125.9° |
| C25 | N24 | HN24 | 124.0° | 125.9° |
| N24 | C25 | H25 | 126.7° | 126.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | HN1A | 120.0° | 120.0° |
| C2 | N1 | HN1 | HN1B | 120.0° | 120.0° |
| C2 | N1 | HN1A | HN1B | 120.0° | 120.0° |
| N1 | C2 | C3 | H2 | 120.4° | 120.0° |
| N1 | C2 | C3 | H2A | 120.4° | 120.0° |
| N1 | C2 | H2 | H2A | 118.8° | 120.0° |
| N1 | C2 | C3 | C4 | 129.4° | 180.0° |
| N1 | C2 | C3 | H3 | 8.7° | 60.0° |
| N1 | C2 | C3 | H3A | 110.0° | 60.0° |
| HN1 | N1 | HN1A | HN1B | 120.0° | 119.9° |
| HN1 | N1 | C2 | C3 | 180.0° | 180.0° |
| HN1 | N1 | C2 | H2 | 59.6° | 60.0° |
| HN1 | N1 | C2 | H2A | 59.6° | 60.0° |
| HN1A | N1 | C2 | C3 | 60.0° | 60.0° |
| HN1A | N1 | C2 | H2 | 60.4° | 60.0° |
| HN1A | N1 | C2 | H2A | 179.6° | 180.0° |
| HN1B | N1 | C2 | C3 | 60.0° | 60.0° |
| HN1B | N1 | C2 | H2 | 179.7° | 180.0° |
| HN1B | N1 | C2 | H2A | 60.4° | 60.0° |
| C3 | C2 | H2 | H2A | 118.9° | 119.9° |
| C2 | C3 | C4 | H3 | 120.6° | 120.0° |
| C2 | C3 | C4 | H3A | 120.6° | 120.0° |
| C2 | C3 | H3 | H3A | 118.1° | 120.0° |
| C2 | C3 | C4 | O5 | 171.3° | 180.0° |
| C2 | C3 | C4 | H4 | 68.6° | 60.0° |
| C2 | C3 | C4 | H4A | 51.3° | 60.0° |
| H2 | C2 | C3 | C4 | 110.3° | 60.0° |
| H2 | C2 | C3 | H3 | 129.1° | NaN° |
| H2 | C2 | C3 | H3A | 10.4° | 60.0° |
| H2A | C2 | C3 | C4 | 9.0° | 60.0° |
| H2A | C2 | C3 | H3 | 111.6° | 60.1° |
| H2A | C2 | C3 | H3A | 129.6° | 180.0° |
| C4 | C3 | H3 | H3A | 118.1° | 120.0° |
| C3 | C4 | O5 | H4 | 120.0° | 120.0° |
| C3 | C4 | O5 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 119.8° | 120.0° |
| C3 | C4 | O5 | C6 | 168.2° | 180.0° |
| H3 | C3 | C4 | O5 | 50.7° | 60.0° |
| H3 | C3 | C4 | H4 | 170.7° | 180.0° |
| H3 | C3 | C4 | H4A | 69.4° | 60.0° |
| H3A | C3 | C4 | O5 | 68.1° | 60.0° |
| H3A | C3 | C4 | H4 | 52.0° | 60.0° |
| H3A | C3 | C4 | H4A | 171.9° | 180.0° |
| O5 | C4 | H4 | H4A | 119.8° | 120.0° |
| C4 | O5 | C6 | C7 | 46.1° | 0.0° |
| C4 | O5 | C6 | C11 | 133.0° | 179.7° |
| H4 | C4 | O5 | C6 | 71.8° | 60.0° |
| H4A | C4 | O5 | C6 | 48.1° | 60.0° |
| O5 | C6 | C7 | C11 | 179.1° | 179.7° |
| O5 | C6 | C7 | C8 | 179.6° | 180.0° |
| O5 | C6 | C7 | H7 | 0.4° | 0.0° |
| O5 | C6 | C11 | C10 | 179.6° | 179.7° |
| O5 | C6 | C11 | C12 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.7° | 0.1° |
| C6 | C7 | C8 | C21 | 178.2° | 180.0° |
| C7 | C6 | C11 | C10 | 0.5° | 0.6° |
| C7 | C6 | C11 | C12 | 179.1° | 179.7° |
| C11 | C6 | C7 | C8 | 1.3° | 0.3° |
| C11 | C6 | C7 | H7 | 178.7° | 179.7° |
| C6 | C11 | C10 | C9 | 0.2° | 0.6° |
| C6 | C11 | C10 | C12 | 179.7° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C6 | C11 | C12 | O13 | 149.2° | 0.1° |
| C6 | C11 | C12 | N14 | 31.4° | 180.0° |
| C7 | C8 | C9 | C21 | 176.5° | 179.9° |
| C7 | C8 | C9 | C10 | 1.3° | 0.1° |
| C7 | C8 | C9 | H9 | 178.7° | 180.0° |
| C7 | C8 | C21 | C22 | 12.4° | 0.0° |
| C7 | C8 | C21 | C25 | 165.1° | 179.7° |
| H7 | C7 | C8 | C9 | 178.3° | 180.0° |
| H7 | C7 | C8 | C21 | 1.8° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.3° |
| C8 | C9 | C10 | H10 | 179.5° | 179.9° |
| C9 | C8 | C21 | C22 | 171.2° | 180.0° |
| C9 | C8 | C21 | C25 | 11.3° | 0.2° |
| C21 | C8 | C9 | C10 | 177.8° | 180.0° |
| C21 | C8 | C9 | H9 | 2.3° | 0.1° |
| C8 | C21 | C22 | C25 | 177.9° | 179.8° |
| C8 | C21 | C22 | N23 | 179.0° | 179.9° |
| C8 | C21 | C22 | H22 | 1.0° | 0.0° |
| C8 | C21 | C25 | N24 | 178.9° | 179.8° |
| C8 | C21 | C25 | H25 | 1.1° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.5° | 179.7° |
| H9 | C9 | C10 | C11 | 179.5° | 179.7° |
| H9 | C9 | C10 | H10 | 0.5° | 0.0° |
| C10 | C11 | C12 | O13 | 31.2° | 179.8° |
| C10 | C11 | C12 | N14 | 148.3° | 0.3° |
| H10 | C10 | C11 | C12 | 0.5° | 0.0° |
| C11 | C12 | O13 | N14 | 179.4° | 179.9° |
| C11 | C12 | N14 | C15 | 165.0° | 175.4° |
| C11 | C12 | N14 | HN14 | 15.0° | 4.7° |
| O13 | C12 | N14 | C15 | 15.6° | 4.6° |
| O13 | C12 | N14 | HN14 | 164.4° | 175.4° |
| C12 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C12 | N14 | C15 | C16 | 1.2° | 35.1° |
| C12 | N14 | C15 | C20 | 178.6° | 145.2° |
| N14 | C15 | C16 | C20 | 179.8° | 179.7° |
| N14 | C15 | C16 | C17 | 179.8° | 179.9° |
| N14 | C15 | C16 | H16 | 0.1° | 0.0° |
| N14 | C15 | C20 | C19 | 179.8° | 179.7° |
| N14 | C15 | C20 | H20 | 0.2° | 0.0° |
| HN14 | N14 | C15 | C16 | 178.8° | 144.9° |
| HN14 | N14 | C15 | C20 | 1.4° | 34.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.6° |
| C16 | C15 | C20 | H20 | 180.0° | 179.7° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C20 | C15 | C16 | H16 | 179.9° | 179.8° |
| C15 | C20 | C19 | C18 | 0.2° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.8° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.6° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| H18 | C18 | C19 | C20 | 179.8° | 179.7° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| C21 | C22 | N23 | H22 | 180.0° | 179.9° |
| C21 | C22 | N23 | N24 | 0.8° | 0.1° |
| C22 | C21 | C25 | N24 | 0.9° | 0.4° |
| C22 | C21 | C25 | H25 | 179.0° | 179.7° |
| C25 | C21 | C22 | N23 | 1.1° | 0.3° |
| C25 | C21 | C22 | H22 | 178.9° | 179.8° |
| C21 | C25 | N24 | N23 | 0.5° | 0.4° |
| C21 | C25 | N24 | H25 | 180.0° | 179.9° |
| C21 | C25 | N24 | HN24 | 179.5° | 179.8° |
| C22 | N23 | N24 | C25 | 0.2° | 0.2° |
| C22 | N23 | N24 | HN24 | 179.9° | 179.9° |
| H22 | C22 | N23 | N24 | 179.2° | 180.0° |
| N23 | N24 | C25 | HN24 | 180.0° | 179.9° |
| N23 | N24 | C25 | H25 | 179.5° | 179.7° |
| HN24 | N24 | C25 | H25 | 0.6° | 0.1° |
