3ND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.29Å | 1.36Å | |
| C4 | C1 | sing | 1.51Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | N2 | sing | 1.34Å | 1.33Å | |
| O25 | C3 | doub | 1.22Å | 1.20Å | |
| C6 | C3 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.51Å | 1.46Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| CL26 | C8 | sing | 1.74Å | 1.72Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N11 | C9 | sing | 1.39Å | 1.39Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | N11 | sing | 1.35Å | 1.34Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| O27 | C12 | doub | 1.21Å | 1.21Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.54Å | 1.56Å | |
| C13 | C17 | sing | 1.54Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N15 | C14 | sing | 1.49Å | 1.50Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N15 | C16 | sing | 1.49Å | 1.49Å | |
| N15 | HN15 | sing | 1.01Å | 1.00Å | |
| C16 | C17 | sing | 1.54Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | CL24 | sing | 1.74Å | 1.73Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C4 | 123.6° | 120.4° |
| N2 | C1 | H1 | 118.2° | 119.8° |
| C1 | N2 | C3 | 120.8° | 124.1° |
| C4 | C1 | H1 | 118.2° | 119.8° |
| C1 | C4 | C5 | 119.5° | 117.1° |
| C1 | C4 | H4 | 106.3° | 107.9° |
| C1 | C4 | H4A | 106.3° | 107.9° |
| N2 | C3 | O25 | 119.4° | 119.0° |
| N2 | C3 | C6 | 120.3° | 122.0° |
| O25 | C3 | C6 | 120.3° | 119.0° |
| C3 | C6 | C5 | 119.2° | 119.0° |
| C3 | C6 | C7 | 121.9° | 121.4° |
| C5 | C4 | H4 | 106.3° | 107.9° |
| C5 | C4 | H4A | 106.2° | 107.9° |
| C4 | C5 | C6 | 116.7° | 117.5° |
| C4 | C5 | C10 | 122.3° | 121.9° |
| H4 | C4 | H4A | 112.5° | 107.7° |
| C6 | C5 | C10 | 121.0° | 120.6° |
| C5 | C6 | C7 | 118.9° | 119.6° |
| C5 | C10 | C9 | 118.6° | 119.6° |
| C5 | C10 | H10 | 120.7° | 120.2° |
| C6 | C7 | C8 | 119.2° | 119.6° |
| C6 | C7 | H7 | 120.4° | 120.2° |
| C8 | C7 | H7 | 120.4° | 120.2° |
| C7 | C8 | CL26 | 119.9° | 119.8° |
| C7 | C8 | C9 | 122.9° | 120.4° |
| CL26 | C8 | C9 | 117.2° | 119.8° |
| C8 | C9 | N11 | 116.9° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| N11 | C9 | C10 | 123.6° | 119.9° |
| C9 | N11 | C12 | 119.8° | 120.0° |
| C9 | N11 | HN11 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.7° | 120.2° |
| C12 | N11 | HN11 | 120.1° | 120.0° |
| N11 | C12 | O27 | 119.4° | 120.0° |
| N11 | C12 | C13 | 120.6° | 120.0° |
| O27 | C12 | C13 | 120.0° | 120.0° |
| C12 | C13 | C14 | 114.8° | 110.3° |
| C12 | C13 | C17 | 108.5° | 110.3° |
| C12 | C13 | H13 | 104.9° | 110.3° |
| C14 | C13 | C17 | 104.0° | 105.1° |
| C14 | C13 | H13 | 109.4° | 110.5° |
| C13 | C14 | N15 | 107.3° | 104.6° |
| C13 | C14 | H14 | 110.2° | 110.5° |
| C13 | C14 | H14A | 110.2° | 110.4° |
| C17 | C13 | H13 | 115.6° | 110.3° |
| C13 | C17 | C16 | 103.8° | 105.0° |
| C13 | C17 | C18 | 103.0° | 110.3° |
| C13 | C17 | H17 | 118.7° | 110.3° |
| N15 | C14 | H14 | 110.2° | 110.4° |
| N15 | C14 | H14A | 110.2° | 110.5° |
| C14 | N15 | C16 | 105.4° | 104.2° |
| C14 | N15 | HN15 | 110.9° | 110.9° |
| H14 | C14 | H14A | 108.7° | 110.4° |
| C16 | N15 | HN15 | 110.9° | 111.0° |
| N15 | C16 | C17 | 103.1° | 104.6° |
| N15 | C16 | H16 | 111.6° | 110.4° |
| N15 | C16 | H16A | 111.7° | 110.4° |
| C17 | C16 | H16 | 111.7° | 110.4° |
| C17 | C16 | H16A | 111.7° | 110.4° |
| C16 | C17 | C18 | 114.4° | 110.3° |
| C16 | C17 | H17 | 108.2° | 110.3° |
| H16 | C16 | H16A | 107.2° | 110.4° |
| C18 | C17 | H17 | 108.9° | 110.4° |
| C17 | C18 | C19 | 118.3° | 120.0° |
| C17 | C18 | C23 | 120.3° | 120.0° |
| C19 | C18 | C23 | 121.4° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.0° |
| C18 | C23 | C22 | 119.6° | 120.0° |
| C18 | C23 | H23 | 120.2° | 120.0° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | C21 | 119.2° | 120.0° |
| C19 | C20 | H20 | 120.4° | 120.0° |
| C21 | C20 | H20 | 120.4° | 120.0° |
| C20 | C21 | C22 | 121.3° | 120.0° |
| C20 | C21 | CL24 | 119.6° | 120.0° |
| C22 | C21 | CL24 | 119.1° | 120.0° |
| C21 | C22 | C23 | 119.1° | 120.0° |
| C21 | C22 | H22 | 120.5° | 120.0° |
| C23 | C22 | H22 | 120.5° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | N2 | C3 | O25 | 179.8° | 180.0° |
| C1 | N2 | C3 | C6 | 0.3° | 0.0° |
| N2 | C1 | C4 | C5 | 0.2° | 0.3° |
| N2 | C1 | C4 | H4 | 120.3° | 121.6° |
| N2 | C1 | C4 | H4A | 119.8° | 122.2° |
| C4 | C1 | N2 | C3 | 0.3° | 0.2° |
| C1 | C4 | C5 | H4 | 120.0° | 121.9° |
| C1 | C4 | C5 | H4A | 120.0° | 121.9° |
| C1 | C4 | H4 | H4A | 115.9° | 116.3° |
| C1 | C4 | C5 | C6 | 0.1° | 0.0° |
| C1 | C4 | C5 | C10 | 179.9° | 180.0° |
| H1 | C1 | N2 | C3 | 179.6° | 179.9° |
| H1 | C1 | C4 | C5 | 179.7° | 180.0° |
| H1 | C1 | C4 | H4 | 59.7° | 58.1° |
| H1 | C1 | C4 | H4A | 60.3° | 58.1° |
| N2 | C3 | O25 | C6 | 179.9° | 180.0° |
| N2 | C3 | C6 | C5 | 0.1° | 0.3° |
| N2 | C3 | C6 | C7 | 179.5° | 180.0° |
| O25 | C3 | C6 | C5 | 180.0° | 179.7° |
| O25 | C3 | C6 | C7 | 0.4° | 0.0° |
| C3 | C6 | C5 | C4 | 0.0° | 0.3° |
| C3 | C6 | C5 | C7 | 179.7° | 179.7° |
| C3 | C6 | C5 | C10 | 179.8° | 179.7° |
| C3 | C6 | C7 | C8 | 179.9° | 180.0° |
| C3 | C6 | C7 | H7 | 0.1° | 0.0° |
| C5 | C4 | H4 | H4A | 115.8° | 116.3° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C10 | C9 | 179.6° | 179.4° |
| C4 | C5 | C10 | H10 | 0.4° | 0.3° |
| H4 | C4 | C5 | C6 | 120.1° | 121.9° |
| H4 | C4 | C5 | C10 | 60.1° | 58.1° |
| H4A | C4 | C5 | C6 | 119.9° | 121.9° |
| H4A | C4 | C5 | C10 | 59.8° | 58.1° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C5 | C10 | C9 | 0.2° | 0.6° |
| C6 | C5 | C10 | H10 | 179.8° | 179.7° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.8° |
| C5 | C10 | C9 | N11 | 179.6° | 179.7° |
| C5 | C10 | C9 | H10 | 180.0° | 179.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL26 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C8 | CL26 | C9 | 179.8° | 180.0° |
| C7 | C8 | C9 | N11 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.5° |
| H7 | C7 | C8 | CL26 | 0.1° | 0.0° |
| H7 | C7 | C8 | C9 | 179.6° | 180.0° |
| CL26 | C8 | C9 | N11 | 0.5° | 0.1° |
| CL26 | C8 | C9 | C10 | 179.8° | 179.4° |
| C8 | C9 | N11 | C10 | 179.3° | 179.5° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C8 | C9 | N11 | C12 | 111.8° | 144.7° |
| C8 | C9 | N11 | HN11 | 68.2° | 35.2° |
| N11 | C9 | C10 | H10 | 0.4° | 0.6° |
| C9 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C9 | N11 | C12 | O27 | 0.3° | 4.6° |
| C9 | N11 | C12 | C13 | 179.1° | 175.5° |
| C10 | C9 | N11 | C12 | 67.5° | 34.8° |
| C10 | C9 | N11 | HN11 | 112.5° | 145.3° |
| N11 | C12 | O27 | C13 | 179.5° | 180.0° |
| N11 | C12 | C13 | C14 | 141.5° | 64.3° |
| N11 | C12 | C13 | C17 | 25.7° | 180.0° |
| N11 | C12 | C13 | H13 | 98.4° | 57.9° |
| HN11 | N11 | C12 | O27 | 179.7° | 175.5° |
| HN11 | N11 | C12 | C13 | 0.9° | 4.5° |
| O27 | C12 | C13 | C14 | 37.9° | 115.6° |
| O27 | C12 | C13 | C17 | 153.8° | 0.0° |
| O27 | C12 | C13 | H13 | 82.2° | 122.1° |
| C12 | C13 | C14 | C17 | 118.4° | 118.8° |
| C12 | C13 | C14 | H13 | 117.6° | 122.2° |
| C12 | C13 | C17 | H13 | 117.5° | 122.1° |
| C12 | C13 | C14 | N15 | 122.2° | 95.1° |
| C12 | C13 | C14 | H14 | 2.2° | 23.8° |
| C12 | C13 | C14 | H14A | 117.8° | 146.1° |
| C12 | C13 | C17 | C16 | 149.1° | 118.9° |
| C12 | C13 | C17 | C18 | 91.4° | 122.2° |
| C12 | C13 | C17 | H17 | 29.0° | 0.0° |
| C14 | C13 | C17 | H13 | 119.9° | 119.1° |
| C13 | C14 | N15 | H14 | 120.0° | 118.9° |
| C13 | C14 | N15 | H14A | 120.0° | 118.8° |
| C13 | C14 | H14 | H14A | 120.9° | 122.4° |
| C13 | C14 | N15 | C16 | 21.4° | 39.4° |
| C13 | C14 | N15 | HN15 | 98.6° | 80.1° |
| C14 | C13 | C17 | C16 | 26.4° | 0.0° |
| C14 | C13 | C17 | C18 | 146.0° | 118.9° |
| C14 | C13 | C17 | H17 | 93.6° | 118.9° |
| C17 | C13 | C14 | N15 | 3.7° | 23.8° |
| C17 | C13 | C14 | H14 | 116.3° | 142.6° |
| C17 | C13 | C14 | H14A | 123.7° | 95.1° |
| C13 | C17 | C16 | N15 | 40.1° | 23.9° |
| C13 | C17 | C16 | C18 | 111.5° | 118.9° |
| C13 | C17 | C16 | H17 | 127.0° | 118.9° |
| C13 | C17 | C16 | H16 | 160.1° | 142.7° |
| C13 | C17 | C16 | H16A | 79.9° | 94.9° |
| C13 | C17 | C18 | H17 | 126.9° | 122.2° |
| C13 | C17 | C18 | C19 | 38.3° | 120.0° |
| C13 | C17 | C18 | C23 | 139.7° | 60.3° |
| H13 | C13 | C14 | N15 | 120.3° | 142.7° |
| H13 | C13 | C14 | H14 | 119.7° | 98.4° |
| H13 | C13 | C14 | H14A | 0.3° | 23.9° |
| H13 | C13 | C17 | C16 | 93.4° | 119.0° |
| H13 | C13 | C17 | C18 | 26.1° | 0.1° |
| H13 | C13 | C17 | H17 | 146.5° | 122.1° |
| N15 | C14 | H14 | H14A | 120.9° | 122.4° |
| C14 | N15 | C16 | HN15 | 120.0° | 119.5° |
| C14 | N15 | C16 | C17 | 37.9° | 39.5° |
| C14 | N15 | C16 | H16 | 157.9° | 158.2° |
| C14 | N15 | C16 | H16A | 82.1° | 79.4° |
| H14 | C14 | N15 | C16 | 141.4° | 158.3° |
| H14 | C14 | N15 | HN15 | 21.4° | 38.7° |
| H14A | C14 | N15 | C16 | 98.6° | 79.4° |
| H14A | C14 | N15 | HN15 | 141.4° | 161.1° |
| N15 | C16 | C17 | H16 | 120.0° | 118.8° |
| N15 | C16 | C17 | H16A | 120.0° | 118.8° |
| N15 | C16 | H16 | H16A | 122.6° | 122.4° |
| N15 | C16 | C17 | C18 | 151.6° | 142.7° |
| N15 | C16 | C17 | H17 | 86.9° | 95.0° |
| HN15 | N15 | C16 | C17 | 82.1° | 80.0° |
| HN15 | N15 | C16 | H16 | 37.9° | 38.8° |
| HN15 | N15 | C16 | H16A | 157.9° | 161.2° |
| C17 | C16 | H16 | H16A | 122.6° | 122.4° |
| C16 | C17 | C18 | H17 | 121.1° | 122.2° |
| C16 | C17 | C18 | C19 | 73.7° | 124.4° |
| C16 | C17 | C18 | C23 | 108.4° | 55.4° |
| H16 | C16 | C17 | C18 | 88.4° | 98.5° |
| H16 | C16 | C17 | H17 | 33.1° | 23.8° |
| H16A | C16 | C17 | C18 | 31.6° | 23.9° |
| H16A | C16 | C17 | H17 | 153.1° | 146.2° |
| C17 | C18 | C19 | C23 | 177.9° | 179.7° |
| C17 | C18 | C19 | C20 | 178.6° | 179.9° |
| C17 | C18 | C19 | H19 | 1.4° | 0.0° |
| C17 | C18 | C23 | C22 | 178.7° | 179.8° |
| C17 | C18 | C23 | H23 | 1.4° | 0.0° |
| H17 | C17 | C18 | C19 | 165.2° | 2.2° |
| H17 | C17 | C18 | C23 | 12.8° | 177.5° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C23 | C22 | 0.8° | 0.5° |
| C19 | C18 | C23 | H23 | 179.2° | 179.7° |
| C23 | C18 | C19 | C20 | 0.7° | 0.2° |
| C23 | C18 | C19 | H19 | 179.3° | 179.7° |
| C18 | C23 | C22 | C21 | 0.3° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C18 | C23 | C22 | H22 | 179.6° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C19 | C20 | C21 | CL24 | 179.6° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| C20 | C21 | C22 | CL24 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C21 | CL24 | 0.4° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 179.7° | 179.7° |
| CL24 | C21 | C22 | C23 | 179.7° | 179.7° |
| CL24 | C21 | C22 | H22 | 0.3° | 0.0° |
| H22 | C22 | C23 | H23 | 0.3° | 0.1° |
