NZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.49Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.47Å | 1.49Å | |
| N2 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C3 | doub | 1.38Å | 1.45Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | F | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | O | sing | 1.36Å | 1.33Å | |
| O | C16 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C21 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 116.5° | 111.0° |
| C | N | C2 | 109.4° | 111.0° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.4° |
| N | C | H21 | 109.5° | 109.4° |
| C1 | N | C2 | 113.1° | 111.0° |
| N | C1 | H3 | 109.5° | 109.4° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C2 | C3 | 117.6° | 109.5° |
| N | C2 | H1 | 107.4° | 109.5° |
| N | C2 | H2 | 107.4° | 109.5° |
| C4 | N2 | N1 | 106.5° | 109.0° |
| N2 | C4 | C5 | 133.1° | 134.4° |
| N2 | C4 | C9 | 109.3° | 106.7° |
| N2 | N1 | C3 | 113.3° | 110.0° |
| N2 | N1 | H6 | 123.4° | 125.0° |
| C4 | C5 | C6 | 116.3° | 119.9° |
| C5 | C4 | C9 | 117.5° | 118.9° |
| C4 | C5 | H8 | 121.9° | 120.1° |
| C5 | C6 | C7 | 124.2° | 121.7° |
| C5 | C6 | H7 | 117.9° | 119.1° |
| C6 | C5 | H8 | 121.8° | 120.0° |
| C4 | C9 | C3 | 104.8° | 106.4° |
| C4 | C9 | C8 | 123.0° | 118.9° |
| C12 | C11 | C10 | 118.5° | 120.0° |
| C11 | C12 | C13 | 118.2° | 120.2° |
| C11 | C12 | H16 | 120.9° | 119.9° |
| C12 | C11 | H17 | 120.8° | 120.0° |
| C11 | C10 | C7 | 116.7° | 120.1° |
| C11 | C10 | C15 | 121.8° | 119.7° |
| C10 | C11 | H17 | 120.8° | 120.0° |
| N1 | C3 | C9 | 106.1° | 107.9° |
| N1 | C3 | C2 | 129.0° | 126.1° |
| C3 | N1 | H6 | 123.3° | 125.0° |
| C6 | C7 | C8 | 119.5° | 121.3° |
| C6 | C7 | C10 | 123.5° | 119.3° |
| C7 | C6 | H7 | 117.9° | 119.2° |
| C12 | C13 | F | 113.1° | 119.9° |
| C12 | C13 | C14 | 126.4° | 120.2° |
| C13 | C12 | H16 | 120.9° | 119.9° |
| C3 | C9 | C8 | 132.2° | 134.7° |
| C9 | C3 | C2 | 124.9° | 126.0° |
| C9 | C8 | C7 | 119.4° | 119.4° |
| C9 | C8 | H15 | 120.3° | 120.3° |
| C3 | C2 | H1 | 107.4° | 109.5° |
| C3 | C2 | H2 | 107.4° | 109.5° |
| C8 | C7 | C10 | 116.9° | 119.4° |
| C7 | C8 | H15 | 120.3° | 120.3° |
| C7 | C10 | C15 | 121.2° | 120.1° |
| C10 | C15 | C14 | 119.7° | 119.8° |
| C10 | C15 | O | 117.6° | 120.1° |
| F | C13 | C14 | 120.5° | 119.9° |
| C13 | C14 | C15 | 115.2° | 120.0° |
| C13 | C14 | H13 | 122.4° | 120.0° |
| C14 | C15 | O | 122.5° | 120.1° |
| C15 | C14 | H13 | 122.4° | 120.0° |
| C15 | O | C16 | 122.6° | 117.1° |
| O | C16 | C17 | 106.9° | 109.5° |
| O | C16 | H9 | 110.1° | 109.4° |
| O | C16 | H10 | 110.1° | 109.5° |
| C16 | C17 | C18 | 114.1° | 109.5° |
| C17 | C16 | H9 | 110.1° | 109.5° |
| C17 | C16 | H10 | 110.1° | 109.5° |
| C16 | C17 | H11 | 108.3° | 109.5° |
| C16 | C17 | H12 | 108.3° | 109.5° |
| C17 | C18 | C19 | 118.4° | 120.4° |
| C17 | C18 | C22 | 120.6° | 120.4° |
| C18 | C17 | H11 | 108.3° | 109.5° |
| C18 | C17 | H12 | 108.3° | 109.5° |
| C18 | C19 | C20 | 114.3° | 118.4° |
| C19 | C18 | C22 | 121.0° | 119.2° |
| C18 | C19 | H14 | 122.9° | 120.8° |
| C19 | C20 | C21 | 123.6° | 119.2° |
| C20 | C19 | H14 | 122.9° | 120.9° |
| C19 | C20 | H24 | 118.2° | 120.4° |
| C18 | C22 | N3 | 122.6° | 120.7° |
| C18 | C22 | H22 | 118.7° | 119.7° |
| C20 | C21 | N3 | 120.9° | 120.8° |
| C20 | C21 | H23 | 119.5° | 119.6° |
| C21 | C20 | H24 | 118.2° | 120.4° |
| C22 | N3 | C21 | 117.6° | 121.7° |
| N3 | C22 | H22 | 118.7° | 119.6° |
| N3 | C21 | H23 | 119.5° | 119.6° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 128.0° | 124.0° |
| C | N | C2 | C3 | 63.3° | 66.1° |
| C | N | C2 | H1 | 175.6° | 173.9° |
| C | N | C2 | H2 | 57.9° | 53.9° |
| C | N | C1 | H3 | 180.0° | 63.9° |
| C | N | C1 | H4 | 60.0° | 56.0° |
| C | N | C1 | H5 | 60.0° | 176.1° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C | H19 | H21 | 120.0° | 120.0° |
| N | C | H20 | H21 | 120.0° | 119.9° |
| C1 | N | C2 | C3 | 68.4° | 170.0° |
| C1 | N | C2 | H1 | 52.8° | 50.0° |
| C1 | N | C2 | H2 | 170.5° | 70.0° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N | C | H19 | 180.0° | 60.1° |
| C1 | N | C | H20 | 60.0° | 180.0° |
| C1 | N | C | H21 | 60.0° | 60.0° |
| N | C2 | C3 | N1 | 87.8° | 100.0° |
| N | C2 | C3 | C9 | 95.3° | 79.8° |
| N | C2 | C3 | H1 | 121.1° | 120.0° |
| N | C2 | C3 | H2 | 121.1° | 120.0° |
| N | C2 | H1 | H2 | 116.3° | 120.0° |
| C2 | N | C1 | H3 | 52.0° | 60.0° |
| C2 | N | C1 | H4 | 68.0° | 180.0° |
| C2 | N | C1 | H5 | 172.0° | 60.0° |
| C2 | N | C | H19 | 50.2° | 63.9° |
| C2 | N | C | H20 | 170.2° | 56.1° |
| C2 | N | C | H21 | 69.8° | 176.0° |
| N2 | C4 | C5 | C9 | 177.2° | 179.8° |
| N2 | C4 | C5 | C6 | 176.1° | 179.8° |
| C4 | N2 | N1 | C3 | 3.2° | 0.1° |
| N2 | C4 | C9 | C3 | 2.2° | 0.1° |
| N2 | C4 | C9 | C8 | 179.8° | 180.0° |
| C4 | N2 | N1 | H6 | 176.7° | 179.9° |
| N2 | C4 | C5 | H8 | 3.9° | 0.2° |
| N1 | N2 | C4 | C5 | 179.4° | 179.8° |
| N1 | N2 | C4 | C9 | 3.3° | 0.0° |
| N2 | N1 | C3 | H6 | 180.0° | 180.0° |
| N2 | N1 | C3 | C9 | 1.8° | 0.2° |
| N2 | N1 | C3 | C2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 2.5° | 0.4° |
| C5 | C4 | C9 | C3 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 2.0° | 0.1° |
| C4 | C5 | C6 | H7 | 177.5° | 179.8° |
| C6 | C5 | C4 | C9 | 1.1° | 0.4° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.8° | 0.2° |
| C5 | C6 | C7 | C10 | 177.6° | 180.0° |
| C4 | C9 | C3 | N1 | 0.3° | 0.1° |
| C4 | C9 | C3 | C8 | 177.7° | 179.9° |
| C4 | C9 | C3 | C2 | 177.3° | 180.0° |
| C4 | C9 | C8 | C7 | 3.8° | 0.1° |
| C9 | C4 | C5 | H8 | 178.9° | 179.9° |
| C4 | C9 | C8 | H15 | 176.2° | 179.9° |
| C12 | C11 | C10 | H17 | 180.0° | 179.2° |
| C11 | C12 | C13 | H16 | 180.0° | 179.4° |
| C12 | C11 | C10 | C7 | 177.9° | 179.5° |
| C12 | C11 | C10 | C15 | 4.8° | 0.6° |
| C11 | C12 | C13 | F | 178.3° | 179.5° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C11 | C10 | C7 | C6 | 127.8° | 129.9° |
| C10 | C11 | C12 | C13 | 1.9° | 0.9° |
| C11 | C10 | C7 | C8 | 49.0° | 50.2° |
| C11 | C10 | C7 | C15 | 173.2° | 180.0° |
| C11 | C10 | C15 | C14 | 5.9° | 0.0° |
| C11 | C10 | C15 | O | 179.0° | 179.7° |
| C10 | C11 | C12 | H16 | 178.1° | 179.7° |
| N1 | C3 | C9 | C2 | 177.6° | 179.8° |
| N1 | C3 | C9 | C8 | 177.9° | 179.9° |
| N1 | C3 | C2 | H1 | 151.1° | 20.0° |
| N1 | C3 | C2 | H2 | 33.4° | 140.0° |
| C6 | C7 | C8 | C9 | 2.4° | 0.1° |
| C6 | C7 | C8 | C10 | 177.0° | 179.9° |
| C6 | C7 | C10 | C15 | 45.3° | 50.0° |
| C7 | C6 | C5 | H8 | 177.5° | 180.0° |
| C6 | C7 | C8 | H15 | 177.6° | 180.0° |
| C12 | C13 | F | C14 | 178.3° | 179.9° |
| C12 | C13 | C14 | C15 | 1.1° | 0.1° |
| C12 | C13 | C14 | H13 | 178.9° | 180.0° |
| C13 | C12 | C11 | H17 | 178.1° | 179.9° |
| C3 | C9 | C8 | C7 | 178.8° | 179.8° |
| C9 | C3 | C2 | H1 | 25.9° | 160.2° |
| C9 | C3 | C2 | H2 | 143.6° | 40.2° |
| C9 | C3 | N1 | H6 | 178.2° | 179.8° |
| C3 | C9 | C8 | H15 | 1.2° | 0.1° |
| C8 | C9 | C3 | C2 | 0.4° | 0.1° |
| C9 | C8 | C7 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | C10 | 174.6° | 179.8° |
| C3 | C2 | H1 | H2 | 116.4° | 120.0° |
| C2 | C3 | N1 | H6 | 0.7° | 0.0° |
| C8 | C7 | C10 | C15 | 137.8° | 129.8° |
| C8 | C7 | C6 | H7 | 179.2° | 180.0° |
| C7 | C10 | C15 | C14 | 178.8° | 180.0° |
| C7 | C10 | C15 | O | 6.2° | 0.3° |
| C10 | C7 | C6 | H7 | 2.4° | 0.1° |
| C10 | C7 | C8 | H15 | 5.4° | 0.2° |
| C7 | C10 | C11 | H17 | 2.0° | 0.2° |
| C10 | C15 | C14 | C13 | 3.9° | 0.2° |
| C10 | C15 | C14 | O | 174.8° | 179.7° |
| C10 | C15 | O | C16 | 179.8° | 179.7° |
| C10 | C15 | C14 | H13 | 176.2° | 179.8° |
| C15 | C10 | C11 | H17 | 175.2° | 179.8° |
| F | C13 | C14 | C15 | 179.2° | 180.0° |
| F | C13 | C14 | H13 | 0.9° | 0.0° |
| F | C13 | C12 | H16 | 1.7° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | O | 178.7° | 180.0° |
| C14 | C13 | C12 | H16 | 179.9° | 180.0° |
| C14 | C15 | O | C16 | 4.9° | 0.0° |
| C15 | O | C16 | C17 | 171.8° | 180.0° |
| C15 | O | C16 | H9 | 52.2° | 60.0° |
| C15 | O | C16 | H10 | 68.5° | 60.0° |
| O | C15 | C14 | H13 | 1.4° | 0.0° |
| O | C16 | C17 | H9 | 119.6° | 120.0° |
| O | C16 | C17 | H10 | 119.6° | 120.0° |
| O | C16 | C17 | C18 | 68.1° | 180.0° |
| O | C16 | H9 | H10 | 121.2° | 120.0° |
| O | C16 | C17 | H11 | 52.6° | 60.0° |
| O | C16 | C17 | H12 | 171.2° | 60.0° |
| C16 | C17 | C18 | H11 | 120.7° | 120.0° |
| C16 | C17 | C18 | H12 | 120.7° | 120.0° |
| C16 | C17 | C18 | C19 | 102.9° | 89.7° |
| C16 | C17 | C18 | C22 | 75.6° | 90.0° |
| C17 | C16 | H9 | H10 | 121.2° | 120.0° |
| C16 | C17 | H11 | H12 | 117.9° | 120.0° |
| C17 | C18 | C19 | C22 | 178.5° | 179.7° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C17 | C18 | C22 | N3 | 179.7° | 179.9° |
| C18 | C17 | C16 | H9 | 172.3° | 60.0° |
| C18 | C17 | C16 | H10 | 51.5° | 60.0° |
| C18 | C17 | H11 | H12 | 117.9° | 120.0° |
| C17 | C18 | C19 | H14 | 0.1° | 0.0° |
| C17 | C18 | C22 | H22 | 0.3° | 0.0° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 2.3° | 0.0° |
| C19 | C18 | C22 | N3 | 1.2° | 0.2° |
| C19 | C18 | C17 | H11 | 17.8° | 150.3° |
| C19 | C18 | C17 | H12 | 136.4° | 30.3° |
| C19 | C18 | C22 | H22 | 178.8° | 179.7° |
| C18 | C19 | C20 | H24 | 177.7° | 180.0° |
| C20 | C19 | C18 | C22 | 1.5° | 0.3° |
| C19 | C20 | C21 | H24 | 180.0° | 180.0° |
| C19 | C20 | C21 | N3 | 2.8° | 0.3° |
| C19 | C20 | C21 | H23 | 177.2° | 180.0° |
| C18 | C22 | N3 | H22 | 180.0° | 180.0° |
| C18 | C22 | N3 | C21 | 1.5° | 0.0° |
| C22 | C18 | C17 | H11 | 163.7° | 30.0° |
| C22 | C18 | C17 | H12 | 45.0° | 150.0° |
| C22 | C18 | C19 | H14 | 178.5° | 179.7° |
| C20 | C21 | N3 | C22 | 2.3° | 0.3° |
| C20 | C21 | N3 | H23 | 180.0° | 179.7° |
| C21 | C20 | C19 | H14 | 177.6° | 179.9° |
| C22 | N3 | C21 | H23 | 177.7° | 180.0° |
| C21 | N3 | C22 | H22 | 178.5° | 180.0° |
| N3 | C21 | C20 | H24 | 177.2° | 179.7° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H7 | C6 | C5 | H8 | 2.5° | 0.2° |
| H9 | C16 | C17 | H11 | 67.0° | 60.0° |
| H9 | C16 | C17 | H12 | 51.6° | 180.0° |
| H10 | C16 | C17 | H11 | 172.2° | NaN° |
| H10 | C16 | C17 | H12 | 69.2° | 60.0° |
| H14 | C19 | C20 | H24 | 2.3° | 0.1° |
| H16 | C12 | C11 | H17 | 1.9° | 0.5° |
| H19 | C | H20 | H21 | 120.0° | 120.1° |
| H23 | C21 | C20 | H24 | 2.8° | 0.0° |
