JZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N3 | C4 | doub | 1.30Å | 1.35Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.53Å | |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.50Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| BR | C18 | sing | 1.89Å | 1.92Å | |
| C18 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 107.3° | 110.3° |
| N1 | C1 | C4 | 108.4° | 109.7° |
| N1 | C1 | C3 | 109.7° | 108.5° |
| C1 | N1 | HN1 | 110.2° | 110.9° |
| N1 | C1 | H1 | 109.9° | 109.7° |
| N1 | C2 | C5 | 111.1° | 110.5° |
| C2 | N1 | HN1 | 110.2° | 111.0° |
| N1 | C2 | H2 | 109.0° | 109.4° |
| N1 | C2 | H2A | 108.9° | 109.3° |
| C4 | N3 | C11 | 107.4° | 109.1° |
| N3 | C4 | N2 | 110.0° | 109.0° |
| N3 | C4 | C1 | 123.3° | 125.5° |
| N3 | C11 | C13 | 125.1° | 126.1° |
| N3 | C11 | C12 | 107.8° | 107.7° |
| N2 | C4 | C1 | 126.7° | 125.5° |
| C4 | N2 | C12 | 107.0° | 107.4° |
| C4 | N2 | HN2 | 126.5° | 126.3° |
| C4 | C1 | C3 | 109.2° | 109.6° |
| C4 | C1 | H1 | 110.4° | 109.7° |
| C6 | C5 | C7 | 119.2° | 119.7° |
| C6 | C5 | C2 | 122.2° | 121.8° |
| C5 | C6 | C8 | 121.8° | 119.9° |
| C5 | C6 | C3 | 120.9° | 121.7° |
| C7 | C5 | C2 | 118.5° | 118.4° |
| C5 | C7 | C9 | 118.3° | 120.4° |
| C5 | C7 | H7 | 120.8° | 119.8° |
| C5 | C2 | H2 | 108.9° | 109.3° |
| C5 | C2 | H2A | 108.9° | 109.3° |
| C8 | C6 | C3 | 117.2° | 118.5° |
| C6 | C8 | C10 | 118.6° | 120.3° |
| C6 | C8 | H8 | 120.7° | 119.8° |
| C6 | C3 | C1 | 108.1° | 109.9° |
| C6 | C3 | H3 | 109.9° | 109.4° |
| C6 | C3 | H3A | 109.9° | 109.4° |
| C7 | C9 | C10 | 122.0° | 119.9° |
| C9 | C7 | H7 | 120.8° | 119.8° |
| C7 | C9 | H9 | 119.0° | 120.1° |
| C8 | C10 | C9 | 120.0° | 119.8° |
| C10 | C8 | H8 | 120.7° | 119.9° |
| C8 | C10 | H10 | 120.0° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C10 | C9 | H9 | 119.0° | 120.1° |
| C15 | C13 | C14 | 121.9° | 119.8° |
| C15 | C13 | C11 | 121.2° | 120.1° |
| C13 | C15 | C17 | 118.6° | 119.9° |
| C13 | C15 | H15 | 120.7° | 120.1° |
| C14 | C13 | C11 | 116.8° | 120.1° |
| C13 | C14 | C16 | 119.4° | 119.8° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C13 | C11 | C12 | 126.9° | 126.1° |
| C15 | C17 | C18 | 118.3° | 120.1° |
| C17 | C15 | H15 | 120.7° | 120.0° |
| C15 | C17 | H17 | 120.8° | 120.0° |
| C17 | C18 | BR | 116.4° | 119.9° |
| C17 | C18 | C16 | 123.4° | 120.2° |
| C18 | C17 | H17 | 120.9° | 119.9° |
| BR | C18 | C16 | 120.0° | 119.9° |
| C18 | C16 | C14 | 118.4° | 120.2° |
| C18 | C16 | H16 | 120.8° | 119.9° |
| C16 | C14 | H14 | 120.3° | 120.1° |
| C14 | C16 | H16 | 120.8° | 119.9° |
| C11 | C12 | N2 | 107.7° | 106.7° |
| C11 | C12 | H12 | 126.2° | 126.6° |
| C12 | N2 | HN2 | 126.5° | 126.2° |
| N2 | C12 | H12 | 126.1° | 126.7° |
| C3 | C1 | H1 | 109.1° | 109.8° |
| C1 | C3 | H3 | 109.9° | 109.4° |
| C1 | C3 | H3A | 109.9° | 109.4° |
| H2 | C2 | H2A | 110.0° | 109.1° |
| H3 | C3 | H3A | 109.0° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | HN1 | 120.0° | 123.4° |
| N1 | C1 | C4 | N3 | 115.9° | 175.0° |
| N1 | C1 | C4 | N2 | 66.3° | 5.0° |
| N1 | C1 | C4 | C3 | 119.5° | 119.0° |
| N1 | C1 | C4 | H1 | 120.5° | 120.5° |
| C1 | N1 | C2 | C5 | 50.1° | 52.6° |
| N1 | C1 | C3 | C6 | 56.0° | 50.4° |
| N1 | C1 | C3 | H1 | 120.5° | 119.8° |
| C1 | N1 | C2 | H2 | 69.9° | 67.7° |
| C1 | N1 | C2 | H2A | 170.1° | 172.9° |
| N1 | C1 | C3 | H3 | 176.0° | 170.5° |
| N1 | C1 | C3 | H3A | 64.0° | 69.8° |
| C2 | N1 | C1 | C4 | 166.5° | 169.1° |
| N1 | C2 | C5 | C6 | 14.9° | 17.8° |
| N1 | C2 | C5 | C7 | 164.4° | 162.4° |
| N1 | C2 | C5 | H2 | 120.0° | 120.4° |
| N1 | C2 | C5 | H2A | 120.0° | 120.3° |
| C2 | N1 | C1 | C3 | 74.3° | 71.3° |
| C2 | N1 | C1 | H1 | 45.7° | 48.6° |
| N1 | C2 | H2 | H2A | 119.4° | 119.5° |
| N3 | C4 | N2 | C1 | 178.1° | 180.0° |
| C4 | N3 | C11 | C13 | 178.5° | 179.9° |
| C4 | N3 | C11 | C12 | 3.1° | 0.1° |
| N3 | C4 | N2 | C12 | 2.2° | 0.0° |
| N3 | C4 | C1 | C3 | 124.6° | 56.0° |
| N3 | C4 | N2 | HN2 | 177.8° | 179.9° |
| N3 | C4 | C1 | H1 | 4.6° | 64.5° |
| C11 | N3 | C4 | N2 | 3.3° | 0.0° |
| C11 | N3 | C4 | C1 | 178.5° | 180.0° |
| N3 | C11 | C13 | C15 | 158.1° | 0.0° |
| N3 | C11 | C13 | C14 | 25.2° | 179.8° |
| N3 | C11 | C13 | C12 | 174.5° | 180.0° |
| N3 | C11 | C12 | N2 | 1.8° | 0.1° |
| N3 | C11 | C12 | H12 | 178.2° | 180.0° |
| C4 | N2 | C12 | C11 | 0.2° | 0.1° |
| C4 | N2 | C12 | HN2 | 180.0° | 179.9° |
| N2 | C4 | C1 | C3 | 53.2° | 124.0° |
| C4 | N2 | C12 | H12 | 179.8° | 180.0° |
| N2 | C4 | C1 | H1 | 173.2° | 115.4° |
| C4 | C1 | C3 | C6 | 174.8° | 170.1° |
| C1 | C4 | N2 | C12 | 179.7° | 180.0° |
| C4 | C1 | C3 | H1 | 120.8° | 120.5° |
| C4 | C1 | N1 | HN1 | 46.5° | 45.7° |
| C1 | C4 | N2 | HN2 | 0.3° | 0.1° |
| C4 | C1 | C3 | H3 | 65.2° | 69.8° |
| C4 | C1 | C3 | H3A | 54.8° | 49.9° |
| C6 | C5 | C7 | C2 | 179.3° | 179.7° |
| C5 | C6 | C8 | C3 | 179.2° | 179.7° |
| C6 | C5 | C7 | C9 | 1.8° | 0.2° |
| C5 | C6 | C8 | C10 | 0.0° | 0.2° |
| C5 | C6 | C3 | C1 | 18.9° | 17.2° |
| C6 | C5 | C7 | H7 | 178.2° | 179.8° |
| C5 | C6 | C8 | H8 | 180.0° | 179.8° |
| C6 | C5 | C2 | H2 | 105.2° | 102.6° |
| C6 | C5 | C2 | H2A | 134.8° | 138.1° |
| C5 | C6 | C3 | H3 | 139.0° | 137.3° |
| C5 | C6 | C3 | H3A | 101.1° | 103.1° |
| C7 | C5 | C6 | C8 | 0.7° | 0.3° |
| C7 | C5 | C6 | C3 | 179.9° | 179.4° |
| C5 | C7 | C9 | H7 | 180.0° | 180.0° |
| C5 | C7 | C9 | C10 | 2.2° | 0.0° |
| C7 | C5 | C2 | H2 | 75.6° | 77.2° |
| C7 | C5 | C2 | H2A | 44.4° | 42.1° |
| C5 | C7 | C9 | H9 | 177.8° | 179.9° |
| C2 | C5 | C6 | C8 | 180.0° | 179.5° |
| C2 | C5 | C6 | C3 | 0.9° | 0.8° |
| C2 | C5 | C7 | C9 | 178.9° | 179.6° |
| C5 | C2 | N1 | HN1 | 170.2° | 176.0° |
| C2 | C5 | C7 | H7 | 1.1° | 0.5° |
| C5 | C2 | H2 | H2A | 119.3° | 119.4° |
| C6 | C8 | C10 | H8 | 180.0° | 180.0° |
| C6 | C8 | C10 | C9 | 0.3° | 0.0° |
| C8 | C6 | C3 | C1 | 160.2° | 163.2° |
| C6 | C8 | C10 | H10 | 179.7° | 180.0° |
| C8 | C6 | C3 | H3 | 40.2° | 43.1° |
| C8 | C6 | C3 | H3A | 79.8° | 76.6° |
| C3 | C6 | C8 | C10 | 179.1° | 179.5° |
| C6 | C3 | C1 | H3 | 120.0° | 120.1° |
| C6 | C3 | C1 | H3A | 120.0° | 120.2° |
| C3 | C6 | C8 | H8 | 0.9° | 0.5° |
| C6 | C3 | C1 | H1 | 64.5° | 69.4° |
| C6 | C3 | H3 | H3A | 120.5° | 119.8° |
| C7 | C9 | C10 | C8 | 1.5° | 0.1° |
| C7 | C9 | C10 | H9 | 180.0° | 179.9° |
| C7 | C9 | C10 | H10 | 178.5° | 179.9° |
| C8 | C10 | C9 | H10 | 180.0° | 180.0° |
| C8 | C10 | C9 | H9 | 178.5° | 179.8° |
| C10 | C9 | C7 | H7 | 177.8° | 180.0° |
| C9 | C10 | C8 | H8 | 179.7° | 180.0° |
| C15 | C13 | C14 | C11 | 176.7° | 179.8° |
| C13 | C15 | C17 | H15 | 180.0° | 180.0° |
| C13 | C15 | C17 | C18 | 1.0° | 0.0° |
| C15 | C13 | C14 | C16 | 1.8° | 0.1° |
| C15 | C13 | C11 | C12 | 27.5° | 180.0° |
| C13 | C15 | C17 | H17 | 179.0° | 180.0° |
| C15 | C13 | C14 | H14 | 178.2° | 180.0° |
| C14 | C13 | C15 | C17 | 2.9° | 0.0° |
| C13 | C14 | C16 | C18 | 1.0° | 0.1° |
| C13 | C14 | C16 | H14 | 180.0° | 179.9° |
| C14 | C13 | C11 | C12 | 149.3° | 0.3° |
| C14 | C13 | C15 | H15 | 177.2° | 180.0° |
| C13 | C14 | C16 | H16 | 179.0° | 179.9° |
| C11 | C13 | C15 | C17 | 179.4° | 179.7° |
| C11 | C13 | C14 | C16 | 178.6° | 179.7° |
| C13 | C11 | C12 | N2 | 177.0° | 179.9° |
| C11 | C13 | C15 | H15 | 0.6° | 0.3° |
| C11 | C13 | C14 | H14 | 1.4° | 0.2° |
| C13 | C11 | C12 | H12 | 3.0° | 0.0° |
| C15 | C17 | C18 | H17 | 180.0° | 180.0° |
| C15 | C17 | C18 | BR | 177.2° | 180.0° |
| C15 | C17 | C18 | C16 | 1.9° | 0.0° |
| C17 | C18 | BR | C16 | 175.5° | 180.0° |
| C17 | C18 | C16 | C14 | 2.9° | 0.1° |
| C18 | C17 | C15 | H15 | 179.0° | 180.0° |
| C17 | C18 | C16 | H16 | 177.1° | 180.0° |
| BR | C18 | C16 | C14 | 178.1° | 179.9° |
| BR | C18 | C17 | H17 | 2.8° | 0.0° |
| BR | C18 | C16 | H16 | 1.9° | 0.0° |
| C18 | C16 | C14 | H16 | 180.0° | 180.0° |
| C16 | C18 | C17 | H17 | 178.1° | 180.0° |
| C18 | C16 | C14 | H14 | 179.0° | 180.0° |
| C11 | C12 | N2 | H12 | 180.0° | 179.9° |
| C11 | C12 | N2 | HN2 | 179.8° | 180.0° |
| C3 | C1 | N1 | HN1 | 165.7° | 165.3° |
| C1 | C3 | H3 | H3A | 120.6° | 119.8° |
| HN1 | N1 | C1 | H1 | 74.3° | 74.8° |
| HN1 | N1 | C2 | H2 | 50.2° | 55.7° |
| HN1 | N1 | C2 | H2A | 69.9° | 63.7° |
| H7 | C7 | C9 | H9 | 2.2° | 0.1° |
| H8 | C8 | C10 | H10 | 0.3° | 0.1° |
| H10 | C10 | C9 | H9 | 1.5° | 0.1° |
| H15 | C15 | C17 | H17 | 1.0° | 0.0° |
| H14 | C14 | C16 | H16 | 1.0° | 0.1° |
| HN2 | N2 | C12 | H12 | 0.3° | 0.1° |
| H1 | C1 | C3 | H3 | 55.5° | 50.7° |
| H1 | C1 | C3 | H3A | 175.5° | 170.4° |
