JDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C13 | sing | 1.34Å | 1.36Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| N5 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C12 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C9 | sing | 1.40Å | 1.43Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C3 | sing | 1.48Å | 1.48Å | |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| N2 | C4 | sing | 1.39Å | 1.34Å | |
| C3 | N | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| N | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C8 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N4 | N5 | 109.2° | 109.0° |
| N4 | C13 | C12 | 109.0° | 106.5° |
| N4 | C13 | H7 | 125.5° | 126.7° |
| N4 | N5 | N3 | 106.4° | 110.3° |
| C13 | C12 | N3 | 104.7° | 106.0° |
| C13 | C12 | H6 | 127.6° | 127.0° |
| C12 | C13 | H7 | 125.5° | 126.8° |
| N5 | N3 | C12 | 110.7° | 108.1° |
| N5 | N3 | C9 | 120.5° | 126.0° |
| C12 | N3 | C9 | 128.7° | 125.9° |
| N3 | C12 | H6 | 127.6° | 127.0° |
| N3 | C9 | C8 | 120.3° | 120.0° |
| N3 | C9 | C10 | 120.0° | 120.1° |
| C8 | C9 | C10 | 119.7° | 119.9° |
| C9 | C8 | C7 | 119.9° | 119.9° |
| C9 | C8 | H23 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | 121.1° | 120.1° |
| C8 | C7 | H22 | 119.5° | 119.9° |
| C7 | C8 | H23 | 120.0° | 120.1° |
| C10 | C11 | C6 | 121.2° | 120.1° |
| C11 | C10 | H4 | 120.1° | 120.0° |
| C10 | C11 | H5 | 119.4° | 120.0° |
| C7 | C6 | C11 | 118.3° | 120.1° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C6 | C7 | H22 | 119.4° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.1° | 120.3° |
| C17 | C16 | H9 | 119.9° | 120.0° |
| C16 | C17 | H10 | 120.0° | 119.8° |
| C16 | C15 | C14 | 120.8° | 119.9° |
| C16 | C15 | H8 | 119.6° | 120.1° |
| C15 | C16 | H9 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H10 | 119.9° | 119.9° |
| C17 | C18 | H11 | 119.7° | 119.9° |
| C11 | C6 | C5 | 120.7° | 119.9° |
| C6 | C11 | H5 | 119.4° | 119.9° |
| C6 | C5 | N2 | 113.2° | 109.4° |
| C6 | C5 | H20 | 108.6° | 109.5° |
| C6 | C5 | H21 | 108.5° | 109.5° |
| C15 | C14 | C19 | 118.7° | 119.7° |
| C15 | C14 | C3 | 117.9° | 120.1° |
| C14 | C15 | H8 | 119.6° | 120.0° |
| C5 | N2 | C4 | 122.8° | 120.0° |
| N2 | C5 | H20 | 108.5° | 109.5° |
| N2 | C5 | H21 | 108.5° | 109.5° |
| C5 | N2 | H24 | 106.1° | 120.0° |
| C18 | C19 | C14 | 119.5° | 119.9° |
| C18 | C19 | C20 | 118.9° | 120.1° |
| C19 | C18 | H11 | 119.7° | 120.0° |
| C19 | C14 | C3 | 123.4° | 120.2° |
| C14 | C19 | C20 | 121.6° | 120.0° |
| C14 | C3 | N1 | 117.1° | 119.2° |
| C14 | C3 | N | 117.2° | 119.1° |
| C3 | N1 | C4 | 116.9° | 120.6° |
| N1 | C3 | N | 125.7° | 121.7° |
| N1 | C4 | N2 | 117.8° | 120.5° |
| N1 | C4 | C1 | 122.2° | 119.1° |
| C19 | C20 | C21 | 111.8° | 109.5° |
| C19 | C20 | C22 | 111.5° | 109.4° |
| C19 | C20 | H13 | 107.7° | 109.5° |
| N2 | C4 | C1 | 120.0° | 120.5° |
| C4 | N2 | H24 | 106.0° | 120.0° |
| C3 | N | C2 | 115.9° | 120.9° |
| C4 | C1 | C2 | 114.9° | 118.5° |
| C4 | C1 | C | 123.1° | 120.8° |
| C21 | C20 | C22 | 110.4° | 109.5° |
| C21 | C20 | H13 | 107.6° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.5° | 109.4° |
| C22 | C20 | H13 | 107.6° | 109.5° |
| C20 | C22 | H17 | 109.5° | 109.5° |
| C20 | C22 | H18 | 109.5° | 109.5° |
| C20 | C22 | H19 | 109.4° | 109.5° |
| N | C2 | C1 | 124.3° | 119.3° |
| N | C2 | H12 | 117.8° | 120.3° |
| C2 | C1 | C | 122.0° | 120.7° |
| C1 | C2 | H12 | 117.8° | 120.3° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.4° |
| H20 | C5 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | N4 | N5 | N3 | 0.2° | 0.4° |
| N4 | C13 | C12 | N3 | 0.3° | 0.0° |
| N4 | C13 | C12 | H6 | 179.7° | 179.6° |
| N5 | N4 | C13 | C12 | 0.1° | 0.3° |
| N4 | N5 | N3 | C12 | 0.5° | 0.4° |
| N4 | N5 | N3 | C9 | 176.9° | 179.6° |
| N5 | N4 | C13 | H7 | 179.9° | 179.8° |
| C13 | C12 | N3 | N5 | 0.5° | 0.2° |
| C13 | C12 | N3 | H6 | 180.0° | 179.7° |
| C13 | C12 | N3 | C9 | 176.6° | 179.8° |
| N5 | N3 | C12 | C9 | 177.1° | 180.0° |
| N5 | N3 | C9 | C8 | 22.6° | 0.0° |
| N5 | N3 | C9 | C10 | 155.1° | 179.5° |
| N5 | N3 | C12 | H6 | 179.5° | 179.9° |
| C12 | N3 | C9 | C8 | 160.5° | 180.0° |
| C12 | N3 | C9 | C10 | 21.8° | 0.5° |
| N3 | C12 | C13 | H7 | 179.6° | 180.0° |
| N3 | C9 | C8 | C10 | 177.7° | 179.6° |
| N3 | C9 | C8 | C7 | 177.2° | 179.9° |
| N3 | C9 | C10 | C11 | 177.2° | 179.9° |
| N3 | C9 | C10 | H4 | 2.9° | 0.2° |
| C9 | N3 | C12 | H6 | 3.4° | 0.1° |
| N3 | C9 | C8 | H23 | 2.8° | 0.2° |
| C9 | C8 | C7 | H23 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.6° | 0.6° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C8 | C9 | C10 | H4 | 179.4° | 179.8° |
| C9 | C8 | C7 | H22 | 179.9° | 179.8° |
| C10 | C9 | C8 | C7 | 0.6° | 0.5° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.1° | 0.3° |
| C9 | C10 | C11 | H5 | 179.9° | 179.8° |
| C10 | C9 | C8 | H23 | 179.4° | 179.8° |
| C8 | C7 | C6 | H22 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.4° | 0.0° |
| C8 | C7 | C6 | C5 | 179.6° | 180.0° |
| C10 | C11 | C6 | C7 | 0.4° | 0.1° |
| C10 | C11 | C6 | H5 | 180.0° | 179.9° |
| C10 | C11 | C6 | C5 | 179.6° | 179.9° |
| C7 | C6 | C11 | C5 | 180.0° | 180.0° |
| C7 | C6 | C5 | N2 | 110.8° | 90.0° |
| C7 | C6 | C11 | H5 | 179.6° | 180.0° |
| C7 | C6 | C5 | H20 | 128.7° | 30.0° |
| C7 | C6 | C5 | H21 | 9.8° | 150.0° |
| C6 | C7 | C8 | H23 | 179.9° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C15 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | H11 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C16 | C15 | C14 | C3 | 179.5° | 179.8° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.4° | 0.0° |
| C17 | C18 | C19 | C20 | 178.9° | 179.7° |
| C18 | C17 | C16 | H9 | 179.9° | 180.0° |
| C11 | C6 | C5 | N2 | 69.2° | 90.0° |
| C6 | C11 | C10 | H4 | 179.9° | 180.0° |
| C11 | C6 | C5 | H20 | 51.3° | 150.0° |
| C11 | C6 | C5 | H21 | 170.2° | 30.0° |
| C11 | C6 | C7 | H22 | 179.6° | 180.0° |
| C6 | C5 | N2 | H20 | 120.6° | 120.0° |
| C6 | C5 | N2 | H21 | 120.6° | 120.0° |
| C6 | C5 | N2 | C4 | 95.4° | 180.0° |
| C5 | C6 | C11 | H5 | 0.4° | 0.0° |
| C6 | C5 | H20 | H21 | 118.3° | 120.0° |
| C5 | C6 | C7 | H22 | 0.4° | 0.0° |
| C6 | C5 | N2 | H24 | 26.4° | 0.0° |
| C15 | C14 | C19 | C18 | 0.4° | 0.0° |
| C15 | C14 | C19 | C3 | 179.2° | 179.8° |
| C15 | C14 | C3 | N1 | 52.0° | 49.9° |
| C15 | C14 | C19 | C20 | 178.9° | 179.7° |
| C15 | C14 | C3 | N | 126.9° | 130.1° |
| C14 | C15 | C16 | H9 | 179.9° | 180.0° |
| C5 | N2 | C4 | N1 | 0.5° | 0.0° |
| C5 | N2 | C4 | H24 | 121.9° | 179.9° |
| C5 | N2 | C4 | C1 | 179.5° | 180.0° |
| N2 | C5 | H20 | H21 | 118.3° | 120.0° |
| C18 | C19 | C14 | C20 | 179.3° | 179.7° |
| C18 | C19 | C14 | C3 | 179.6° | 179.8° |
| C18 | C19 | C20 | C21 | 68.6° | 54.4° |
| C18 | C19 | C20 | C22 | 55.6° | 65.6° |
| C19 | C18 | C17 | H10 | 179.8° | 180.0° |
| C18 | C19 | C20 | H13 | 173.4° | 174.4° |
| C19 | C14 | C3 | N1 | 127.2° | 130.3° |
| C19 | C14 | C3 | N | 54.0° | 49.7° |
| C14 | C19 | C20 | C21 | 110.7° | 125.9° |
| C14 | C19 | C20 | C22 | 125.1° | 114.1° |
| C19 | C14 | C15 | H8 | 179.7° | 180.0° |
| C14 | C19 | C18 | H11 | 179.7° | 179.9° |
| C14 | C19 | C20 | H13 | 7.3° | 5.9° |
| C14 | C3 | N1 | N | 178.8° | 180.0° |
| C14 | C3 | N1 | C4 | 179.0° | 180.0° |
| C3 | C14 | C19 | C20 | 0.3° | 0.1° |
| C14 | C3 | N | C2 | 179.3° | 180.0° |
| C3 | C14 | C15 | H8 | 0.5° | 0.2° |
| C3 | N1 | C4 | N2 | 179.5° | 180.0° |
| C3 | N1 | C4 | C1 | 0.5° | 0.1° |
| N1 | C3 | N | C2 | 0.5° | 0.0° |
| N1 | C4 | N2 | C1 | 179.9° | 180.0° |
| C4 | N1 | C3 | N | 0.2° | 0.0° |
| N1 | C4 | C1 | C2 | 0.8° | 0.0° |
| N1 | C4 | C1 | C | 178.3° | 180.0° |
| N1 | C4 | N2 | H24 | 122.3° | 180.0° |
| C19 | C20 | C21 | C22 | 124.7° | 120.0° |
| C19 | C20 | C21 | H13 | 118.1° | 120.0° |
| C19 | C20 | C22 | H13 | 117.9° | 120.0° |
| C20 | C19 | C18 | H11 | 1.0° | 0.4° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | H15 | 60.0° | 60.0° |
| C19 | C20 | C21 | H16 | 60.0° | 60.0° |
| C19 | C20 | C22 | H17 | 180.0° | 60.0° |
| C19 | C20 | C22 | H18 | 60.0° | 180.0° |
| C19 | C20 | C22 | H19 | 60.0° | 60.0° |
| N2 | C4 | C1 | C2 | 179.2° | 180.0° |
| N2 | C4 | C1 | C | 1.7° | 0.1° |
| C4 | N2 | C5 | H20 | 144.0° | 60.1° |
| C4 | N2 | C5 | H21 | 25.1° | 60.0° |
| C3 | N | C2 | C1 | 0.1° | 0.0° |
| C3 | N | C2 | H12 | 179.9° | 180.0° |
| C4 | C1 | C2 | N | 0.5° | 0.0° |
| C4 | C1 | C2 | C | 179.1° | 179.9° |
| C4 | C1 | C | H1 | 89.5° | 89.9° |
| C4 | C1 | C | H2 | 150.5° | 30.0° |
| C4 | C1 | C | H3 | 30.5° | 150.0° |
| C4 | C1 | C2 | H12 | 179.5° | 180.0° |
| C1 | C4 | N2 | H24 | 57.6° | 0.1° |
| C21 | C20 | C22 | H13 | 117.2° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H16 | 120.0° | 119.9° |
| C20 | C21 | H15 | H16 | 120.0° | 119.9° |
| C21 | C20 | C22 | H17 | 55.2° | 180.0° |
| C21 | C20 | C22 | H18 | 64.9° | 60.0° |
| C21 | C20 | C22 | H19 | 175.1° | 60.0° |
| C22 | C20 | C21 | H14 | 55.3° | 60.0° |
| C22 | C20 | C21 | H15 | 175.3° | 179.9° |
| C22 | C20 | C21 | H16 | 64.7° | 60.0° |
| C20 | C22 | H17 | H18 | 120.0° | 120.0° |
| C20 | C22 | H17 | H19 | 120.0° | 120.0° |
| C20 | C22 | H18 | H19 | 120.0° | 120.0° |
| N | C2 | C1 | H12 | 180.0° | 180.0° |
| N | C2 | C1 | C | 178.7° | 179.9° |
| C2 | C1 | C | H1 | 89.5° | 90.0° |
| C2 | C1 | C | H2 | 30.5° | 150.0° |
| C2 | C1 | C | H3 | 150.4° | 30.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 1.3° | 0.1° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 0.1° | 0.1° |
| H6 | C12 | C13 | H7 | 0.4° | 0.3° |
| H8 | C15 | C16 | H9 | 0.1° | 0.0° |
| H9 | C16 | C17 | H10 | 0.1° | 0.0° |
| H10 | C17 | C18 | H11 | 0.2° | 0.1° |
| H13 | C20 | C21 | H14 | 61.9° | 60.1° |
| H13 | C20 | C21 | H15 | 58.1° | 60.0° |
| H13 | C20 | C21 | H16 | 178.1° | 180.0° |
| H13 | C20 | C22 | H17 | 62.1° | 60.0° |
| H13 | C20 | C22 | H18 | 177.9° | 60.0° |
| H13 | C20 | C22 | H19 | 57.9° | 180.0° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
| H20 | C5 | N2 | H24 | 94.1° | 120.0° |
| H21 | C5 | N2 | H24 | 147.0° | 120.0° |
| H22 | C7 | C8 | H23 | 0.1° | 0.0° |
