63E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| N3 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.47Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| N13 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | N16 | sing | 1.38Å | 1.39Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.3° | 119.3° |
| C1 | C2 | N3 | 121.1° | 121.6° |
| C2 | C1 | H1 | 120.3° | 120.3° |
| C1 | C2 | H2 | 119.5° | 119.2° |
| C1 | C4 | C5 | 118.6° | 118.1° |
| C4 | C1 | H1 | 120.3° | 120.3° |
| C1 | C4 | H10 | 120.7° | 121.0° |
| C2 | N3 | C6 | 122.1° | 121.6° |
| N3 | C2 | H2 | 119.4° | 119.2° |
| C4 | C5 | C6 | 119.0° | 119.5° |
| C4 | C5 | C9 | 135.2° | 134.3° |
| C5 | C4 | H10 | 120.7° | 121.0° |
| C12 | C17 | C18 | 108.2° | 109.5° |
| C17 | C12 | C11 | 121.6° | 120.3° |
| C17 | C12 | N13 | 118.9° | 120.3° |
| C12 | C17 | H14 | 109.8° | 109.5° |
| C12 | C17 | H15 | 109.8° | 109.5° |
| C17 | C18 | C19 | 110.5° | 109.5° |
| C18 | C17 | H14 | 109.8° | 109.5° |
| C18 | C17 | H15 | 109.8° | 109.5° |
| C17 | C18 | H16 | 109.2° | 109.4° |
| C17 | C18 | H17 | 109.2° | 109.5° |
| N3 | C6 | C5 | 119.9° | 119.8° |
| N3 | C6 | N7 | 132.6° | 133.0° |
| C6 | C5 | C9 | 105.9° | 106.2° |
| C5 | C6 | N7 | 107.4° | 107.2° |
| C5 | C9 | C10 | 129.0° | 126.8° |
| C5 | C9 | C8 | 106.0° | 106.5° |
| C12 | C11 | C10 | 117.5° | 118.5° |
| C11 | C12 | N13 | 119.4° | 119.3° |
| C12 | C11 | H4 | 121.3° | 120.8° |
| C11 | C10 | C9 | 123.1° | 120.6° |
| C11 | C10 | N15 | 119.0° | 118.9° |
| C10 | C11 | H4 | 121.2° | 120.7° |
| C6 | N7 | C8 | 110.4° | 110.4° |
| C6 | N7 | H11 | 124.8° | 124.8° |
| C12 | N13 | C14 | 121.9° | 121.0° |
| C10 | C9 | C8 | 124.9° | 126.7° |
| C9 | C10 | N15 | 117.7° | 120.5° |
| C9 | C8 | N7 | 110.3° | 109.8° |
| C9 | C8 | H3 | 124.9° | 125.1° |
| N7 | C8 | H3 | 124.9° | 125.1° |
| C8 | N7 | H11 | 124.8° | 124.8° |
| C10 | N15 | C14 | 121.7° | 120.6° |
| C18 | C19 | C20 | 112.7° | 109.5° |
| C18 | C19 | H5 | 108.7° | 109.4° |
| C18 | C19 | H6 | 108.6° | 109.5° |
| C19 | C18 | H16 | 109.2° | 109.4° |
| C19 | C18 | H17 | 109.2° | 109.6° |
| C20 | C19 | H5 | 108.7° | 109.4° |
| C20 | C19 | H6 | 108.7° | 109.5° |
| C19 | C20 | H7 | 109.5° | 109.5° |
| C19 | C20 | H8 | 109.4° | 109.4° |
| C19 | C20 | H9 | 109.5° | 109.4° |
| N13 | C14 | N15 | 120.5° | 121.7° |
| N13 | C14 | N16 | 120.2° | 119.2° |
| N15 | C14 | N16 | 119.2° | 119.2° |
| C14 | N16 | H12 | 109.5° | 120.0° |
| C14 | N16 | H13 | 109.5° | 120.0° |
| H5 | C19 | H6 | 109.4° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H12 | N16 | H13 | 109.5° | 119.9° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C4 | C5 | 1.3° | 0.0° |
| C1 | C2 | N3 | C6 | 0.3° | 0.0° |
| C2 | C1 | C4 | H10 | 178.7° | 179.9° |
| C4 | C1 | C2 | N3 | 1.3° | 0.0° |
| C1 | C4 | C5 | H10 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.4° | 0.0° |
| C1 | C4 | C5 | C9 | 179.7° | 180.0° |
| C4 | C1 | C2 | H2 | 178.7° | 180.0° |
| C2 | N3 | C6 | C5 | 0.6° | 0.0° |
| C2 | N3 | C6 | N7 | 178.9° | 180.0° |
| N3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C4 | C5 | C6 | N3 | 0.5° | 0.0° |
| C4 | C5 | C6 | C9 | 179.5° | 180.0° |
| C4 | C5 | C6 | N7 | 179.2° | 180.0° |
| C4 | C5 | C9 | C10 | 2.7° | 0.0° |
| C4 | C5 | C9 | C8 | 179.8° | 180.0° |
| C5 | C4 | C1 | H1 | 178.7° | 179.7° |
| C12 | C17 | C18 | H14 | 119.8° | 120.0° |
| C12 | C17 | C18 | H15 | 119.8° | 120.1° |
| C17 | C12 | C11 | N13 | 176.9° | 179.9° |
| C17 | C12 | C11 | C10 | 176.5° | 180.0° |
| C12 | C17 | C18 | C19 | 161.9° | 180.0° |
| C17 | C12 | N13 | C14 | 177.1° | 180.0° |
| C17 | C12 | C11 | H4 | 3.5° | 0.0° |
| C12 | C17 | H14 | H15 | 120.5° | 120.0° |
| C12 | C17 | C18 | H16 | 77.9° | 60.0° |
| C12 | C17 | C18 | H17 | 41.8° | 59.9° |
| C18 | C17 | C12 | C11 | 100.4° | 125.0° |
| C18 | C17 | C12 | N13 | 76.4° | 55.1° |
| C17 | C18 | C19 | H16 | 120.2° | 120.0° |
| C17 | C18 | C19 | H17 | 120.2° | 120.0° |
| C17 | C18 | C19 | C20 | 128.9° | 180.0° |
| C17 | C18 | C19 | H5 | 8.4° | 60.0° |
| C17 | C18 | C19 | H6 | 110.6° | 60.0° |
| C18 | C17 | H14 | H15 | 120.6° | 119.9° |
| C17 | C18 | H16 | H17 | 119.5° | 120.0° |
| N3 | C6 | C5 | N7 | 178.7° | 179.9° |
| N3 | C6 | C5 | C9 | 178.9° | 180.0° |
| N3 | C6 | N7 | C8 | 179.4° | 179.9° |
| C6 | N3 | C2 | H2 | 179.6° | 180.0° |
| N3 | C6 | N7 | H11 | 0.6° | 0.0° |
| C6 | C5 | C9 | C10 | 178.0° | 180.0° |
| C6 | C5 | C9 | C8 | 0.5° | 0.1° |
| C5 | C6 | N7 | C8 | 0.9° | 0.0° |
| C6 | C5 | C4 | H10 | 179.6° | 179.9° |
| C5 | C6 | N7 | H11 | 179.1° | 180.0° |
| C5 | C9 | C10 | C11 | 7.5° | 179.8° |
| C9 | C5 | C6 | N7 | 0.2° | 0.0° |
| C5 | C9 | C10 | C8 | 177.1° | 180.0° |
| C5 | C9 | C8 | N7 | 1.0° | 0.1° |
| C5 | C9 | C10 | N15 | 177.7° | 0.1° |
| C5 | C9 | C8 | H3 | 178.9° | 180.0° |
| C9 | C5 | C4 | H10 | 0.3° | 0.1° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 176.3° | 180.0° |
| C12 | C11 | C10 | N15 | 1.5° | 0.3° |
| C11 | C12 | N13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C17 | H14 | 139.7° | 115.0° |
| C11 | C12 | C17 | H15 | 19.4° | 5.0° |
| C10 | C11 | C12 | N13 | 0.4° | 0.0° |
| C11 | C10 | C9 | N15 | 174.9° | 179.7° |
| C11 | C10 | C9 | C8 | 169.6° | 0.3° |
| C11 | C10 | N15 | C14 | 2.2° | 0.6° |
| C6 | N7 | C8 | C9 | 1.3° | 0.0° |
| C6 | N7 | C8 | H11 | 180.0° | 180.0° |
| C6 | N7 | C8 | H3 | 178.7° | 180.0° |
| C12 | N13 | C14 | N15 | 0.4° | 0.2° |
| C12 | N13 | C14 | N16 | 177.7° | 180.0° |
| N13 | C12 | C11 | H4 | 179.6° | 179.9° |
| N13 | C12 | C17 | H14 | 43.4° | 64.9° |
| N13 | C12 | C17 | H15 | 163.7° | 175.1° |
| C10 | C9 | C8 | N7 | 178.7° | 180.0° |
| C9 | C10 | N15 | C14 | 177.3° | 179.7° |
| C10 | C9 | C8 | H3 | 1.3° | 0.0° |
| C9 | C10 | C11 | H4 | 3.7° | 0.0° |
| C9 | C8 | N7 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | N15 | 5.3° | 180.0° |
| C9 | C8 | N7 | H11 | 178.7° | 180.0° |
| C10 | N15 | C14 | N13 | 1.7° | 0.6° |
| C10 | N15 | C14 | N16 | 179.0° | 179.7° |
| N15 | C10 | C11 | H4 | 178.5° | 179.7° |
| C18 | C19 | C20 | H5 | 120.5° | 119.9° |
| C18 | C19 | C20 | H6 | 120.5° | 120.1° |
| C18 | C19 | H5 | H6 | 118.5° | 120.1° |
| C18 | C19 | C20 | H7 | 180.0° | 59.9° |
| C18 | C19 | C20 | H8 | 60.0° | 60.0° |
| C18 | C19 | C20 | H9 | 60.0° | 180.0° |
| C19 | C18 | C17 | H14 | 42.1° | 59.9° |
| C19 | C18 | C17 | H15 | 78.3° | 60.0° |
| C19 | C18 | H16 | H17 | 119.5° | 120.1° |
| C20 | C19 | H5 | H6 | 118.5° | 120.0° |
| C19 | C20 | H7 | H8 | 120.0° | 119.9° |
| C19 | C20 | H7 | H9 | 120.0° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C19 | C18 | H16 | 110.9° | 60.1° |
| C20 | C19 | C18 | H17 | 8.8° | 59.9° |
| N13 | C14 | N15 | N16 | 177.3° | 179.7° |
| N13 | C14 | N16 | H12 | 0.0° | 0.0° |
| N13 | C14 | N16 | H13 | 120.0° | 179.9° |
| N15 | C14 | N16 | H12 | 177.3° | 179.7° |
| N15 | C14 | N16 | H13 | 62.7° | 0.4° |
| C14 | N16 | H12 | H13 | 120.0° | 179.9° |
| H1 | C1 | C2 | H2 | 1.3° | 0.3° |
| H1 | C1 | C4 | H10 | 1.3° | 0.2° |
| H3 | C8 | N7 | H11 | 1.3° | 0.1° |
| H5 | C19 | C20 | H7 | 59.5° | 60.0° |
| H5 | C19 | C20 | H8 | 179.5° | 180.0° |
| H5 | C19 | C20 | H9 | 60.5° | 60.0° |
| H5 | C19 | C18 | H16 | 128.6° | 180.0° |
| H5 | C19 | C18 | H17 | 111.7° | 60.0° |
| H6 | C19 | C20 | H7 | 59.6° | 180.0° |
| H6 | C19 | C20 | H8 | 60.5° | 60.0° |
| H6 | C19 | C20 | H9 | 179.5° | 60.0° |
| H6 | C19 | C18 | H16 | 9.6° | 60.0° |
| H6 | C19 | C18 | H17 | 129.3° | 180.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.1° |
| H14 | C17 | C18 | H16 | 162.3° | 60.0° |
| H14 | C17 | C18 | H17 | 78.0° | 180.0° |
| H15 | C17 | C18 | H16 | 41.9° | 179.9° |
| H15 | C17 | C18 | H17 | 161.6° | 60.1° |
