591
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C5 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | N3 | sing | 1.37Å | 1.35Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | |
| N3 | C9 | sing | 1.46Å | 1.44Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.49Å | |
| N4 | C8 | doub | 1.30Å | 1.28Å | |
| N4 | C6 | sing | 1.47Å | 1.49Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | C8 | sing | 1.37Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C10 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.52Å | 1.52Å | |
| N6 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| N6 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C19 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C15 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C14 | sing | 1.48Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | N1 | 108.1° | 109.4° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C1 | C2 | H2A | 109.9° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| N2 | N1 | C3 | 113.8° | 107.9° |
| N2 | N1 | C2 | 119.4° | 126.1° |
| N1 | N2 | C5 | 103.7° | 108.3° |
| C3 | N1 | C2 | 126.9° | 126.0° |
| N1 | C3 | C4 | 105.8° | 107.8° |
| N1 | C3 | H3 | 127.1° | 126.2° |
| N1 | C2 | H2 | 109.9° | 109.5° |
| N1 | C2 | H2A | 109.9° | 109.5° |
| O1 | C7 | N3 | 126.9° | 127.4° |
| O1 | C7 | C6 | 126.9° | 127.4° |
| H2 | C2 | H2A | 109.0° | 109.5° |
| N2 | C5 | C4 | 112.4° | 108.2° |
| N2 | C5 | H5 | 123.8° | 125.9° |
| C4 | C3 | H3 | 127.1° | 126.1° |
| C3 | C4 | C5 | 104.3° | 107.9° |
| C3 | C4 | C6 | 127.9° | 126.1° |
| C8 | N3 | C7 | 108.2° | 110.6° |
| C8 | N3 | C9 | 129.4° | 124.7° |
| N3 | C8 | N4 | 116.4° | 112.8° |
| N3 | C8 | N5 | 120.4° | 123.6° |
| C7 | N3 | C9 | 122.4° | 124.7° |
| N3 | C7 | C6 | 106.2° | 105.1° |
| N3 | C9 | H9 | 109.5° | 109.5° |
| N3 | C9 | H9A | 109.5° | 109.4° |
| N3 | C9 | H9B | 109.5° | 109.5° |
| C5 | C4 | C6 | 127.8° | 126.0° |
| C4 | C5 | H5 | 123.8° | 125.9° |
| C4 | C6 | N4 | 107.1° | 110.5° |
| C4 | C6 | C10 | 109.3° | 110.5° |
| C4 | C6 | C7 | 112.7° | 110.9° |
| C8 | N4 | C6 | 105.4° | 107.5° |
| N4 | C8 | N5 | 118.3° | 123.6° |
| N4 | C6 | C10 | 116.7° | 110.5° |
| N4 | C6 | C7 | 102.7° | 103.9° |
| C8 | N5 | HN5 | 120.0° | 120.0° |
| C8 | N5 | HN5A | 120.0° | 120.0° |
| HN5 | N5 | HN5A | 120.0° | 120.0° |
| C10 | C6 | C7 | 108.2° | 110.4° |
| C6 | C10 | C15 | 119.0° | 119.9° |
| C6 | C10 | C11 | 123.4° | 120.0° |
| C17 | N6 | C18 | 116.1° | 120.9° |
| N6 | C17 | C16 | 124.6° | 119.0° |
| N6 | C17 | H17 | 117.7° | 120.5° |
| N6 | C18 | N7 | 125.1° | 122.0° |
| N6 | C18 | H18 | 117.5° | 119.0° |
| C18 | N7 | C19 | 116.1° | 121.0° |
| N7 | C18 | H18 | 117.5° | 119.0° |
| N7 | C19 | C16 | 124.8° | 118.9° |
| N7 | C19 | H19 | 117.6° | 120.6° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| C15 | C10 | C11 | 117.7° | 120.1° |
| C10 | C15 | C14 | 122.7° | 119.9° |
| C10 | C15 | H15 | 118.7° | 120.1° |
| C10 | C11 | C12 | 120.7° | 120.3° |
| C10 | C11 | H11 | 119.6° | 119.9° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C12 | C13 | H13 | 119.5° | 120.1° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | C16 | 123.7° | 120.1° |
| C13 | C14 | C15 | 117.8° | 119.7° |
| C16 | C14 | C15 | 118.5° | 120.2° |
| C14 | C16 | C17 | 124.1° | 120.9° |
| C14 | C16 | C19 | 122.6° | 120.9° |
| C14 | C15 | H15 | 118.7° | 120.0° |
| C17 | C16 | C19 | 113.4° | 118.1° |
| C16 | C17 | H17 | 117.7° | 120.6° |
| C16 | C19 | H19 | 117.6° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | N1 | N2 | 77.6° | 54.7° |
| C1 | C2 | N1 | C3 | 102.0° | 125.1° |
| C1 | C2 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N1 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.5° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | N1 | 180.0° | 60.0° |
| H1 | C1 | C2 | H2 | 60.0° | 180.0° |
| H1 | C1 | C2 | H2A | 60.0° | 60.0° |
| H1A | C1 | C2 | N1 | 60.0° | 180.0° |
| H1A | C1 | C2 | H2 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2A | 180.0° | 60.0° |
| H1B | C1 | C2 | N1 | 60.0° | 60.0° |
| H1B | C1 | C2 | H2 | 180.0° | 60.0° |
| H1B | C1 | C2 | H2A | 60.0° | 180.0° |
| N2 | N1 | C3 | C2 | 179.6° | 179.8° |
| N2 | N1 | C2 | H2 | 42.4° | 174.7° |
| N2 | N1 | C2 | H2A | 162.4° | 65.3° |
| N2 | N1 | C3 | C4 | 0.3° | 0.2° |
| N2 | N1 | C3 | H3 | 179.7° | 179.7° |
| N1 | N2 | C5 | C4 | 0.0° | 0.2° |
| N1 | N2 | C5 | H5 | 180.0° | 180.0° |
| C3 | N1 | C2 | H2 | 138.0° | 5.1° |
| C3 | N1 | C2 | H2A | 18.0° | 115.0° |
| C3 | N1 | N2 | C5 | 0.2° | 0.0° |
| N1 | C3 | C4 | H3 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 0.3° | 0.3° |
| N1 | C3 | C4 | C6 | 179.1° | 180.0° |
| N1 | C2 | H2 | H2A | 120.6° | 120.0° |
| C2 | N1 | N2 | C5 | 179.9° | 179.8° |
| C2 | N1 | C3 | C4 | 179.9° | 180.0° |
| C2 | N1 | C3 | H3 | 0.0° | 0.1° |
| O1 | C7 | N3 | C8 | 179.9° | 179.8° |
| O1 | C7 | N3 | C6 | 178.6° | 179.9° |
| O1 | C7 | N3 | C9 | 1.2° | 0.1° |
| O1 | C7 | C6 | C4 | 59.9° | 61.6° |
| O1 | C7 | C6 | N4 | 174.8° | 179.7° |
| O1 | C7 | C6 | C10 | 61.2° | 61.2° |
| N2 | C5 | C4 | C3 | 0.2° | 0.4° |
| N2 | C5 | C4 | H5 | 180.0° | 179.8° |
| N2 | C5 | C4 | C6 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.8° | 179.6° |
| C3 | C4 | C6 | N4 | 128.2° | 20.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C3 | C4 | C6 | C10 | 104.5° | 102.1° |
| C3 | C4 | C6 | C7 | 15.9° | 135.3° |
| H3 | C3 | C4 | C5 | 179.7° | 179.6° |
| H3 | C3 | C4 | C6 | 0.9° | 0.0° |
| C8 | N3 | C7 | C9 | 178.9° | 179.7° |
| N3 | C8 | N4 | N5 | 155.4° | 179.7° |
| N3 | C8 | N4 | C6 | 10.2° | 0.3° |
| N3 | C8 | N5 | HN5 | 154.4° | 179.8° |
| N3 | C8 | N5 | HN5A | 25.6° | 0.2° |
| C8 | N3 | C7 | C6 | 1.3° | 0.2° |
| C8 | N3 | C9 | H9 | 180.0° | 90.3° |
| C8 | N3 | C9 | H9A | 60.0° | 29.7° |
| C8 | N3 | C9 | H9B | 60.0° | 149.7° |
| N3 | C7 | C6 | C4 | 121.6° | 118.4° |
| C7 | N3 | C8 | N4 | 5.9° | 0.0° |
| N3 | C7 | C6 | N4 | 6.7° | 0.4° |
| C7 | N3 | C8 | N5 | 160.8° | 179.7° |
| N3 | C7 | C6 | C10 | 117.4° | 118.9° |
| C7 | N3 | C9 | H9 | 1.3° | 90.0° |
| C7 | N3 | C9 | H9A | 118.7° | 150.0° |
| C7 | N3 | C9 | H9B | 121.3° | 30.0° |
| C9 | N3 | C8 | N4 | 172.9° | 179.7° |
| C9 | N3 | C8 | N5 | 18.0° | 0.0° |
| C9 | N3 | C7 | C6 | 179.8° | 180.0° |
| N3 | C9 | H9 | H9A | 120.0° | 120.0° |
| N3 | C9 | H9 | H9B | 120.0° | 120.0° |
| N3 | C9 | H9A | H9B | 120.0° | 120.0° |
| C5 | C4 | C6 | N4 | 50.4° | 159.0° |
| C5 | C4 | C6 | C10 | 76.9° | 78.4° |
| C5 | C4 | C6 | C7 | 162.7° | 44.3° |
| C4 | C6 | N4 | C8 | 128.7° | 118.6° |
| C4 | C6 | N4 | C10 | 122.9° | 122.6° |
| C4 | C6 | N4 | C7 | 119.0° | 119.0° |
| C6 | C4 | C5 | H5 | 1.0° | 0.2° |
| C4 | C6 | C10 | C7 | 123.1° | 123.0° |
| C4 | C6 | C10 | C15 | 171.3° | 65.7° |
| C4 | C6 | C10 | C11 | 9.4° | 114.0° |
| N4 | C8 | N5 | HN5 | 0.0° | 0.1° |
| N4 | C8 | N5 | HN5A | 180.0° | 179.9° |
| C8 | N4 | C6 | C10 | 108.4° | 118.8° |
| C8 | N4 | C6 | C7 | 9.8° | 0.4° |
| C6 | N4 | C8 | N5 | 165.7° | 180.0° |
| N4 | C6 | C10 | C7 | 115.2° | 114.4° |
| N4 | C6 | C10 | C15 | 49.6° | 171.7° |
| N4 | C6 | C10 | C11 | 131.1° | 8.6° |
| C8 | N5 | HN5 | HN5A | 180.0° | 180.0° |
| C6 | C10 | C15 | C11 | 179.4° | 179.7° |
| C6 | C10 | C11 | C12 | 179.9° | 180.0° |
| C6 | C10 | C11 | H11 | 0.1° | 0.1° |
| C6 | C10 | C15 | C14 | 180.0° | 179.7° |
| C6 | C10 | C15 | H15 | 0.0° | 0.2° |
| C7 | C6 | C10 | C15 | 65.6° | 57.3° |
| C7 | C6 | C10 | C11 | 113.7° | 123.0° |
| C17 | N6 | C18 | N7 | 0.1° | 0.0° |
| N6 | C17 | C16 | C14 | 179.8° | 180.0° |
| N6 | C17 | C16 | H17 | 180.0° | 180.0° |
| N6 | C17 | C16 | C19 | 0.2° | 0.0° |
| C17 | N6 | C18 | H18 | 179.9° | 180.0° |
| N6 | C18 | N7 | H18 | 180.0° | 180.0° |
| N6 | C18 | N7 | C19 | 0.1° | 0.0° |
| C18 | N6 | C17 | C16 | 0.2° | 0.0° |
| C18 | N6 | C17 | H17 | 179.8° | 180.0° |
| C18 | N7 | C19 | C16 | 0.2° | 0.0° |
| C18 | N7 | C19 | H19 | 179.8° | 180.0° |
| N7 | C19 | C16 | C14 | 179.9° | 180.0° |
| N7 | C19 | C16 | C17 | 0.2° | 0.0° |
| N7 | C19 | C16 | H19 | 180.0° | 180.0° |
| C19 | N7 | C18 | H18 | 179.9° | 180.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| C15 | C10 | C11 | C12 | 0.5° | 0.3° |
| C15 | C10 | C11 | H11 | 179.4° | 179.8° |
| C10 | C15 | C14 | C13 | 0.5° | 0.5° |
| C10 | C15 | C14 | C16 | 179.0° | 179.7° |
| C10 | C15 | C14 | H15 | 180.0° | 179.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.6° |
| C11 | C10 | C15 | H15 | 179.4° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C16 | 178.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| C13 | C14 | C16 | C15 | 178.4° | 179.7° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C13 | C14 | C16 | C17 | 128.5° | 180.0° |
| C13 | C14 | C16 | C19 | 51.9° | 0.0° |
| H13 | C13 | C14 | C16 | 1.2° | 0.0° |
| H13 | C13 | C14 | C15 | 179.6° | 179.7° |
| C16 | C14 | C15 | H15 | 1.0° | 0.2° |
| C14 | C16 | C17 | C19 | 179.7° | 180.0° |
| C14 | C16 | C17 | H17 | 0.1° | 0.0° |
| C14 | C16 | C19 | H19 | 0.1° | 0.0° |
| C15 | C14 | C16 | C17 | 53.1° | 0.2° |
| C15 | C14 | C16 | C19 | 126.5° | 179.8° |
| C17 | C16 | C19 | H19 | 179.8° | 180.0° |
| C19 | C16 | C17 | H17 | 179.8° | 180.0° |
