Q60
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.46Å | 1.47Å | |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| N2 | C5 | sing | 1.46Å | 1.47Å | |
| O | C4 | doub | 1.22Å | 1.22Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| N4 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | N | sing | 1.29Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N | C | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N3 | C17 | 117.3° | 121.8° |
| N3 | C18 | C14 | 124.0° | 120.8° |
| N3 | C18 | H18 | 118.0° | 119.7° |
| N3 | C17 | C16 | 123.3° | 120.8° |
| N3 | C17 | H11 | 118.4° | 119.6° |
| C18 | C14 | C13 | 121.5° | 120.5° |
| C18 | C14 | C15 | 117.1° | 119.1° |
| C14 | C18 | H18 | 118.0° | 119.6° |
| C17 | C16 | C15 | 118.2° | 119.1° |
| C16 | C17 | H11 | 118.3° | 119.6° |
| C17 | C16 | H19 | 120.9° | 120.4° |
| C13 | C14 | C15 | 121.4° | 120.4° |
| C14 | C13 | N2 | 113.5° | 109.4° |
| C14 | C13 | H8 | 108.5° | 109.5° |
| C14 | C13 | H9 | 108.5° | 109.5° |
| C14 | C15 | C16 | 120.1° | 118.4° |
| C14 | C15 | H10 | 120.0° | 120.8° |
| C13 | N2 | C4 | 119.4° | 120.0° |
| C13 | N2 | C5 | 115.9° | 120.0° |
| N2 | C13 | H8 | 108.4° | 109.5° |
| N2 | C13 | H9 | 108.4° | 109.5° |
| C16 | C15 | H10 | 119.9° | 120.8° |
| C15 | C16 | H19 | 120.9° | 120.4° |
| C4 | N2 | C5 | 124.4° | 120.0° |
| N2 | C4 | O | 121.3° | 120.0° |
| N2 | C4 | N1 | 116.5° | 120.0° |
| N2 | C5 | C6 | 113.0° | 109.5° |
| N2 | C5 | H2 | 108.6° | 109.5° |
| N2 | C5 | H3 | 108.6° | 109.5° |
| O | C4 | N1 | 122.1° | 120.0° |
| C4 | N1 | C3 | 124.5° | 120.0° |
| C4 | N1 | H1 | 117.7° | 120.0° |
| C5 | C6 | C7 | 114.0° | 109.5° |
| C6 | C5 | H2 | 108.6° | 109.5° |
| C6 | C5 | H3 | 108.6° | 109.4° |
| C5 | C6 | H4 | 108.3° | 109.5° |
| C5 | C6 | H5 | 108.3° | 109.5° |
| C11 | C12 | C7 | 120.8° | 119.9° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | H20 | 119.6° | 120.0° |
| C12 | C11 | H21 | 119.9° | 120.0° |
| C12 | C7 | C6 | 120.5° | 119.9° |
| C12 | C7 | C8 | 118.6° | 120.1° |
| C7 | C12 | H20 | 119.6° | 120.1° |
| C6 | C7 | C8 | 121.0° | 120.0° |
| C7 | C6 | H4 | 108.3° | 109.4° |
| C7 | C6 | H5 | 108.3° | 109.5° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C11 | C10 | H7 | 120.1° | 120.0° |
| C10 | C11 | H21 | 120.0° | 120.0° |
| N5 | N4 | C2 | 109.1° | 108.8° |
| N4 | N5 | N | 106.9° | 110.2° |
| N4 | C2 | C3 | 121.7° | 126.8° |
| N4 | C2 | C1 | 108.0° | 106.5° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H6 | 119.7° | 120.0° |
| N5 | N | C1 | 110.7° | 108.3° |
| N5 | N | C | 121.8° | 125.9° |
| N1 | C3 | C2 | 116.7° | 109.5° |
| C3 | N1 | H1 | 117.7° | 120.0° |
| N1 | C3 | H12 | 107.6° | 109.5° |
| N1 | C3 | H13 | 107.6° | 109.5° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H7 | 120.1° | 120.0° |
| C10 | C9 | H22 | 119.9° | 120.0° |
| C3 | C2 | C1 | 129.8° | 126.7° |
| C2 | C3 | H12 | 107.7° | 109.5° |
| C2 | C3 | H13 | 107.6° | 109.4° |
| C2 | C1 | N | 105.2° | 106.1° |
| C2 | C1 | H14 | 127.4° | 126.9° |
| C9 | C8 | H6 | 119.7° | 120.0° |
| C8 | C9 | H22 | 119.9° | 120.0° |
| C1 | N | C | 127.4° | 125.8° |
| N | C1 | H14 | 127.4° | 127.0° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.4° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C18 | C14 | H18 | 180.0° | 180.0° |
| C18 | N3 | C17 | C16 | 0.5° | 0.0° |
| N3 | C18 | C14 | C13 | 179.8° | 180.0° |
| N3 | C18 | C14 | C15 | 0.5° | 0.1° |
| C18 | N3 | C17 | H11 | 179.5° | 179.9° |
| C17 | N3 | C18 | C14 | 0.2° | 0.1° |
| N3 | C17 | C16 | H11 | 180.0° | 179.9° |
| N3 | C17 | C16 | C15 | 0.7° | 0.1° |
| C17 | N3 | C18 | H18 | 179.9° | 180.0° |
| N3 | C17 | C16 | H19 | 179.3° | 180.0° |
| C18 | C14 | C13 | C15 | 179.7° | 179.9° |
| C18 | C14 | C13 | N2 | 156.3° | 90.1° |
| C18 | C14 | C15 | C16 | 0.2° | 0.0° |
| C18 | C14 | C13 | H8 | 83.1° | 149.9° |
| C18 | C14 | C13 | H9 | 35.7° | 29.9° |
| C18 | C14 | C15 | H10 | 179.8° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.1° |
| C17 | C16 | C15 | H19 | 180.0° | 179.9° |
| C17 | C16 | C15 | H10 | 179.7° | 180.0° |
| C14 | C13 | N2 | H8 | 120.6° | 120.0° |
| C14 | C13 | N2 | H9 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 180.0° | 179.9° |
| C14 | C13 | N2 | C4 | 97.7° | 90.0° |
| C14 | C13 | N2 | C5 | 89.0° | 90.0° |
| C14 | C13 | H8 | H9 | 118.2° | 120.0° |
| C13 | C14 | C15 | H10 | 0.0° | 0.0° |
| C13 | C14 | C18 | H18 | 0.2° | 0.1° |
| C15 | C14 | C13 | N2 | 23.4° | 90.0° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | H8 | 97.2° | 30.0° |
| C15 | C14 | C13 | H9 | 144.0° | 150.0° |
| C15 | C14 | C18 | H18 | 179.5° | 180.0° |
| C14 | C15 | C16 | H19 | 179.7° | 180.0° |
| C13 | N2 | C4 | C5 | 172.7° | 180.0° |
| C13 | N2 | C4 | O | 5.5° | 180.0° |
| C13 | N2 | C4 | N1 | 178.3° | 0.0° |
| C13 | N2 | C5 | C6 | 118.7° | 90.1° |
| C13 | N2 | C5 | H2 | 1.8° | 30.0° |
| C13 | N2 | C5 | H3 | 120.8° | 150.0° |
| N2 | C13 | H8 | H9 | 118.1° | 120.0° |
| C15 | C16 | C17 | H11 | 179.3° | 180.0° |
| N2 | C4 | O | N1 | 176.1° | 180.0° |
| C4 | N2 | C5 | C6 | 54.2° | 90.0° |
| N2 | C4 | N1 | C3 | 126.0° | 180.0° |
| N2 | C4 | N1 | H1 | 53.9° | 0.3° |
| C4 | N2 | C5 | H2 | 174.7° | 150.0° |
| C4 | N2 | C5 | H3 | 66.3° | 30.0° |
| C4 | N2 | C13 | H8 | 22.9° | 150.0° |
| C4 | N2 | C13 | H9 | 141.7° | 29.9° |
| C5 | N2 | C4 | O | 167.2° | 0.0° |
| C5 | N2 | C4 | N1 | 9.1° | 180.0° |
| N2 | C5 | C6 | H2 | 120.6° | 120.1° |
| N2 | C5 | C6 | H3 | 120.5° | 120.0° |
| N2 | C5 | C6 | C7 | 166.4° | 180.0° |
| N2 | C5 | H2 | H3 | 118.4° | 120.0° |
| N2 | C5 | C6 | H4 | 73.0° | 60.1° |
| N2 | C5 | C6 | H5 | 45.7° | 60.0° |
| C5 | N2 | C13 | H8 | 150.4° | 29.9° |
| C5 | N2 | C13 | H9 | 31.6° | 150.0° |
| O | C4 | N1 | C3 | 50.2° | 0.0° |
| O | C4 | N1 | H1 | 129.8° | 179.7° |
| C4 | N1 | C3 | H1 | 180.0° | 179.7° |
| C4 | N1 | C3 | C2 | 59.6° | 179.7° |
| C4 | N1 | C3 | H12 | 61.4° | 60.2° |
| C4 | N1 | C3 | H13 | 179.3° | 59.7° |
| C5 | C6 | C7 | C12 | 113.0° | 90.4° |
| C5 | C6 | C7 | H4 | 120.7° | 120.0° |
| C5 | C6 | C7 | H5 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 66.4° | 90.0° |
| C6 | C5 | H2 | H3 | 118.4° | 120.0° |
| C5 | C6 | H4 | H5 | 117.9° | 120.0° |
| C11 | C12 | C7 | H20 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 177.9° | 180.0° |
| C12 | C11 | C10 | H21 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 1.6° | 0.3° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C12 | C7 | C6 | C8 | 179.4° | 179.7° |
| C7 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C7 | C8 | C9 | 1.0° | 0.3° |
| C12 | C7 | C6 | H4 | 126.4° | 149.7° |
| C12 | C7 | C6 | H5 | 7.7° | 29.7° |
| C12 | C7 | C8 | H6 | 179.0° | 179.7° |
| C7 | C12 | C11 | H21 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 178.5° | 180.0° |
| C7 | C6 | C5 | H2 | 45.8° | 59.9° |
| C7 | C6 | C5 | H3 | 73.1° | 60.0° |
| C7 | C6 | H4 | H5 | 117.9° | 120.0° |
| C6 | C7 | C8 | H6 | 1.5° | 0.0° |
| C6 | C7 | C12 | H20 | 2.1° | 0.1° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.9° | 0.3° |
| C10 | C11 | C12 | H20 | 179.1° | 179.9° |
| C11 | C10 | C9 | H22 | 179.1° | 179.7° |
| N5 | N4 | C2 | C3 | 171.2° | 180.0° |
| N5 | N4 | C2 | C1 | 1.3° | 0.2° |
| N4 | N5 | N | C1 | 0.9° | 0.0° |
| N4 | N5 | N | C | 177.1° | 180.0° |
| C2 | N4 | N5 | N | 0.3° | 0.1° |
| N4 | C2 | C3 | N1 | 98.5° | 85.3° |
| N4 | C2 | C3 | C1 | 170.7° | 179.7° |
| N4 | C2 | C1 | N | 1.8° | 0.2° |
| N4 | C2 | C3 | H12 | 22.5° | 154.7° |
| N4 | C2 | C3 | H13 | 140.5° | 34.7° |
| N4 | C2 | C1 | H14 | 178.2° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 54.2° | 30.0° |
| C8 | C7 | C6 | H5 | 172.9° | 150.0° |
| C8 | C7 | C12 | H20 | 178.5° | 179.8° |
| C7 | C8 | C9 | H22 | 179.7° | 180.0° |
| N5 | N | C1 | C2 | 1.7° | 0.1° |
| N5 | N | C1 | C | 177.8° | 180.0° |
| N5 | N | C1 | H14 | 178.3° | 179.8° |
| N5 | N | C | H15 | 0.0° | 89.9° |
| N5 | N | C | H16 | 120.0° | 150.0° |
| N5 | N | C | H17 | 120.0° | 30.0° |
| N1 | C3 | C2 | H12 | 121.0° | 120.1° |
| N1 | C3 | C2 | H13 | 121.0° | 120.0° |
| N1 | C3 | C2 | C1 | 90.8° | 95.0° |
| N1 | C3 | H12 | H13 | 116.7° | 120.0° |
| C10 | C9 | C8 | H22 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 179.7° | 180.0° |
| C9 | C10 | C11 | H21 | 179.7° | 179.7° |
| C3 | C2 | C1 | N | 169.9° | 180.0° |
| C2 | C3 | N1 | H1 | 120.4° | 0.0° |
| C2 | C3 | H12 | H13 | 116.7° | 120.0° |
| C3 | C2 | C1 | H14 | 10.1° | 0.0° |
| C2 | C1 | N | H14 | 180.0° | 179.9° |
| C2 | C1 | N | C | 176.1° | 179.9° |
| C1 | C2 | C3 | H12 | 148.2° | 25.1° |
| C1 | C2 | C3 | H13 | 30.3° | 145.0° |
| C8 | C9 | C10 | H7 | 179.1° | 180.0° |
| C1 | N | C | H15 | 177.6° | 90.0° |
| C1 | N | C | H16 | 57.6° | 30.0° |
| C1 | N | C | H17 | 62.4° | 150.0° |
| C | N | C1 | H14 | 3.9° | 0.2° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| H1 | N1 | C3 | H12 | 118.6° | 120.1° |
| H1 | N1 | C3 | H13 | 0.6° | 120.0° |
| H2 | C5 | C6 | H4 | 166.5° | 60.0° |
| H2 | C5 | C6 | H5 | 74.9° | 180.0° |
| H3 | C5 | C6 | H4 | 47.5° | 180.0° |
| H3 | C5 | C6 | H5 | 166.2° | 60.0° |
| H6 | C8 | C9 | H22 | 0.3° | 0.0° |
| H7 | C10 | C11 | H21 | 0.3° | 0.0° |
| H7 | C10 | C9 | H22 | 0.9° | 0.0° |
| H10 | C15 | C16 | H19 | 0.3° | 0.1° |
| H11 | C17 | C16 | H19 | 0.7° | 0.1° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H20 | C12 | C11 | H21 | 0.9° | 0.1° |
