Q98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.30Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.37Å | |
| C14 | C16 | sing | 1.47Å | 1.50Å | |
| N | C3 | sing | 1.49Å | 1.45Å | |
| C16 | O1 | doub | 1.21Å | 1.23Å | |
| C16 | N3 | sing | 1.36Å | 1.34Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| N3 | C | sing | 1.49Å | 1.45Å | |
| C2 | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | N1 | 103.0° | 109.0° |
| N2 | C9 | C8 | 114.0° | 109.0° |
| N2 | C9 | H3 | 123.0° | 125.5° |
| N2 | N1 | C6 | 125.4° | 131.1° |
| N2 | N1 | C7 | 113.9° | 108.1° |
| C9 | C8 | C10 | 126.8° | 122.5° |
| C9 | C8 | C7 | 104.4° | 107.0° |
| C8 | C9 | H3 | 123.0° | 125.5° |
| C6 | N1 | C7 | 120.2° | 120.8° |
| N1 | C6 | C5 | 117.4° | 119.0° |
| N1 | C6 | H2 | 121.3° | 120.4° |
| N1 | C7 | C8 | 104.7° | 106.7° |
| N1 | C7 | N4 | 122.9° | 119.4° |
| C12 | C11 | C10 | 120.3° | 120.4° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C12 | C11 | H4 | 119.9° | 119.8° |
| C11 | C12 | H5 | 119.9° | 120.0° |
| C11 | C10 | C8 | 120.6° | 116.9° |
| C11 | C10 | C15 | 119.0° | 119.6° |
| C10 | C11 | H4 | 119.8° | 119.8° |
| C10 | C8 | C7 | 128.4° | 130.5° |
| C8 | C10 | C15 | 120.3° | 123.5° |
| C8 | C7 | N4 | 132.1° | 134.0° |
| C6 | C5 | C4 | 119.8° | 118.8° |
| C6 | C5 | H1 | 120.1° | 120.6° |
| C5 | C6 | H2 | 121.3° | 120.6° |
| C12 | C13 | C14 | 120.5° | 120.5° |
| C13 | C12 | H5 | 119.9° | 119.9° |
| C12 | C13 | H7 | 119.8° | 119.8° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H8 | 119.7° | 120.0° |
| C7 | N4 | C4 | 116.5° | 121.1° |
| C5 | C4 | N4 | 122.9° | 120.8° |
| C5 | C4 | N | 119.2° | 118.8° |
| C4 | C5 | H1 | 120.1° | 120.6° |
| C13 | C14 | C15 | 119.2° | 119.4° |
| C13 | C14 | C16 | 119.7° | 117.8° |
| C14 | C13 | H7 | 119.7° | 119.7° |
| C15 | C14 | C16 | 121.1° | 122.8° |
| C14 | C15 | H8 | 119.6° | 120.0° |
| N4 | C4 | N | 117.9° | 120.4° |
| C4 | N | C3 | 129.6° | 114.4° |
| C4 | N | H11 | 104.2° | 122.7° |
| C14 | C16 | O1 | 120.8° | 118.2° |
| C14 | C16 | N3 | 116.9° | 123.6° |
| N | C3 | C2 | 115.8° | 108.4° |
| C3 | N | H11 | 104.2° | 122.8° |
| N | C3 | H12 | 107.8° | 109.7° |
| N | C3 | H13 | 107.9° | 109.7° |
| O1 | C16 | N3 | 122.2° | 118.1° |
| C16 | N3 | C | 125.0° | 115.2° |
| C16 | N3 | H6 | 117.5° | 122.4° |
| C3 | C2 | O | 105.3° | 108.6° |
| C2 | C3 | H12 | 107.9° | 109.7° |
| C2 | C3 | H13 | 107.9° | 109.7° |
| C3 | C2 | H14 | 110.5° | 109.6° |
| C3 | C2 | H15 | 110.5° | 109.7° |
| N3 | C | C1 | 111.2° | 107.4° |
| C | N3 | H6 | 117.5° | 122.4° |
| N3 | C | H9 | 109.0° | 109.8° |
| N3 | C | H10 | 109.0° | 109.9° |
| C2 | O | C1 | 115.4° | 113.4° |
| O | C2 | H14 | 110.5° | 109.6° |
| O | C2 | H15 | 110.5° | 109.7° |
| O | C1 | C | 109.3° | 109.0° |
| O | C1 | H16 | 109.5° | 109.5° |
| O | C1 | H17 | 109.5° | 109.5° |
| C1 | C | H9 | 109.0° | 109.9° |
| C1 | C | H10 | 109.0° | 109.9° |
| C | C1 | H16 | 109.5° | 109.6° |
| C | C1 | H17 | 109.5° | 109.6° |
| H9 | C | H10 | 109.5° | 109.9° |
| H12 | C3 | H13 | 109.4° | 109.7° |
| H14 | C2 | H15 | 109.5° | 109.8° |
| H16 | C1 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | N2 | N1 | C6 | 171.1° | 176.9° |
| C9 | N2 | N1 | C7 | 1.3° | 3.3° |
| N2 | C9 | C8 | C10 | 173.1° | 178.5° |
| N2 | C9 | C8 | C7 | 0.8° | 2.2° |
| N1 | N2 | C9 | C8 | 0.3° | 0.6° |
| N2 | N1 | C6 | C7 | 171.9° | 179.8° |
| N2 | N1 | C7 | C8 | 1.7° | 4.5° |
| N2 | N1 | C6 | C5 | 172.1° | 176.6° |
| N2 | N1 | C7 | N4 | 176.4° | 175.0° |
| N2 | N1 | C6 | H2 | 7.8° | 3.4° |
| N1 | N2 | C9 | H3 | 179.7° | 179.3° |
| C9 | C8 | C7 | N1 | 1.4° | 4.1° |
| C9 | C8 | C10 | C11 | 0.7° | 5.9° |
| C9 | C8 | C10 | C7 | 172.4° | 179.1° |
| C9 | C8 | C10 | C15 | 178.5° | 174.1° |
| C9 | C8 | C7 | N4 | 175.3° | 175.4° |
| C6 | N1 | C7 | C8 | 171.0° | 175.6° |
| N1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | N1 | C7 | N4 | 3.6° | 4.8° |
| N1 | C6 | C5 | C4 | 3.3° | 1.0° |
| N1 | C6 | C5 | H1 | 176.7° | 179.0° |
| N1 | C7 | C8 | C10 | 172.3° | 176.6° |
| N1 | C7 | C8 | N4 | 173.9° | 179.5° |
| C7 | N1 | C6 | C5 | 0.2° | 3.2° |
| N1 | C7 | N4 | C4 | 3.1° | 2.0° |
| C7 | N1 | C6 | H2 | 179.8° | 176.8° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C8 | 179.9° | 179.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.9° | 0.9° |
| C11 | C12 | C13 | C14 | 2.0° | 0.8° |
| C11 | C12 | C13 | H7 | 178.0° | 179.1° |
| C11 | C10 | C8 | C15 | 179.2° | 180.0° |
| C11 | C10 | C8 | C7 | 173.1° | 173.3° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C15 | C14 | 0.3° | 1.8° |
| C10 | C11 | C12 | H5 | 179.8° | 179.6° |
| C11 | C10 | C15 | H8 | 179.7° | 178.4° |
| C10 | C8 | C7 | N4 | 1.7° | 3.9° |
| C8 | C10 | C15 | C14 | 179.5° | 178.2° |
| C10 | C8 | C9 | H3 | 6.9° | 1.4° |
| C8 | C10 | C11 | H4 | 0.1° | 0.8° |
| C8 | C10 | C15 | H8 | 0.6° | 1.7° |
| C7 | C8 | C10 | C15 | 6.1° | 6.7° |
| C8 | C7 | N4 | C4 | 169.9° | 178.6° |
| C7 | C8 | C9 | H3 | 179.2° | 177.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N4 | 3.9° | 3.8° |
| C6 | C5 | C4 | N | 176.3° | 177.2° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 2.7° | 0.1° |
| C12 | C13 | C14 | C16 | 175.6° | 178.8° |
| C13 | C12 | C11 | H4 | 179.8° | 179.6° |
| C10 | C15 | C14 | C13 | 1.5° | 1.3° |
| C10 | C15 | C14 | H8 | 180.0° | 179.9° |
| C10 | C15 | C14 | C16 | 176.8° | 177.5° |
| C15 | C10 | C11 | H4 | 179.1° | 179.2° |
| C7 | N4 | C4 | C5 | 0.7° | 2.3° |
| C7 | N4 | C4 | N | 179.6° | 178.8° |
| C5 | C4 | N4 | N | 179.7° | 178.9° |
| C5 | C4 | N | C3 | 174.2° | 169.1° |
| C4 | C5 | C6 | H2 | 176.7° | 179.0° |
| C5 | C4 | N | H11 | 51.6° | 10.9° |
| C13 | C14 | C15 | C16 | 178.3° | 178.8° |
| C13 | C14 | C16 | O1 | 6.6° | 9.4° |
| C13 | C14 | C16 | N3 | 177.7° | 170.6° |
| C14 | C13 | C12 | H5 | 178.0° | 179.2° |
| C13 | C14 | C15 | H8 | 178.5° | 178.8° |
| C15 | C14 | C16 | O1 | 175.1° | 169.4° |
| C15 | C14 | C16 | N3 | 0.6° | 10.6° |
| C15 | C14 | C13 | H7 | 177.3° | 180.0° |
| N4 | C4 | N | C3 | 6.1° | 12.0° |
| N4 | C4 | C5 | H1 | 176.1° | 176.2° |
| N4 | C4 | N | H11 | 128.7° | 168.1° |
| C4 | N | C3 | H11 | 122.6° | 180.0° |
| C4 | N | C3 | C2 | 68.9° | 94.0° |
| N | C4 | C5 | H1 | 3.7° | 2.8° |
| C4 | N | C3 | H12 | 52.1° | 25.8° |
| C4 | N | C3 | H13 | 170.2° | 146.3° |
| C14 | C16 | O1 | N3 | 175.4° | 179.9° |
| C14 | C16 | N3 | C | 163.7° | 5.7° |
| C14 | C16 | N3 | H6 | 16.3° | 174.3° |
| C16 | C14 | C13 | H7 | 4.3° | 1.1° |
| C16 | C14 | C15 | H8 | 3.2° | 2.4° |
| N | C3 | C2 | H12 | 120.9° | 119.8° |
| N | C3 | C2 | H13 | 121.0° | 119.7° |
| N | C3 | C2 | O | 168.1° | 173.1° |
| N | C3 | H12 | H13 | 117.1° | 120.6° |
| N | C3 | C2 | H14 | 72.6° | 53.5° |
| N | C3 | C2 | H15 | 48.8° | 67.1° |
| O1 | C16 | N3 | C | 20.7° | 174.3° |
| O1 | C16 | N3 | H6 | 159.3° | 5.7° |
| C16 | N3 | C | H6 | 180.0° | 180.0° |
| C16 | N3 | C | C1 | 141.4° | 155.9° |
| C16 | N3 | C | H9 | 21.1° | 36.4° |
| C16 | N3 | C | H10 | 98.4° | 84.6° |
| C3 | C2 | O | H14 | 119.3° | 119.7° |
| C3 | C2 | O | H15 | 119.4° | 119.8° |
| C3 | C2 | O | C1 | 178.8° | 55.4° |
| C2 | C3 | N | H11 | 168.5° | 86.1° |
| C2 | C3 | H12 | H13 | 117.1° | 120.5° |
| C3 | C2 | H14 | H15 | 122.0° | 120.5° |
| N3 | C | C1 | O | 54.1° | 108.0° |
| N3 | C | C1 | H9 | 120.2° | 119.5° |
| N3 | C | C1 | H10 | 120.2° | 119.5° |
| N3 | C | H9 | H10 | 119.2° | 121.0° |
| N3 | C | C1 | H16 | 174.1° | 11.8° |
| N3 | C | C1 | H17 | 65.9° | 132.1° |
| C2 | O | C1 | C | 117.4° | 53.4° |
| O | C2 | C3 | H12 | 47.2° | 67.1° |
| O | C2 | C3 | H13 | 70.9° | 53.4° |
| O | C2 | H14 | H15 | 122.0° | 120.5° |
| C2 | O | C1 | H16 | 122.6° | 173.3° |
| C2 | O | C1 | H17 | 2.5° | 66.5° |
| O | C1 | C | H16 | 120.0° | 119.8° |
| O | C1 | C | H17 | 120.0° | 119.8° |
| O | C1 | C | H9 | 174.3° | 132.5° |
| O | C1 | C | H10 | 66.2° | 11.4° |
| C1 | O | C2 | H14 | 61.9° | 175.1° |
| C1 | O | C2 | H15 | 59.5° | 64.4° |
| O | C1 | H16 | H17 | 120.1° | 120.2° |
| C1 | C | N3 | H6 | 38.6° | 24.1° |
| C1 | C | H9 | H10 | 119.2° | 121.0° |
| C | C1 | H16 | H17 | 120.1° | 120.3° |
| H1 | C5 | C6 | H2 | 3.3° | 1.0° |
| H4 | C11 | C12 | H5 | 0.2° | 0.5° |
| H5 | C12 | C13 | H7 | 2.0° | 0.9° |
| H6 | N3 | C | H9 | 158.9° | 143.6° |
| H6 | N3 | C | H10 | 81.6° | 95.4° |
| H9 | C | C1 | H16 | 65.7° | 107.7° |
| H9 | C | C1 | H17 | 54.4° | 12.7° |
| H10 | C | C1 | H16 | 53.8° | 131.3° |
| H10 | C | C1 | H17 | 173.9° | 108.4° |
| H11 | N | C3 | H12 | 70.5° | 154.2° |
| H11 | N | C3 | H13 | 47.6° | 33.6° |
| H12 | C3 | C2 | H14 | 166.5° | 173.3° |
| H12 | C3 | C2 | H15 | 72.2° | 52.7° |
| H13 | C3 | C2 | H14 | 48.4° | 66.2° |
| H13 | C3 | C2 | H15 | 169.7° | 173.2° |
