Q1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N | sing | 1.47Å | 1.48Å | |
| C13 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C7 | 117.2° | 121.8° |
| N2 | C8 | C9 | 123.6° | 120.9° |
| N2 | C8 | H5 | 118.2° | 119.5° |
| N2 | C7 | C6 | 123.4° | 120.7° |
| N2 | C7 | H4 | 118.3° | 119.7° |
| C8 | C9 | C10 | 119.6° | 119.3° |
| C9 | C8 | H5 | 118.2° | 119.6° |
| C8 | C9 | H22 | 120.2° | 120.3° |
| C7 | C6 | C10 | 118.8° | 119.0° |
| C7 | C6 | N1 | 121.7° | 120.5° |
| C6 | C7 | H4 | 118.3° | 119.6° |
| C9 | C10 | C6 | 117.3° | 118.3° |
| C9 | C10 | C11 | 120.7° | 120.8° |
| C10 | C9 | H22 | 120.2° | 120.4° |
| C10 | C6 | N1 | 119.4° | 120.4° |
| C6 | C10 | C11 | 121.9° | 120.8° |
| C6 | N1 | C5 | 124.5° | 120.0° |
| C6 | N1 | H1 | 117.8° | 120.0° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.4° | 109.4° |
| O | C5 | N1 | 124.2° | 119.9° |
| O | C5 | C4 | 121.1° | 120.0° |
| N1 | C5 | C4 | 114.7° | 120.0° |
| C5 | N1 | H1 | 117.7° | 120.0° |
| C5 | C4 | N | 111.6° | 109.5° |
| C5 | C4 | H2 | 109.0° | 109.5° |
| C5 | C4 | H3 | 109.0° | 109.5° |
| C13 | C12 | N | 111.3° | 109.5° |
| C12 | C13 | C1 | 111.3° | 109.3° |
| C12 | C13 | H6 | 109.0° | 109.5° |
| C12 | C13 | H7 | 109.0° | 109.6° |
| C13 | C12 | H13 | 109.0° | 109.5° |
| C13 | C12 | H14 | 109.0° | 109.5° |
| C12 | N | C4 | 110.3° | 111.0° |
| C12 | N | C3 | 110.6° | 111.2° |
| N | C12 | H13 | 109.0° | 109.5° |
| N | C12 | H14 | 109.0° | 109.4° |
| C13 | C1 | C | 112.3° | 109.5° |
| C13 | C1 | C2 | 109.5° | 109.2° |
| C1 | C13 | H6 | 109.0° | 109.5° |
| C1 | C13 | H7 | 109.0° | 109.5° |
| C13 | C1 | H15 | 107.4° | 109.5° |
| C4 | N | C3 | 111.1° | 111.0° |
| N | C4 | H2 | 109.0° | 109.5° |
| N | C4 | H3 | 108.9° | 109.5° |
| N | C3 | C2 | 111.2° | 109.5° |
| N | C3 | H9 | 109.0° | 109.5° |
| N | C3 | H10 | 109.0° | 109.5° |
| C | C1 | C2 | 112.4° | 109.5° |
| C | C1 | H15 | 107.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.3° |
| C1 | C2 | H11 | 108.9° | 109.5° |
| C1 | C2 | H12 | 109.0° | 109.5° |
| C2 | C1 | H15 | 107.4° | 109.6° |
| C2 | C3 | H9 | 109.1° | 109.5° |
| C2 | C3 | H10 | 109.0° | 109.5° |
| C3 | C2 | H11 | 109.0° | 109.5° |
| C3 | C2 | H12 | 108.9° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.4° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H19 | C11 | H21 | 109.4° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H5 | 180.0° | 179.5° |
| C8 | N2 | C7 | C6 | 0.2° | 0.5° |
| N2 | C8 | C9 | C10 | 0.4° | 0.5° |
| C8 | N2 | C7 | H4 | 179.8° | 179.5° |
| N2 | C8 | C9 | H22 | 179.6° | 180.0° |
| C7 | N2 | C8 | C9 | 0.3° | 0.8° |
| N2 | C7 | C6 | H4 | 180.0° | 180.0° |
| N2 | C7 | C6 | C10 | 0.5° | 0.0° |
| N2 | C7 | C6 | N1 | 175.4° | 179.7° |
| C7 | N2 | C8 | H5 | 179.7° | 179.7° |
| C8 | C9 | C10 | H22 | 180.0° | 179.5° |
| C8 | C9 | C10 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | C11 | 178.4° | 180.0° |
| C7 | C6 | C10 | C9 | 0.3° | 0.3° |
| C7 | C6 | C10 | N1 | 176.0° | 179.7° |
| C7 | C6 | C10 | C11 | 178.8° | 179.8° |
| C7 | C6 | N1 | C5 | 59.3° | 24.6° |
| C7 | C6 | N1 | H1 | 120.7° | 155.6° |
| C9 | C10 | C6 | C11 | 178.5° | 180.0° |
| C9 | C10 | C6 | N1 | 175.7° | 180.0° |
| C10 | C9 | C8 | H5 | 179.6° | 180.0° |
| C9 | C10 | C11 | H19 | 90.7° | 90.0° |
| C9 | C10 | C11 | H20 | 149.2° | 30.1° |
| C9 | C10 | C11 | H21 | 29.2° | 150.0° |
| C10 | C6 | N1 | C5 | 116.6° | 155.1° |
| C10 | C6 | N1 | H1 | 63.4° | 24.7° |
| C10 | C6 | C7 | H4 | 179.5° | 180.0° |
| C6 | C10 | C11 | H19 | 90.8° | 90.0° |
| C6 | C10 | C11 | H20 | 29.2° | 150.0° |
| C6 | C10 | C11 | H21 | 149.2° | 30.0° |
| C6 | C10 | C9 | H22 | 179.9° | 179.5° |
| N1 | C6 | C10 | C11 | 2.8° | 0.1° |
| C6 | N1 | C5 | O | 8.0° | 5.5° |
| C6 | N1 | C5 | H1 | 180.0° | 179.8° |
| C6 | N1 | C5 | C4 | 170.4° | 174.6° |
| N1 | C6 | C7 | H4 | 4.6° | 0.3° |
| C10 | C11 | H19 | H20 | 120.0° | 120.1° |
| C10 | C11 | H19 | H21 | 120.0° | 120.0° |
| C10 | C11 | H20 | H21 | 120.0° | 119.9° |
| C11 | C10 | C9 | H22 | 1.6° | 0.5° |
| O | C5 | N1 | C4 | 178.4° | 180.0° |
| O | C5 | C4 | N | 14.9° | 0.0° |
| O | C5 | N1 | H1 | 172.0° | 174.3° |
| O | C5 | C4 | H2 | 105.4° | 120.0° |
| O | C5 | C4 | H3 | 135.2° | 120.0° |
| N1 | C5 | C4 | N | 166.6° | 180.0° |
| N1 | C5 | C4 | H2 | 73.0° | 60.0° |
| N1 | C5 | C4 | H3 | 46.3° | 59.9° |
| C5 | C4 | N | C12 | 74.5° | 65.8° |
| C5 | C4 | N | H2 | 120.3° | 120.0° |
| C5 | C4 | N | H3 | 120.3° | 120.0° |
| C5 | C4 | N | C3 | 162.5° | 170.0° |
| C4 | C5 | N1 | H1 | 9.6° | 5.7° |
| C5 | C4 | H2 | H3 | 119.1° | 120.0° |
| C13 | C12 | N | H13 | 120.2° | 120.1° |
| C13 | C12 | N | H14 | 120.3° | 120.0° |
| C12 | C13 | C1 | H6 | 120.3° | 120.0° |
| C12 | C13 | C1 | H7 | 120.3° | 120.0° |
| C13 | C12 | N | C4 | 178.2° | 174.2° |
| C13 | C12 | N | C3 | 58.4° | 61.7° |
| C12 | C13 | C1 | C | 179.9° | 177.5° |
| C12 | C13 | C1 | C2 | 54.4° | 57.7° |
| C12 | C13 | H6 | H7 | 119.2° | 120.1° |
| C13 | C12 | H13 | H14 | 119.2° | 120.0° |
| C12 | C13 | C1 | H15 | 61.9° | 62.4° |
| N | C12 | C13 | C1 | 57.5° | 59.1° |
| C12 | N | C4 | C3 | 123.0° | 124.2° |
| C12 | N | C3 | C2 | 57.7° | 61.7° |
| C12 | N | C4 | H2 | 165.2° | 174.2° |
| C12 | N | C4 | H3 | 45.8° | 54.3° |
| N | C12 | C13 | H6 | 177.7° | 179.1° |
| N | C12 | C13 | H7 | 62.8° | 60.8° |
| C12 | N | C3 | H9 | 178.0° | 178.3° |
| C12 | N | C3 | H10 | 62.6° | 58.3° |
| N | C12 | H13 | H14 | 119.2° | 120.0° |
| C13 | C1 | C | C2 | 124.0° | 119.7° |
| C13 | C1 | C | H15 | 117.9° | 120.1° |
| C13 | C1 | C2 | H15 | 116.4° | 120.0° |
| C13 | C1 | C2 | C3 | 53.8° | 57.7° |
| C1 | C13 | H6 | H7 | 119.2° | 120.0° |
| C13 | C1 | C2 | H11 | 174.1° | 62.3° |
| C13 | C1 | C2 | H12 | 66.4° | 177.6° |
| C1 | C13 | C12 | H13 | 177.7° | 179.2° |
| C1 | C13 | C12 | H14 | 62.8° | 60.8° |
| C13 | C1 | C | H16 | 180.0° | 60.0° |
| C13 | C1 | C | H17 | 60.0° | 180.0° |
| C13 | C1 | C | H18 | 60.0° | 60.0° |
| C4 | N | C3 | C2 | 179.5° | 174.1° |
| N | C4 | H2 | H3 | 119.0° | 120.0° |
| C4 | N | C3 | H9 | 59.2° | 54.1° |
| C4 | N | C3 | H10 | 60.2° | 65.8° |
| C4 | N | C12 | H13 | 58.0° | 54.1° |
| C4 | N | C12 | H14 | 61.5° | 65.8° |
| N | C3 | C2 | C1 | 56.1° | 59.2° |
| N | C3 | C2 | H9 | 120.3° | 120.0° |
| N | C3 | C2 | H10 | 120.3° | 120.1° |
| C3 | N | C4 | H2 | 42.2° | 50.0° |
| C3 | N | C4 | H3 | 77.2° | 70.0° |
| N | C3 | H9 | H10 | 119.2° | 120.0° |
| N | C3 | C2 | H11 | 176.4° | 60.7° |
| N | C3 | C2 | H12 | 64.2° | 179.2° |
| C3 | N | C12 | H13 | 178.7° | 178.2° |
| C3 | N | C12 | H14 | 61.8° | 58.3° |
| C | C1 | C2 | H15 | 118.1° | 120.1° |
| C | C1 | C2 | C3 | 179.4° | 177.6° |
| C | C1 | C13 | H6 | 59.7° | 62.5° |
| C | C1 | C13 | H7 | 59.8° | 57.5° |
| C | C1 | C2 | H11 | 60.3° | 57.6° |
| C | C1 | C2 | H12 | 59.1° | 62.5° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 120.3° | 119.9° |
| C1 | C2 | C3 | H12 | 120.3° | 120.0° |
| C2 | C1 | C13 | H6 | 174.7° | 177.6° |
| C2 | C1 | C13 | H7 | 65.8° | 62.3° |
| C1 | C2 | C3 | H9 | 176.4° | 179.2° |
| C1 | C2 | C3 | H10 | 64.2° | 60.9° |
| C1 | C2 | H11 | H12 | 119.1° | 120.1° |
| C2 | C1 | C | H16 | 56.0° | 59.7° |
| C2 | C1 | C | H17 | 176.0° | 60.3° |
| C2 | C1 | C | H18 | 64.1° | 179.7° |
| C2 | C3 | H9 | H10 | 119.2° | 120.0° |
| C3 | C2 | H11 | H12 | 119.1° | 120.1° |
| C3 | C2 | C1 | H15 | 62.5° | 62.3° |
| H5 | C8 | C9 | H22 | 0.4° | 0.5° |
| H6 | C13 | C12 | H13 | 62.0° | 60.8° |
| H6 | C13 | C12 | H14 | 57.5° | 59.1° |
| H6 | C13 | C1 | H15 | 58.3° | 57.6° |
| H7 | C13 | C12 | H13 | 57.5° | 59.3° |
| H7 | C13 | C12 | H14 | 177.0° | 179.2° |
| H7 | C13 | C1 | H15 | 177.8° | 177.6° |
| H9 | C3 | C2 | H11 | 63.3° | 59.3° |
| H9 | C3 | C2 | H12 | 56.1° | 60.8° |
| H10 | C3 | C2 | H11 | 56.1° | 179.2° |
| H10 | C3 | C2 | H12 | 175.6° | 59.1° |
| H11 | C2 | C1 | H15 | 57.8° | 177.7° |
| H12 | C2 | C1 | H15 | 177.2° | 57.6° |
| H15 | C1 | C | H16 | 62.0° | 179.9° |
| H15 | C1 | C | H17 | 58.0° | 59.9° |
| H15 | C1 | C | H18 | 177.9° | 60.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
