Q0N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.43Å | |
| N03 | C02 | doub | 1.33Å | 1.35Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.30Å | Aromatic |
| C02 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| C04 | N05 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | C08 | sing | 1.43Å | 1.51Å | |
| C07 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.38Å | Aromatic |
| C08 | N09 | trip | 1.14Å | 1.15Å | |
| C06 | C10 | sing | 1.48Å | 1.52Å | |
| C10 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N13 | doub | 1.30Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.35Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.36Å | Aromatic |
| N12 | C15 | sing | 1.47Å | 1.49Å | |
| C21 | O20 | sing | 1.43Å | 1.38Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| O20 | C19 | sing | 1.43Å | 1.35Å | |
| C22 | N17 | sing | 1.47Å | 1.38Å | |
| C15 | C16 | sing | 1.53Å | 1.45Å | |
| N17 | C18 | sing | 1.47Å | 1.37Å | |
| N17 | C16 | sing | 1.47Å | 1.31Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 118.2° | 120.6° |
| N01 | C02 | C07 | 121.8° | 120.6° |
| C02 | N01 | H7 | 109.5° | 120.0° |
| C02 | N01 | H8 | 109.5° | 120.0° |
| C02 | N03 | C04 | 119.7° | 121.1° |
| N03 | C02 | C07 | 120.0° | 118.8° |
| N03 | C04 | N05 | 122.7° | 122.4° |
| N03 | C04 | H9 | 118.7° | 118.8° |
| C02 | C07 | C08 | 119.0° | 121.1° |
| C02 | C07 | C06 | 117.8° | 117.9° |
| C04 | N05 | C06 | 121.9° | 121.1° |
| N05 | C04 | H9 | 118.6° | 118.8° |
| C08 | C07 | C06 | 123.2° | 121.1° |
| C07 | C08 | N09 | 179.1° | 180.0° |
| C07 | C06 | N05 | 117.8° | 118.8° |
| C07 | C06 | C10 | 124.6° | 120.6° |
| N05 | C06 | C10 | 117.6° | 120.6° |
| C06 | C10 | C14 | 123.6° | 126.3° |
| C06 | C10 | C11 | 128.8° | 126.4° |
| C14 | C10 | C11 | 107.6° | 107.3° |
| C10 | C14 | N13 | 106.8° | 108.1° |
| C10 | C14 | H11 | 126.6° | 125.9° |
| C10 | C11 | N12 | 107.4° | 107.4° |
| C10 | C11 | H10 | 126.3° | 126.3° |
| C14 | N13 | N12 | 108.2° | 108.8° |
| N13 | C14 | H11 | 126.6° | 126.0° |
| C11 | N12 | N13 | 110.0° | 108.4° |
| C11 | N12 | C15 | 124.2° | 125.8° |
| N12 | C11 | H10 | 126.3° | 126.3° |
| N13 | N12 | C15 | 125.8° | 125.8° |
| N12 | C15 | C16 | 111.3° | 109.4° |
| N12 | C15 | H1 | 109.0° | 109.5° |
| N12 | C15 | H2 | 109.0° | 109.5° |
| O20 | C21 | C22 | 114.1° | 109.2° |
| C21 | O20 | C19 | 110.1° | 113.7° |
| O20 | C21 | H3 | 108.3° | 109.5° |
| O20 | C21 | H4 | 108.3° | 109.5° |
| C21 | C22 | N17 | 117.4° | 109.2° |
| C22 | C21 | H3 | 108.3° | 109.5° |
| C22 | C21 | H4 | 108.3° | 109.5° |
| C21 | C22 | H5 | 107.5° | 109.5° |
| C21 | C22 | H6 | 107.5° | 109.5° |
| O20 | C19 | C18 | 110.4° | 109.2° |
| O20 | C19 | H17 | 109.2° | 109.5° |
| O20 | C19 | H18 | 109.2° | 109.6° |
| C22 | N17 | C18 | 118.1° | 110.8° |
| C22 | N17 | C16 | 113.0° | 111.0° |
| N17 | C22 | H5 | 107.4° | 109.5° |
| N17 | C22 | H6 | 107.5° | 109.5° |
| C15 | C16 | N17 | 114.1° | 109.5° |
| C16 | C15 | H1 | 109.0° | 109.4° |
| C16 | C15 | H2 | 109.1° | 109.5° |
| C15 | C16 | H12 | 108.3° | 109.5° |
| C15 | C16 | H13 | 108.3° | 109.5° |
| C18 | N17 | C16 | 109.8° | 111.0° |
| N17 | C18 | C19 | 115.7° | 109.3° |
| N17 | C18 | H15 | 107.9° | 109.6° |
| N17 | C18 | H16 | 107.9° | 109.5° |
| N17 | C16 | H12 | 108.3° | 109.5° |
| N17 | C16 | H13 | 108.3° | 109.5° |
| C19 | C18 | H15 | 107.9° | 109.5° |
| C19 | C18 | H16 | 107.9° | 109.5° |
| C18 | C19 | H17 | 109.2° | 109.5° |
| C18 | C19 | H18 | 109.2° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H7 | N01 | H8 | 109.5° | 120.0° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C07 | 179.7° | 179.8° |
| N01 | C02 | N03 | C04 | 179.6° | 180.0° |
| N01 | C02 | C07 | C08 | 0.7° | 0.0° |
| N01 | C02 | C07 | C06 | 179.9° | 179.7° |
| C02 | N01 | H7 | H8 | 120.0° | 180.0° |
| C02 | N03 | C04 | N05 | 0.1° | 0.0° |
| N03 | C02 | C07 | C08 | 179.6° | 179.7° |
| N03 | C02 | C07 | C06 | 0.4° | 0.5° |
| N03 | C02 | N01 | H7 | 0.0° | 179.7° |
| N03 | C02 | N01 | H8 | 120.0° | 0.3° |
| C02 | N03 | C04 | H9 | 179.8° | 180.0° |
| C04 | N03 | C02 | C07 | 0.2° | 0.2° |
| N03 | C04 | N05 | H9 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 1.1° | 0.0° |
| C02 | C07 | C08 | C06 | 179.1° | 179.8° |
| C02 | C07 | C06 | N05 | 1.2° | 0.5° |
| C02 | C07 | C08 | N09 | 21.6° | 157.4° |
| C02 | C07 | C06 | C10 | 179.8° | 179.7° |
| C07 | C02 | N01 | H7 | 179.8° | 0.0° |
| C07 | C02 | N01 | H8 | 59.7° | 180.0° |
| C04 | N05 | C06 | C07 | 1.6° | 0.3° |
| C04 | N05 | C06 | C10 | 179.7° | 179.9° |
| C08 | C07 | C06 | N05 | 179.7° | 179.7° |
| C08 | C07 | C06 | C10 | 1.1° | 0.1° |
| C07 | C06 | N05 | C10 | 178.7° | 179.8° |
| C06 | C07 | C08 | N09 | 157.5° | 22.8° |
| C07 | C06 | C10 | C14 | 163.6° | 34.8° |
| C07 | C06 | C10 | C11 | 17.0° | 145.6° |
| N05 | C06 | C10 | C14 | 15.0° | 144.9° |
| N05 | C06 | C10 | C11 | 164.4° | 34.6° |
| C06 | N05 | C04 | H9 | 178.9° | 180.0° |
| C06 | C10 | C14 | C11 | 179.5° | 179.7° |
| C06 | C10 | C14 | N13 | 179.9° | 179.7° |
| C06 | C10 | C11 | N12 | 179.9° | 179.7° |
| C06 | C10 | C11 | H10 | 0.1° | 0.4° |
| C06 | C10 | C14 | H11 | 0.1° | 0.3° |
| C10 | C14 | N13 | H11 | 180.0° | 180.0° |
| C14 | C10 | C11 | N12 | 0.4° | 0.0° |
| C10 | C14 | N13 | N12 | 0.2° | 0.1° |
| C14 | C10 | C11 | H10 | 179.6° | 180.0° |
| C11 | C10 | C14 | N13 | 0.4° | 0.1° |
| C10 | C11 | N12 | H10 | 180.0° | 179.9° |
| C10 | C11 | N12 | N13 | 0.3° | 0.0° |
| C10 | C11 | N12 | C15 | 179.0° | 179.9° |
| C11 | C10 | C14 | H11 | 179.6° | 179.9° |
| C14 | N13 | N12 | C11 | 0.0° | 0.1° |
| C14 | N13 | N12 | C15 | 179.2° | 180.0° |
| C11 | N12 | N13 | C15 | 179.2° | 179.9° |
| C11 | N12 | C15 | C16 | 138.1° | 125.0° |
| C11 | N12 | C15 | H1 | 101.6° | 115.0° |
| C11 | N12 | C15 | H2 | 17.8° | 5.1° |
| N13 | N12 | C15 | C16 | 41.0° | 55.1° |
| N13 | N12 | C15 | H1 | 79.2° | 64.9° |
| N13 | N12 | C15 | H2 | 161.3° | 175.0° |
| N13 | N12 | C11 | H10 | 179.7° | 179.9° |
| N12 | N13 | C14 | H11 | 179.8° | 179.9° |
| N12 | C15 | C16 | H1 | 120.3° | 120.0° |
| N12 | C15 | C16 | H2 | 120.3° | 120.0° |
| N12 | C15 | C16 | N17 | 61.5° | 180.0° |
| N12 | C15 | H1 | H2 | 119.2° | 120.1° |
| C15 | N12 | C11 | H10 | 1.0° | 0.0° |
| N12 | C15 | C16 | H12 | 59.2° | 60.0° |
| N12 | C15 | C16 | H13 | 177.8° | 60.0° |
| O20 | C21 | C22 | H3 | 120.7° | 119.9° |
| O20 | C21 | C22 | H4 | 120.7° | 120.0° |
| O20 | C21 | C22 | N17 | 2.1° | 56.9° |
| C21 | O20 | C19 | C18 | 65.9° | 58.7° |
| O20 | C21 | H3 | H4 | 117.9° | 120.2° |
| O20 | C21 | C22 | H5 | 119.0° | 176.8° |
| O20 | C21 | C22 | H6 | 123.3° | 63.1° |
| C21 | O20 | C19 | H17 | 54.2° | 61.2° |
| C21 | O20 | C19 | H18 | 174.0° | 178.6° |
| C22 | C21 | O20 | C19 | 48.5° | 58.7° |
| C21 | C22 | N17 | H5 | 121.2° | 119.9° |
| C21 | C22 | N17 | H6 | 121.2° | 119.9° |
| C21 | C22 | N17 | C18 | 25.7° | 58.6° |
| C21 | C22 | N17 | C16 | 155.7° | 177.6° |
| C22 | C21 | H3 | H4 | 117.9° | 120.1° |
| C21 | C22 | H5 | H6 | 116.4° | 120.1° |
| O20 | C19 | C18 | N17 | 37.8° | 56.8° |
| O20 | C19 | C18 | H17 | 120.1° | 119.9° |
| O20 | C19 | C18 | H18 | 120.1° | 120.0° |
| C19 | O20 | C21 | H3 | 169.1° | 178.6° |
| C19 | O20 | C21 | H4 | 72.2° | 61.2° |
| O20 | C19 | C18 | H15 | 83.1° | 176.8° |
| O20 | C19 | C18 | H16 | 158.7° | 63.1° |
| O20 | C19 | H17 | H18 | 119.6° | 120.2° |
| C22 | N17 | C16 | C15 | 56.7° | 170.0° |
| C22 | N17 | C18 | C16 | 131.5° | 123.8° |
| C22 | N17 | C18 | C19 | 8.3° | 58.6° |
| N17 | C22 | C21 | H3 | 122.8° | 176.8° |
| N17 | C22 | C21 | H4 | 118.6° | 63.1° |
| N17 | C22 | H5 | H6 | 116.4° | 120.2° |
| C22 | N17 | C16 | H12 | 177.4° | 70.0° |
| C22 | N17 | C16 | H13 | 64.0° | 50.0° |
| C22 | N17 | C18 | H15 | 129.3° | 178.6° |
| C22 | N17 | C18 | H16 | 112.6° | 61.3° |
| C15 | C16 | N17 | C18 | 169.2° | 66.3° |
| C15 | C16 | N17 | H12 | 120.7° | 120.0° |
| C15 | C16 | N17 | H13 | 120.7° | 120.0° |
| C16 | C15 | H1 | H2 | 119.2° | 120.0° |
| C15 | C16 | H12 | H13 | 117.9° | 120.0° |
| N17 | C18 | C19 | H15 | 120.9° | 120.0° |
| N17 | C18 | C19 | H16 | 120.9° | 119.9° |
| C18 | N17 | C22 | H5 | 146.9° | 178.5° |
| C18 | N17 | C22 | H6 | 95.5° | 61.3° |
| C18 | N17 | C16 | H12 | 48.5° | 53.6° |
| C18 | N17 | C16 | H13 | 70.1° | 173.6° |
| N17 | C18 | H15 | H16 | 117.1° | 120.1° |
| N17 | C18 | C19 | H17 | 82.3° | 63.1° |
| N17 | C18 | C19 | H18 | 157.9° | 176.8° |
| C16 | N17 | C18 | C19 | 139.8° | 177.6° |
| N17 | C16 | C15 | H1 | 178.2° | 60.1° |
| N17 | C16 | C15 | H2 | 58.7° | 60.0° |
| C16 | N17 | C22 | H5 | 83.1° | 57.7° |
| C16 | N17 | C22 | H6 | 34.6° | 62.5° |
| N17 | C16 | H12 | H13 | 117.9° | 120.0° |
| C16 | N17 | C18 | H15 | 99.2° | 57.6° |
| C16 | N17 | C18 | H16 | 18.9° | 62.5° |
| C19 | C18 | H15 | H16 | 117.2° | 120.0° |
| C18 | C19 | H17 | H18 | 119.6° | 120.1° |
| H1 | C15 | C16 | H12 | 61.1° | 180.0° |
| H1 | C15 | C16 | H13 | 57.5° | 60.0° |
| H2 | C15 | C16 | H12 | 179.4° | 60.0° |
| H2 | C15 | C16 | H13 | 61.9° | 180.0° |
| H3 | C21 | C22 | H5 | 1.6° | 63.3° |
| H3 | C21 | C22 | H6 | 116.1° | 56.8° |
| H4 | C21 | C22 | H5 | 120.3° | 56.8° |
| H4 | C21 | C22 | H6 | 2.6° | 176.9° |
| H15 | C18 | C19 | H17 | 156.8° | 56.9° |
| H15 | C18 | C19 | H18 | 37.0° | 63.2° |
| H16 | C18 | C19 | H17 | 38.6° | 177.0° |
| H16 | C18 | C19 | H18 | 81.1° | 56.9° |
