3Q1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | C10 | sing | 1.47Å | 1.38Å | Aromatic |
| C10 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C7 | sing | 1.48Å | 1.44Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| N17 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| N14 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | N18 | sing | 1.39Å | 1.41Å | |
| N3 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.35Å | |
| N16 | C15 | sing | 1.38Å | 1.40Å | |
| C15 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.45Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C23 | N18 | sing | 1.47Å | 1.46Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O21 | C20 | sing | 1.43Å | 1.42Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | O21 | sing | 1.43Å | 1.42Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| N4 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N16 | HN1B | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 116.8° | 119.8° |
| C8 | C9 | H9 | 121.6° | 120.1° |
| C9 | C8 | C7 | 123.3° | 121.6° |
| C9 | C8 | H8 | 118.4° | 119.2° |
| C10 | C9 | H9 | 121.6° | 120.1° |
| C9 | C10 | C5 | 119.2° | 119.1° |
| C9 | C10 | C2 | 135.8° | 134.6° |
| C7 | C8 | H8 | 118.4° | 119.2° |
| C8 | C7 | C6 | 120.2° | 121.4° |
| C8 | C7 | C11 | 122.4° | 119.3° |
| C7 | C6 | C5 | 116.3° | 119.4° |
| C7 | C6 | H6 | 121.9° | 120.3° |
| C6 | C7 | C11 | 117.4° | 119.3° |
| C5 | C6 | H6 | 121.9° | 120.3° |
| C6 | C5 | C10 | 124.3° | 118.7° |
| C6 | C5 | N4 | 130.2° | 134.5° |
| C11 | C12 | C13 | 117.2° | 118.3° |
| C11 | C12 | H12 | 121.4° | 120.8° |
| C12 | C11 | C7 | 124.3° | 120.4° |
| C12 | C11 | N17 | 122.0° | 119.1° |
| C13 | C12 | H12 | 121.4° | 120.8° |
| C12 | C13 | N14 | 121.5° | 119.1° |
| C12 | C13 | N18 | 118.7° | 120.4° |
| C5 | C10 | C2 | 105.0° | 106.3° |
| C10 | C5 | N4 | 105.5° | 106.8° |
| C10 | C2 | N3 | 111.6° | 107.7° |
| C10 | C2 | N1 | 122.6° | 126.1° |
| C7 | C11 | N17 | 113.7° | 120.5° |
| C5 | N4 | N3 | 114.0° | 109.2° |
| C11 | N17 | C15 | 117.2° | 120.8° |
| N14 | C13 | N18 | 119.7° | 120.4° |
| C13 | N14 | C15 | 117.4° | 120.9° |
| C13 | N18 | C19 | 110.5° | 111.0° |
| C13 | N18 | C23 | 111.0° | 111.0° |
| N3 | C2 | N1 | 125.9° | 126.2° |
| C2 | N3 | N4 | 103.9° | 110.0° |
| C2 | N3 | HN3 | 128.0° | 125.0° |
| C2 | N1 | HN1 | 109.5° | 120.0° |
| C2 | N1 | HN1A | 109.5° | 120.0° |
| N16 | C15 | N17 | 116.7° | 119.1° |
| N16 | C15 | N14 | 118.6° | 119.1° |
| C15 | N16 | HN16 | 109.5° | 120.0° |
| C15 | N16 | HN1B | 109.4° | 120.0° |
| N17 | C15 | N14 | 124.7° | 121.8° |
| N18 | C19 | C20 | 112.9° | 109.3° |
| N18 | C19 | H19 | 108.4° | 109.4° |
| N18 | C19 | H19A | 108.3° | 109.5° |
| C19 | N18 | C23 | 122.9° | 110.8° |
| C20 | C19 | H19 | 108.3° | 109.5° |
| C20 | C19 | H19A | 108.4° | 109.5° |
| C19 | C20 | O21 | 108.3° | 109.3° |
| C19 | C20 | H20 | 109.9° | 109.5° |
| C19 | C20 | H20A | 109.9° | 109.4° |
| H19 | C19 | H19A | 110.6° | 109.5° |
| C22 | C23 | N18 | 112.6° | 109.3° |
| C22 | C23 | H23 | 108.4° | 109.6° |
| C22 | C23 | H23A | 108.4° | 109.5° |
| C23 | C22 | O21 | 108.4° | 109.2° |
| C23 | C22 | H22 | 109.8° | 109.5° |
| C23 | C22 | H22A | 109.8° | 109.5° |
| N18 | C23 | H23 | 108.4° | 109.5° |
| N18 | C23 | H23A | 108.4° | 109.5° |
| H23 | C23 | H23A | 110.5° | 109.4° |
| O21 | C20 | H20 | 109.8° | 109.6° |
| O21 | C20 | H20A | 109.9° | 109.5° |
| C20 | O21 | C22 | 104.9° | 113.7° |
| H20 | C20 | H20A | 109.1° | 109.5° |
| O21 | C22 | H22 | 109.8° | 109.5° |
| O21 | C22 | H22A | 109.8° | 109.5° |
| H22 | C22 | H22A | 109.1° | 109.6° |
| N4 | N3 | HN3 | 128.0° | 125.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| HN16 | N16 | HN1B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.8° | 0.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.3° |
| C8 | C9 | C10 | C2 | 179.9° | 179.7° |
| C9 | C8 | C7 | C11 | 179.4° | 179.7° |
| C10 | C9 | C8 | C7 | 0.5° | 0.3° |
| C10 | C9 | C8 | H8 | 179.5° | 179.7° |
| C9 | C10 | C5 | C6 | 0.4° | 0.0° |
| C9 | C10 | C5 | C2 | 179.8° | 180.0° |
| C9 | C10 | C5 | N4 | 180.0° | 179.8° |
| C9 | C10 | C2 | N3 | 179.9° | 180.0° |
| C9 | C10 | C2 | N1 | 0.2° | 0.1° |
| H9 | C9 | C8 | C7 | 179.5° | 179.9° |
| H9 | C9 | C8 | H8 | 0.5° | 0.0° |
| H9 | C9 | C10 | C5 | 179.9° | 180.0° |
| H9 | C9 | C10 | C2 | 0.1° | 0.1° |
| C8 | C7 | C6 | C11 | 179.8° | 179.7° |
| C8 | C7 | C6 | C5 | 0.4° | 0.3° |
| C8 | C7 | C6 | H6 | 179.6° | 179.9° |
| C8 | C7 | C11 | C12 | 15.6° | 0.3° |
| C8 | C7 | C11 | N17 | 166.5° | 179.7° |
| H8 | C8 | C7 | C6 | 179.2° | 180.0° |
| H8 | C8 | C7 | C11 | 0.6° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C7 | C11 | C12 | 164.2° | 180.0° |
| C7 | C6 | C5 | C10 | 0.2° | 0.2° |
| C7 | C6 | C5 | N4 | 179.7° | 180.0° |
| C6 | C7 | C11 | N17 | 13.6° | 0.0° |
| C6 | C5 | C10 | N4 | 179.6° | 179.8° |
| C6 | C5 | C10 | C2 | 179.7° | 180.0° |
| C5 | C6 | C7 | C11 | 179.7° | 180.0° |
| C6 | C5 | N4 | N3 | 179.7° | 179.9° |
| H6 | C6 | C5 | C10 | 179.8° | 180.0° |
| H6 | C6 | C7 | C11 | 0.2° | 0.2° |
| H6 | C6 | C5 | N4 | 0.3° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C7 | N17 | 177.8° | 179.9° |
| C11 | C12 | C13 | N14 | 0.1° | 0.2° |
| C11 | C12 | C13 | N18 | 179.1° | 179.7° |
| C12 | C11 | N17 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | C7 | 177.9° | 179.7° |
| C13 | C12 | C11 | N17 | 0.3° | 0.2° |
| C12 | C13 | N14 | N18 | 178.9° | 179.9° |
| C12 | C13 | N14 | C15 | 0.1° | 0.0° |
| C12 | C13 | N18 | C19 | 14.5° | 56.4° |
| C12 | C13 | N18 | C23 | 154.3° | 180.0° |
| H12 | C12 | C11 | C7 | 2.0° | 0.0° |
| H12 | C12 | C11 | N17 | 179.7° | 180.0° |
| H12 | C12 | C13 | N14 | 179.9° | 180.0° |
| H12 | C12 | C13 | N18 | 0.9° | 0.1° |
| C5 | C10 | C2 | N3 | 0.1° | 0.0° |
| C5 | C10 | C2 | N1 | 180.0° | 180.0° |
| C10 | C5 | N4 | N3 | 0.1° | 0.3° |
| C2 | C10 | C5 | N4 | 0.1° | 0.2° |
| C10 | C2 | N3 | N1 | 179.9° | 179.9° |
| C10 | C2 | N3 | N4 | 0.0° | 0.2° |
| C10 | C2 | N1 | HN1 | 180.0° | 0.0° |
| C10 | C2 | N1 | HN1A | 60.0° | 180.0° |
| C10 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C7 | C11 | N17 | C15 | 178.3° | 180.0° |
| C5 | N4 | N3 | C2 | 0.1° | 0.4° |
| C5 | N4 | N3 | HN3 | 179.9° | 179.9° |
| C11 | N17 | C15 | N16 | 179.9° | 180.0° |
| C11 | N17 | C15 | N14 | 0.4° | 0.3° |
| C13 | N14 | C15 | N16 | 179.7° | 180.0° |
| C13 | N14 | C15 | N17 | 0.2° | 0.2° |
| N14 | C13 | N18 | C19 | 166.6° | 123.7° |
| N14 | C13 | N18 | C23 | 26.7° | 0.0° |
| N18 | C13 | N14 | C15 | 179.0° | 179.9° |
| C13 | N18 | C19 | C23 | 134.2° | 123.8° |
| C13 | N18 | C19 | C20 | 134.4° | 177.6° |
| C13 | N18 | C19 | H19 | 105.6° | 62.5° |
| C13 | N18 | C19 | H19A | 14.4° | 57.6° |
| C13 | N18 | C23 | C22 | 134.0° | 177.7° |
| C13 | N18 | C23 | H23 | 106.0° | 57.6° |
| C13 | N18 | C23 | H23A | 14.0° | 62.4° |
| C2 | N3 | N4 | HN3 | 180.0° | 179.8° |
| N3 | C2 | N1 | HN1 | 0.1° | 180.0° |
| N3 | C2 | N1 | HN1A | 119.9° | 0.1° |
| N1 | C2 | N3 | N4 | 179.9° | 179.8° |
| C2 | N1 | HN1 | HN1A | 120.0° | 180.0° |
| N1 | C2 | N3 | HN3 | 0.1° | 0.1° |
| N16 | C15 | N17 | N14 | 179.5° | 179.8° |
| C15 | N16 | HN16 | HN1B | 120.0° | 180.0° |
| N17 | C15 | N16 | HN16 | 0.0° | 0.0° |
| N17 | C15 | N16 | HN1B | 120.0° | 180.0° |
| N14 | C15 | N16 | HN16 | 179.6° | 179.7° |
| N14 | C15 | N16 | HN1B | 59.6° | 0.3° |
| N18 | C19 | C20 | H19 | 120.0° | 119.9° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | H19 | H19A | 118.6° | 120.1° |
| C19 | N18 | C23 | C22 | 0.0° | 58.5° |
| C19 | N18 | C23 | H23 | 120.0° | 178.6° |
| C19 | N18 | C23 | H23A | 120.0° | 61.4° |
| N18 | C19 | C20 | O21 | 36.2° | 56.9° |
| N18 | C19 | C20 | H20 | 156.2° | 63.1° |
| N18 | C19 | C20 | H20A | 83.9° | 176.8° |
| C20 | C19 | H19 | H19A | 118.6° | 120.2° |
| C20 | C19 | N18 | C23 | 0.2° | 58.6° |
| C19 | C20 | O21 | H20 | 120.0° | 120.0° |
| C19 | C20 | O21 | H20A | 120.0° | 119.9° |
| C19 | C20 | H20 | H20A | 120.5° | 120.0° |
| C19 | C20 | O21 | C22 | 75.0° | 58.7° |
| H19 | C19 | N18 | C23 | 120.2° | 61.4° |
| H19 | C19 | C20 | O21 | 83.8° | 63.0° |
| H19 | C19 | C20 | H20 | 36.2° | 177.0° |
| H19 | C19 | C20 | H20A | 156.2° | 56.9° |
| H19A | C19 | N18 | C23 | 119.8° | 178.6° |
| H19A | C19 | C20 | O21 | 156.2° | 176.9° |
| H19A | C19 | C20 | H20 | 83.8° | 56.8° |
| H19A | C19 | C20 | H20A | 36.1° | 63.2° |
| C22 | C23 | N18 | H23 | 120.0° | 120.0° |
| C22 | C23 | N18 | H23A | 120.0° | 119.9° |
| C22 | C23 | H23 | H23A | 118.7° | 120.1° |
| C23 | C22 | O21 | C20 | 75.3° | 58.6° |
| C23 | C22 | O21 | H22 | 120.0° | 120.0° |
| C23 | C22 | O21 | H22A | 120.0° | 119.8° |
| C23 | C22 | H22 | H22A | 120.4° | 120.1° |
| N18 | C23 | H23 | H23A | 118.7° | 120.1° |
| N18 | C23 | C22 | O21 | 36.4° | 56.8° |
| N18 | C23 | C22 | H22 | 83.6° | 176.7° |
| N18 | C23 | C22 | H22A | 156.4° | 63.1° |
| H23 | C23 | C22 | O21 | 83.6° | 176.8° |
| H23 | C23 | C22 | H22 | 156.4° | 63.2° |
| H23 | C23 | C22 | H22A | 36.4° | 57.0° |
| H23A | C23 | C22 | O21 | 156.4° | 63.2° |
| H23A | C23 | C22 | H22 | 36.4° | 56.8° |
| H23A | C23 | C22 | H22A | 83.6° | 177.0° |
| O21 | C20 | H20 | H20A | 120.4° | 120.1° |
| C20 | O21 | C22 | H22 | 44.7° | 178.6° |
| C20 | O21 | C22 | H22A | 164.7° | 61.2° |
| H20 | C20 | O21 | C22 | 165.0° | 61.3° |
| H20A | C20 | O21 | C22 | 45.1° | 178.6° |
| O21 | C22 | H22 | H22A | 120.4° | 120.1° |
