3NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.51Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C3 | sing | 1.51Å | 1.53Å | |
| N3 | C4 | doub | 1.33Å | 1.31Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C4 | sing | 1.38Å | 1.37Å | |
| C4 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | N6 | sing | 1.47Å | 1.48Å | |
| C13 | N6 | sing | 1.47Å | 1.51Å | |
| C14 | N6 | sing | 1.47Å | 1.46Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C15 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 124.3° | 126.3° |
| C2 | C1 | C3 | 104.1° | 107.5° |
| C1 | C2 | N1 | 106.3° | 107.6° |
| C1 | C2 | H2 | 126.9° | 126.2° |
| C5 | C1 | C3 | 131.6° | 126.3° |
| C1 | C5 | N4 | 117.9° | 120.5° |
| C1 | C5 | C6 | 119.5° | 120.5° |
| C1 | C3 | N2 | 111.6° | 108.1° |
| C1 | C3 | C8 | 131.1° | 125.9° |
| C2 | N1 | N2 | 113.5° | 108.3° |
| N1 | C2 | H2 | 126.8° | 126.2° |
| C2 | N1 | HN1 | 123.2° | 125.8° |
| N1 | N2 | C3 | 104.6° | 108.6° |
| N2 | N1 | HN1 | 123.3° | 125.9° |
| N2 | C3 | C8 | 117.3° | 126.0° |
| C3 | C8 | C10 | 111.6° | 109.5° |
| C3 | C8 | C9 | 110.4° | 109.5° |
| C3 | C8 | H8 | 107.2° | 109.5° |
| C4 | N3 | C7 | 118.2° | 121.0° |
| N3 | C4 | N5 | 112.9° | 119.2° |
| N3 | C4 | N4 | 125.5° | 121.7° |
| N3 | C7 | C6 | 123.5° | 119.3° |
| N3 | C7 | H7 | 118.2° | 120.3° |
| N5 | C4 | N4 | 121.6° | 119.2° |
| C4 | N5 | C11 | 136.4° | 120.0° |
| C4 | N5 | HN5 | 101.3° | 120.0° |
| C4 | N4 | C5 | 115.7° | 120.6° |
| N4 | C5 | C6 | 122.6° | 119.0° |
| C5 | C6 | C7 | 114.5° | 118.4° |
| C5 | C6 | H6 | 122.7° | 120.7° |
| C11 | N5 | HN5 | 101.3° | 120.0° |
| N5 | C11 | C12 | 107.0° | 109.5° |
| N5 | C11 | C15 | 112.2° | 109.5° |
| N5 | C11 | H11 | 109.8° | 109.5° |
| C7 | C6 | H6 | 122.8° | 120.8° |
| C6 | C7 | H7 | 118.3° | 120.4° |
| C16 | N6 | C13 | 108.9° | 111.0° |
| C16 | N6 | C14 | 108.9° | 111.0° |
| N6 | C16 | H16 | 109.5° | 109.5° |
| N6 | C16 | H16A | 109.4° | 109.5° |
| N6 | C16 | H16B | 109.5° | 109.5° |
| C13 | N6 | C14 | 113.9° | 111.2° |
| N6 | C13 | C12 | 109.7° | 109.5° |
| N6 | C13 | H13 | 109.4° | 109.5° |
| N6 | C13 | H13A | 109.4° | 109.4° |
| N6 | C14 | C15 | 110.4° | 109.5° |
| N6 | C14 | H14 | 109.1° | 109.4° |
| N6 | C14 | H14A | 109.2° | 109.5° |
| C10 | C8 | C9 | 109.0° | 109.4° |
| C10 | C8 | H8 | 108.7° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.4° | 109.5° |
| C8 | C10 | H10B | 109.4° | 109.5° |
| C9 | C8 | H8 | 109.9° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.4° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | C15 | 111.0° | 109.2° |
| C12 | C11 | H11 | 111.1° | 109.5° |
| C11 | C12 | C13 | 107.4° | 109.3° |
| C11 | C12 | H12 | 110.2° | 109.5° |
| C11 | C12 | H12A | 110.1° | 109.5° |
| C15 | C11 | H11 | 105.7° | 109.6° |
| C11 | C15 | C14 | 107.9° | 109.3° |
| C11 | C15 | H15 | 110.0° | 109.5° |
| C11 | C15 | H15A | 110.0° | 109.5° |
| C13 | C12 | H12 | 110.1° | 109.5° |
| C13 | C12 | H12A | 110.2° | 109.6° |
| C12 | C13 | H13 | 109.4° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| H12 | C12 | H12A | 108.8° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H14A | 109.1° | 109.5° |
| C14 | C15 | H15 | 110.0° | 109.5° |
| C14 | C15 | H15A | 110.0° | 109.5° |
| H14 | C14 | H14A | 109.8° | 109.4° |
| H15 | C15 | H15A | 108.9° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C3 | 179.7° | 179.7° |
| C1 | C2 | N1 | H2 | 180.0° | 179.9° |
| C1 | C2 | N1 | N2 | 0.0° | 0.1° |
| C2 | C1 | C3 | N2 | 0.0° | 0.0° |
| C2 | C1 | C3 | C8 | 179.9° | 180.0° |
| C2 | C1 | C5 | N4 | 173.8° | 180.0° |
| C2 | C1 | C5 | C6 | 6.1° | 0.0° |
| C1 | C2 | N1 | HN1 | 180.0° | 179.9° |
| C5 | C1 | C2 | N1 | 179.8° | 179.7° |
| C5 | C1 | C2 | H2 | 0.2° | 0.2° |
| C5 | C1 | C3 | N2 | 179.7° | 179.7° |
| C5 | C1 | C3 | C8 | 0.2° | 0.2° |
| C1 | C5 | N4 | C4 | 179.4° | 180.0° |
| C1 | C5 | N4 | C6 | 179.8° | 180.0° |
| C1 | C5 | C6 | C7 | 179.6° | 180.0° |
| C1 | C5 | C6 | H6 | 0.5° | 0.1° |
| C3 | C1 | C2 | N1 | 0.0° | 0.1° |
| C1 | C3 | N2 | N1 | 0.0° | 0.0° |
| C3 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C3 | N2 | C8 | 179.9° | 179.9° |
| C3 | C1 | C5 | N4 | 6.5° | 0.3° |
| C3 | C1 | C5 | C6 | 173.6° | 179.8° |
| C1 | C3 | C8 | C10 | 117.7° | 120.0° |
| C1 | C3 | C8 | C9 | 120.9° | 120.0° |
| C1 | C3 | C8 | H8 | 1.2° | 0.0° |
| C2 | N1 | N2 | HN1 | 180.0° | 179.9° |
| C2 | N1 | N2 | C3 | 0.0° | 0.0° |
| N2 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | N2 | C3 | C8 | 179.9° | 179.9° |
| H2 | C2 | N1 | HN1 | 0.0° | 0.1° |
| N2 | C3 | C8 | C10 | 62.4° | 59.9° |
| N2 | C3 | C8 | C9 | 59.0° | 60.0° |
| N2 | C3 | C8 | H8 | 178.7° | 179.9° |
| C3 | N2 | N1 | HN1 | 180.0° | 179.9° |
| C3 | C8 | C10 | C9 | 122.2° | 120.0° |
| C3 | C8 | C10 | H8 | 118.0° | 120.0° |
| C3 | C8 | C9 | H8 | 118.1° | 120.0° |
| C3 | C8 | C9 | H9 | 180.0° | 180.0° |
| C3 | C8 | C9 | H9A | 60.0° | 60.0° |
| C3 | C8 | C9 | H9B | 60.0° | 60.0° |
| C3 | C8 | C10 | H10 | 180.0° | 60.0° |
| C3 | C8 | C10 | H10A | 60.0° | 180.0° |
| C3 | C8 | C10 | H10B | 60.0° | 60.0° |
| N3 | C4 | N5 | N4 | 179.6° | 179.9° |
| N3 | C4 | N4 | C5 | 0.9° | 0.1° |
| N3 | C4 | N5 | C11 | 173.0° | 0.0° |
| N3 | C4 | N5 | HN5 | 53.0° | 179.9° |
| C4 | N3 | C7 | C6 | 0.7° | 0.0° |
| C4 | N3 | C7 | H7 | 179.3° | 180.0° |
| C7 | N3 | C4 | N5 | 179.6° | 180.0° |
| C7 | N3 | C4 | N4 | 0.8° | 0.1° |
| N3 | C7 | C6 | C5 | 0.6° | 0.0° |
| N3 | C7 | C6 | H7 | 180.0° | 180.0° |
| N3 | C7 | C6 | H6 | 179.4° | 179.9° |
| N5 | C4 | N4 | C5 | 179.6° | 180.0° |
| C4 | N5 | C11 | HN5 | 120.0° | 179.9° |
| C4 | N5 | C11 | C12 | 100.4° | 155.0° |
| C4 | N5 | C11 | C15 | 21.7° | 85.3° |
| C4 | N5 | C11 | H11 | 139.0° | 34.9° |
| C4 | N4 | C5 | C6 | 0.7° | 0.0° |
| N4 | C4 | N5 | C11 | 6.6° | 179.9° |
| N4 | C4 | N5 | HN5 | 126.6° | 0.0° |
| N4 | C5 | C6 | C7 | 0.6° | 0.1° |
| N4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| N5 | C11 | C12 | C15 | 122.8° | 119.9° |
| N5 | C11 | C12 | H11 | 119.9° | 120.1° |
| N5 | C11 | C15 | H11 | 119.7° | 120.1° |
| N5 | C11 | C12 | C13 | 177.9° | 177.6° |
| N5 | C11 | C12 | H12 | 58.0° | 62.5° |
| N5 | C11 | C12 | H12A | 62.1° | 57.6° |
| N5 | C11 | C15 | C14 | 179.8° | 177.5° |
| N5 | C11 | C15 | H15 | 60.1° | 57.6° |
| N5 | C11 | C15 | H15A | 59.8° | 62.5° |
| HN5 | N5 | C11 | C12 | 139.6° | 25.0° |
| HN5 | N5 | C11 | C15 | 98.3° | 94.6° |
| HN5 | N5 | C11 | H11 | 19.0° | 145.2° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| C16 | N6 | C13 | C14 | 121.7° | 124.1° |
| C16 | N6 | C13 | C12 | 179.6° | 174.2° |
| C16 | N6 | C13 | H13 | 60.3° | 54.1° |
| C16 | N6 | C13 | H13A | 59.6° | 65.8° |
| C16 | N6 | C14 | C15 | 179.0° | 174.2° |
| C16 | N6 | C14 | H14 | 60.9° | 65.8° |
| C16 | N6 | C14 | H14A | 59.0° | 54.1° |
| N6 | C16 | H16 | H16A | 120.0° | 120.1° |
| N6 | C16 | H16 | H16B | 120.0° | 120.0° |
| N6 | C16 | H16A | H16B | 120.0° | 120.0° |
| N6 | C13 | C12 | C11 | 56.0° | 59.2° |
| N6 | C13 | C12 | H13 | 120.0° | 120.0° |
| N6 | C13 | C12 | H13A | 120.0° | 120.0° |
| N6 | C13 | C12 | H12 | 176.0° | 179.1° |
| N6 | C13 | C12 | H12A | 64.0° | 60.8° |
| N6 | C13 | H13 | H13A | 119.9° | 120.0° |
| C13 | N6 | C14 | C15 | 59.3° | 61.7° |
| C13 | N6 | C14 | H14 | 60.8° | 58.3° |
| C13 | N6 | C14 | H14A | 179.3° | 178.2° |
| C13 | N6 | C16 | H16 | 180.0° | 59.9° |
| C13 | N6 | C16 | H16A | 60.0° | 180.0° |
| C13 | N6 | C16 | H16B | 60.0° | 60.0° |
| N6 | C14 | C15 | C11 | 58.2° | 59.1° |
| C14 | N6 | C13 | C12 | 57.9° | 61.7° |
| C14 | N6 | C13 | H13 | 178.0° | 178.3° |
| C14 | N6 | C13 | H13A | 62.1° | 58.3° |
| N6 | C14 | C15 | H14 | 120.0° | 120.0° |
| N6 | C14 | C15 | H14A | 120.0° | 120.1° |
| N6 | C14 | H14 | H14A | 119.6° | 119.9° |
| N6 | C14 | C15 | H15 | 61.8° | 60.8° |
| N6 | C14 | C15 | H15A | 178.2° | 179.1° |
| C14 | N6 | C16 | H16 | 55.3° | 175.8° |
| C14 | N6 | C16 | H16A | 64.7° | 55.7° |
| C14 | N6 | C16 | H16B | 175.3° | 64.3° |
| C10 | C8 | C9 | H8 | 119.0° | 120.0° |
| C10 | C8 | C9 | H9 | 57.0° | 60.0° |
| C10 | C8 | C9 | H9A | 177.1° | 180.0° |
| C10 | C8 | C9 | H9B | 62.9° | 60.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.1° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 57.7° | 180.0° |
| C9 | C8 | C10 | H10A | 62.3° | 60.0° |
| C9 | C8 | C10 | H10B | 177.7° | 60.0° |
| H8 | C8 | C9 | H9 | 62.0° | 59.9° |
| H8 | C8 | C9 | H9A | 58.1° | 60.0° |
| H8 | C8 | C9 | H9B | 178.1° | 180.0° |
| H8 | C8 | C10 | H10 | 62.0° | 60.0° |
| H8 | C8 | C10 | H10A | 178.0° | 60.0° |
| H8 | C8 | C10 | H10B | 58.0° | 180.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C11 | C15 | H11 | 120.5° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 120.8° | 120.1° |
| C11 | C12 | C13 | H13 | 176.0° | 179.2° |
| C11 | C12 | C13 | H13A | 64.1° | 60.8° |
| C12 | C11 | C15 | C14 | 60.4° | 57.6° |
| C12 | C11 | C15 | H15 | 59.6° | 62.3° |
| C12 | C11 | C15 | H15A | 179.5° | 177.6° |
| C15 | C11 | C12 | C13 | 59.3° | 57.7° |
| C15 | C11 | C12 | H12 | 179.3° | 177.6° |
| C15 | C11 | C12 | H12A | 60.7° | 62.3° |
| C11 | C15 | C14 | H15 | 120.0° | 120.0° |
| C11 | C15 | C14 | H15A | 120.0° | 120.0° |
| C11 | C15 | C14 | H14 | 61.8° | 60.9° |
| C11 | C15 | C14 | H14A | 178.2° | 179.2° |
| C11 | C15 | H15 | H15A | 120.6° | 120.1° |
| H11 | C11 | C12 | C13 | 58.0° | 62.3° |
| H11 | C11 | C12 | H12 | 61.9° | 57.6° |
| H11 | C11 | C12 | H12A | 178.0° | 177.7° |
| H11 | C11 | C15 | C14 | 60.1° | 62.3° |
| H11 | C11 | C15 | H15 | 179.9° | 177.7° |
| H11 | C11 | C15 | H15A | 59.9° | 57.6° |
| C13 | C12 | H12 | H12A | 120.8° | 120.1° |
| C12 | C13 | H13 | H13A | 119.9° | 120.0° |
| H12 | C12 | C13 | H13 | 64.0° | 60.9° |
| H12 | C12 | C13 | H13A | 55.9° | 59.2° |
| H12A | C12 | C13 | H13 | 56.0° | 59.2° |
| H12A | C12 | C13 | H13A | 176.0° | 179.2° |
| C15 | C14 | H14 | H14A | 119.6° | 120.0° |
| C14 | C15 | H15 | H15A | 120.6° | 120.1° |
| H14 | C14 | C15 | H15 | 178.2° | 179.2° |
| H14 | C14 | C15 | H15A | 58.2° | 59.1° |
| H14A | C14 | C15 | H15 | 58.2° | 59.3° |
| H14A | C14 | C15 | H15A | 61.8° | 60.8° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
