5NR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C13 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| N11 | C14 | sing | 1.47Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| N16 | H22 | sing | 1.01Å | 1.00Å | |
| N16 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | C3 | 121.7° | 120.0° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| C4 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | C1 | 118.4° | 120.0° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.8° | 120.0° |
| C4 | C3 | C2 | 118.6° | 120.0° |
| C3 | C4 | H1 | 119.1° | 120.0° |
| C4 | C3 | H17 | 120.7° | 120.0° |
| C6 | C1 | C2 | 121.6° | 120.0° |
| C1 | C6 | H5 | 120.8° | 120.0° |
| C6 | C1 | H18 | 119.2° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | C7 | 120.6° | 120.0° |
| C2 | C3 | H17 | 120.7° | 120.0° |
| C1 | C2 | C7 | 119.6° | 120.0° |
| C2 | C1 | H18 | 119.2° | 120.1° |
| C2 | C7 | C8 | 109.2° | 109.5° |
| C2 | C7 | H6 | 109.6° | 109.5° |
| C2 | C7 | H7 | 109.5° | 109.5° |
| C7 | C8 | C9 | 106.3° | 109.6° |
| C7 | C8 | C13 | 111.6° | 109.5° |
| C8 | C7 | H6 | 109.5° | 109.5° |
| C8 | C7 | H7 | 109.6° | 109.5° |
| C7 | C8 | H8 | 109.1° | 109.6° |
| C9 | C8 | C13 | 112.3° | 109.1° |
| C8 | C9 | C10 | 118.4° | 109.3° |
| C9 | C8 | H8 | 108.8° | 109.5° |
| C8 | C9 | H9 | 107.2° | 109.5° |
| C8 | C9 | H10 | 107.2° | 109.5° |
| C8 | C13 | C12 | 110.2° | 109.2° |
| C13 | C8 | H8 | 108.6° | 109.6° |
| C8 | C13 | H15 | 109.3° | 109.5° |
| C8 | C13 | H16 | 109.3° | 109.5° |
| C9 | C10 | N11 | 113.4° | 109.5° |
| C10 | C9 | H9 | 107.2° | 109.5° |
| C10 | C9 | H10 | 107.2° | 109.5° |
| C9 | C10 | H11 | 108.5° | 109.5° |
| C9 | C10 | H12 | 108.4° | 109.4° |
| C10 | N11 | C12 | 113.2° | 111.2° |
| C10 | N11 | C14 | 110.2° | 111.0° |
| N11 | C10 | H11 | 108.5° | 109.5° |
| N11 | C10 | H12 | 108.5° | 109.4° |
| N16 | C15 | C14 | 109.4° | 109.5° |
| N16 | C15 | H20 | 109.5° | 109.5° |
| N16 | C15 | H21 | 109.5° | 109.5° |
| C15 | N16 | H22 | 109.5° | 111.0° |
| C15 | N16 | H23 | 109.5° | 111.0° |
| C15 | C14 | N11 | 113.0° | 109.5° |
| C15 | C14 | H2 | 108.6° | 109.5° |
| C15 | C14 | H3 | 108.6° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C13 | C12 | N11 | 109.0° | 109.6° |
| C13 | C12 | H13 | 109.6° | 109.5° |
| C13 | C12 | H14 | 109.6° | 109.4° |
| C12 | C13 | H15 | 109.3° | 109.5° |
| C12 | C13 | H16 | 109.3° | 109.5° |
| C12 | N11 | C14 | 111.8° | 111.0° |
| N11 | C12 | H13 | 109.6° | 109.5° |
| N11 | C12 | H14 | 109.6° | 109.5° |
| N11 | C14 | H2 | 108.6° | 109.5° |
| N11 | C14 | H3 | 108.6° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.6° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H22 | N16 | H23 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.2° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| C5 | C4 | C3 | H17 | 179.7° | 179.7° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.9° | 0.3° |
| C6 | C5 | C4 | H1 | 179.6° | 179.7° |
| C5 | C6 | C1 | H18 | 178.1° | 179.9° |
| C4 | C3 | C2 | H17 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.9° | 0.6° |
| C4 | C3 | C2 | C7 | 178.6° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 2.7° | 0.6° |
| C6 | C1 | C2 | H18 | 180.0° | 179.6° |
| C6 | C1 | C2 | C7 | 179.5° | 180.0° |
| C1 | C6 | C5 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | C7 | 176.8° | 179.4° |
| C3 | C2 | C7 | C8 | 112.2° | 90.0° |
| C2 | C3 | C4 | H1 | 179.7° | 180.0° |
| C3 | C2 | C7 | H6 | 127.9° | 30.0° |
| C3 | C2 | C7 | H7 | 7.8° | 150.0° |
| C3 | C2 | C1 | H18 | 177.3° | 179.8° |
| C1 | C2 | C7 | C8 | 64.6° | 90.6° |
| C2 | C1 | C6 | H5 | 178.1° | 179.7° |
| C1 | C2 | C7 | H6 | 55.4° | 149.4° |
| C1 | C2 | C7 | H7 | 175.4° | 29.4° |
| C1 | C2 | C3 | H17 | 178.2° | 179.4° |
| C2 | C7 | C8 | H6 | 120.0° | 120.0° |
| C2 | C7 | C8 | H7 | 120.0° | 120.0° |
| C2 | C7 | C8 | C9 | 52.2° | 175.0° |
| C2 | C7 | C8 | C13 | 175.0° | 65.3° |
| C2 | C7 | H6 | H7 | 120.1° | 120.0° |
| C2 | C7 | C8 | H8 | 64.9° | 54.9° |
| C7 | C2 | C3 | H17 | 1.4° | 0.0° |
| C7 | C2 | C1 | H18 | 0.5° | 0.4° |
| C7 | C8 | C9 | C13 | 122.3° | 119.9° |
| C7 | C8 | C9 | H8 | 117.4° | 120.2° |
| C7 | C8 | C13 | H8 | 120.3° | 120.2° |
| C7 | C8 | C9 | C10 | 90.1° | 177.5° |
| C7 | C8 | C13 | C12 | 72.4° | 177.6° |
| C8 | C7 | H6 | H7 | 120.1° | 120.0° |
| C7 | C8 | C9 | H9 | 31.2° | 57.6° |
| C7 | C8 | C9 | H10 | 148.6° | 62.5° |
| C7 | C8 | C13 | H15 | 167.5° | 62.5° |
| C7 | C8 | C13 | H16 | 47.7° | 57.7° |
| C9 | C8 | C13 | H8 | 120.4° | 119.9° |
| C8 | C9 | C10 | H9 | 121.3° | 120.0° |
| C8 | C9 | C10 | H10 | 121.3° | 120.0° |
| C8 | C9 | C10 | N11 | 32.4° | 59.1° |
| C9 | C8 | C13 | C12 | 46.9° | 57.6° |
| C9 | C8 | C7 | H6 | 172.2° | 55.0° |
| C9 | C8 | C7 | H7 | 67.7° | 65.0° |
| C8 | C9 | H9 | H10 | 116.0° | 120.1° |
| C8 | C9 | C10 | H11 | 88.2° | 179.2° |
| C8 | C9 | C10 | H12 | 153.0° | 60.8° |
| C9 | C8 | C13 | H15 | 73.2° | 177.6° |
| C9 | C8 | C13 | H16 | 166.9° | 62.3° |
| C13 | C8 | C9 | C10 | 32.2° | 57.7° |
| C8 | C13 | C12 | H15 | 120.1° | 119.9° |
| C8 | C13 | C12 | H16 | 120.1° | 119.9° |
| C8 | C13 | C12 | N11 | 63.1° | 59.2° |
| C13 | C8 | C7 | H6 | 65.0° | 174.7° |
| C13 | C8 | C7 | H7 | 55.1° | 54.7° |
| C13 | C8 | C9 | H9 | 153.5° | 62.3° |
| C13 | C8 | C9 | H10 | 89.0° | 177.6° |
| C8 | C13 | C12 | H13 | 177.0° | 60.9° |
| C8 | C13 | C12 | H14 | 56.8° | 179.2° |
| C8 | C13 | H15 | H16 | 119.7° | 120.1° |
| C9 | C10 | N11 | H11 | 120.6° | 120.1° |
| C9 | C10 | N11 | H12 | 120.6° | 120.0° |
| C9 | C10 | N11 | C12 | 48.1° | 61.7° |
| C9 | C10 | N11 | C14 | 174.2° | 62.4° |
| C10 | C9 | C8 | H8 | 152.6° | 62.3° |
| C10 | C9 | H9 | H10 | 116.0° | 120.1° |
| C9 | C10 | H11 | H12 | 118.2° | 120.0° |
| C10 | N11 | C14 | C15 | 66.7° | 170.0° |
| C10 | N11 | C12 | C13 | 65.0° | 61.7° |
| C10 | N11 | C12 | C14 | 125.2° | 124.1° |
| C10 | N11 | C14 | H2 | 172.8° | 70.0° |
| C10 | N11 | C14 | H3 | 53.8° | 49.9° |
| N11 | C10 | C9 | H9 | 153.7° | 60.8° |
| N11 | C10 | C9 | H10 | 88.9° | 179.1° |
| N11 | C10 | H11 | H12 | 118.2° | 119.9° |
| C10 | N11 | C12 | H13 | 175.1° | 58.3° |
| C10 | N11 | C12 | H14 | 54.9° | 178.3° |
| N16 | C15 | C14 | H20 | 120.0° | 120.0° |
| N16 | C15 | C14 | H21 | 120.0° | 120.0° |
| N16 | C15 | C14 | N11 | 177.2° | 180.0° |
| N16 | C15 | C14 | H2 | 56.7° | 60.0° |
| N16 | C15 | C14 | H3 | 62.3° | 60.0° |
| N16 | C15 | H20 | H21 | 120.1° | 120.0° |
| C15 | N16 | H22 | H23 | 120.1° | 124.0° |
| C15 | C14 | N11 | C12 | 60.1° | 65.8° |
| C15 | C14 | N11 | H2 | 120.5° | 120.0° |
| C15 | C14 | N11 | H3 | 120.5° | 120.1° |
| C15 | C14 | H2 | H3 | 118.4° | 120.0° |
| C14 | C15 | H20 | H21 | 120.0° | 120.0° |
| C14 | C15 | N16 | H22 | 180.0° | 56.0° |
| C14 | C15 | N16 | H23 | 60.0° | 180.0° |
| C13 | C12 | N11 | H13 | 119.9° | 120.1° |
| C13 | C12 | N11 | H14 | 119.9° | 120.0° |
| C13 | C12 | N11 | C14 | 169.9° | 62.3° |
| C12 | C13 | C8 | H8 | 167.3° | 62.3° |
| C13 | C12 | H13 | H14 | 120.2° | 119.9° |
| C12 | C13 | H15 | H16 | 119.7° | 120.1° |
| C12 | N11 | C14 | H2 | 60.4° | 54.2° |
| C12 | N11 | C14 | H3 | 179.3° | 174.1° |
| C12 | N11 | C10 | H11 | 72.4° | 178.3° |
| C12 | N11 | C10 | H12 | 168.7° | 58.3° |
| N11 | C12 | H13 | H14 | 120.3° | 120.0° |
| N11 | C12 | C13 | H15 | 57.0° | 179.1° |
| N11 | C12 | C13 | H16 | 176.8° | 60.7° |
| N11 | C14 | H2 | H3 | 118.4° | 119.9° |
| C14 | N11 | C10 | H11 | 53.6° | 57.7° |
| C14 | N11 | C10 | H12 | 65.3° | 177.6° |
| C14 | N11 | C12 | H13 | 49.9° | 177.6° |
| C14 | N11 | C12 | H14 | 70.2° | 57.6° |
| N11 | C14 | C15 | H20 | 62.8° | 60.0° |
| N11 | C14 | C15 | H21 | 57.2° | 60.0° |
| H1 | C4 | C5 | H4 | 0.4° | 0.3° |
| H1 | C4 | C3 | H17 | 0.3° | 0.1° |
| H2 | C14 | C15 | H20 | 176.7° | 180.0° |
| H2 | C14 | C15 | H21 | 63.3° | 60.0° |
| H3 | C14 | C15 | H20 | 57.7° | 60.0° |
| H3 | C14 | C15 | H21 | 177.7° | 180.0° |
| H4 | C5 | C6 | H5 | 0.3° | 0.1° |
| H5 | C6 | C1 | H18 | 1.9° | 0.0° |
| H6 | C7 | C8 | H8 | 55.1° | 65.1° |
| H7 | C7 | C8 | H8 | 175.1° | 174.9° |
| H8 | C8 | C9 | H9 | 86.2° | 177.8° |
| H8 | C8 | C9 | H10 | 31.3° | 57.7° |
| H8 | C8 | C13 | H15 | 47.2° | 57.7° |
| H8 | C8 | C13 | H16 | 72.6° | 177.8° |
| H9 | C9 | C10 | H11 | 33.1° | 59.2° |
| H9 | C9 | C10 | H12 | 85.8° | 179.2° |
| H10 | C9 | C10 | H11 | 150.6° | 60.9° |
| H10 | C9 | C10 | H12 | 31.7° | 59.1° |
| H13 | C12 | C13 | H15 | 62.9° | 59.0° |
| H13 | C12 | C13 | H16 | 56.9° | 179.2° |
| H14 | C12 | C13 | H15 | 176.9° | 60.9° |
| H14 | C12 | C13 | H16 | 63.3° | 59.3° |
| H20 | C15 | N16 | H22 | 60.0° | 64.0° |
| H20 | C15 | N16 | H23 | 60.0° | 60.0° |
| H21 | C15 | N16 | H22 | 60.0° | 176.0° |
| H21 | C15 | N16 | H23 | 180.0° | 60.0° |
