1K7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.50Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C25 | sing | 1.53Å | 1.58Å | |
| C9 | N10 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.57Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| N29 | C28 | sing | 1.47Å | 1.44Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| N29 | H22 | sing | 1.01Å | 1.00Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.08Å | 1.08Å | |
| C2 | H33 | sing | 1.08Å | 1.08Å | |
| C3 | H34 | sing | 1.08Å | 1.08Å | |
| C4 | H35 | sing | 1.08Å | 1.08Å | |
| C5 | H36 | sing | 1.08Å | 1.08Å | |
| N10 | H37 | sing | 1.01Å | 1.00Å | |
| N10 | H2 | sing | 1.01Å | 1.00Å | |
| N29 | H1 | sing | 1.01Å | 1.00Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C5 | C4 | H35 | 119.7° | 120.0° |
| C4 | C5 | H36 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 115.5° | 120.0° |
| C6 | C5 | H36 | 119.6° | 120.0° |
| C4 | C3 | C2 | 118.5° | 120.0° |
| C4 | C3 | H34 | 120.7° | 120.0° |
| C3 | C4 | H35 | 119.7° | 120.0° |
| C6 | C7 | C8 | 116.6° | 109.5° |
| C7 | C6 | C1 | 124.2° | 120.0° |
| C6 | C7 | H31 | 107.7° | 109.4° |
| C6 | C7 | H4 | 107.7° | 109.5° |
| C7 | C8 | C9 | 122.0° | 109.5° |
| C7 | C8 | H30 | 106.3° | 109.5° |
| C8 | C7 | H31 | 107.7° | 109.5° |
| C7 | C8 | H3 | 106.2° | 109.5° |
| C8 | C7 | H4 | 107.7° | 109.5° |
| C6 | C1 | C2 | 122.1° | 120.0° |
| C6 | C1 | H32 | 118.9° | 120.0° |
| C3 | C2 | C1 | 122.3° | 120.0° |
| C3 | C2 | H33 | 118.8° | 120.1° |
| C2 | C3 | H34 | 120.7° | 119.9° |
| C8 | C9 | C25 | 112.1° | 109.5° |
| C8 | C9 | N10 | 111.4° | 109.4° |
| C8 | C9 | H29 | 106.9° | 109.5° |
| C9 | C8 | H30 | 106.2° | 109.4° |
| C9 | C8 | H3 | 106.3° | 109.5° |
| C25 | C9 | N10 | 112.1° | 109.5° |
| C9 | C25 | C26 | 109.2° | 109.4° |
| C9 | C25 | H27 | 109.6° | 109.4° |
| C9 | C25 | H28 | 109.5° | 109.5° |
| C25 | C9 | H29 | 106.6° | 109.5° |
| N10 | C9 | H29 | 107.4° | 109.4° |
| C9 | N10 | H37 | 109.5° | 111.0° |
| C9 | N10 | H2 | 109.5° | 111.0° |
| C2 | C1 | H32 | 118.9° | 120.0° |
| C1 | C2 | H33 | 118.8° | 120.0° |
| C25 | C26 | C27 | 115.8° | 117.5° |
| C25 | C26 | C28 | 126.5° | 117.5° |
| C25 | C26 | H26 | 114.2° | 115.6° |
| C26 | C25 | H27 | 109.5° | 109.5° |
| C26 | C25 | H28 | 109.6° | 109.5° |
| C26 | C27 | C28 | 60.0° | 60.0° |
| C27 | C26 | C28 | 59.6° | 60.0° |
| C26 | C27 | H24 | 120.0° | 117.5° |
| C26 | C27 | H25 | 120.0° | 117.5° |
| C27 | C26 | H26 | 114.4° | 117.5° |
| C27 | C28 | N29 | 116.1° | 117.5° |
| C27 | C28 | C26 | 60.5° | 60.0° |
| C27 | C28 | H23 | 114.5° | 117.5° |
| C28 | C27 | H24 | 120.0° | 117.6° |
| C28 | C27 | H25 | 120.0° | 117.5° |
| N29 | C28 | C26 | 123.0° | 117.5° |
| C28 | N29 | H22 | 109.5° | 111.0° |
| N29 | C28 | H23 | 116.3° | 115.6° |
| C28 | N29 | H1 | 109.5° | 111.0° |
| C26 | C28 | H23 | 114.4° | 117.5° |
| C28 | C26 | H26 | 114.6° | 117.5° |
| H22 | N29 | H1 | 109.5° | 111.0° |
| H24 | C27 | H25 | 109.5° | 115.5° |
| H27 | C25 | H28 | 109.5° | 109.5° |
| H30 | C8 | H3 | 109.5° | 109.4° |
| H31 | C7 | H4 | 109.5° | 109.4° |
| H37 | N10 | H2 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H36 | 180.0° | 179.5° |
| C5 | C4 | C3 | H35 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 165.9° | 179.7° |
| C4 | C5 | C6 | C1 | 4.4° | 0.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H34 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 2.3° | 0.5° |
| C5 | C6 | C7 | C1 | 169.4° | 179.8° |
| C5 | C6 | C7 | C8 | 131.9° | 90.3° |
| C5 | C6 | C1 | C2 | 4.5° | 0.3° |
| C5 | C6 | C7 | H31 | 107.1° | 149.7° |
| C5 | C6 | C1 | H32 | 175.6° | 179.8° |
| C6 | C5 | C4 | H35 | 177.7° | 179.7° |
| C5 | C6 | C7 | H4 | 10.8° | 29.8° |
| C4 | C3 | C2 | H34 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H33 | 179.8° | 180.0° |
| C3 | C4 | C5 | H36 | 177.8° | 180.0° |
| C6 | C7 | C8 | H31 | 121.0° | 120.0° |
| C6 | C7 | C8 | H4 | 121.0° | 120.1° |
| C6 | C7 | C8 | C9 | 160.9° | 180.0° |
| C7 | C6 | C1 | C2 | 165.3° | 180.0° |
| C6 | C7 | C8 | H30 | 39.2° | 60.0° |
| C6 | C7 | H31 | H4 | 116.8° | 120.0° |
| C7 | C6 | C1 | H32 | 14.6° | 0.0° |
| C7 | C6 | C5 | H36 | 14.1° | 0.2° |
| C6 | C7 | C8 | H3 | 77.3° | 59.9° |
| C8 | C7 | C6 | C1 | 37.5° | 90.0° |
| C7 | C8 | C9 | H30 | 121.7° | 120.0° |
| C7 | C8 | C9 | H3 | 121.7° | 120.1° |
| C7 | C8 | C9 | C25 | 88.6° | 175.0° |
| C7 | C8 | C9 | N10 | 144.9° | 65.0° |
| C7 | C8 | C9 | H29 | 27.8° | 54.9° |
| C7 | C8 | H30 | H3 | 114.3° | 120.0° |
| C8 | C7 | H31 | H4 | 116.8° | 120.0° |
| C6 | C1 | C2 | C3 | 2.4° | 0.0° |
| C6 | C1 | C2 | H32 | 180.0° | 180.0° |
| C1 | C6 | C7 | H31 | 83.5° | 30.0° |
| C6 | C1 | C2 | H33 | 177.7° | 180.0° |
| C1 | C6 | C5 | H36 | 175.6° | 180.0° |
| C1 | C6 | C7 | H4 | 158.6° | 150.0° |
| C3 | C2 | C1 | H33 | 180.0° | 179.9° |
| C3 | C2 | C1 | H32 | 177.6° | 179.9° |
| C2 | C3 | C4 | H35 | 179.9° | 180.0° |
| C8 | C9 | C25 | N10 | 126.1° | 119.9° |
| C8 | C9 | C25 | H29 | 116.6° | 120.1° |
| C8 | C9 | N10 | H29 | 116.8° | 120.0° |
| C8 | C9 | C25 | C26 | 134.8° | 175.0° |
| C8 | C9 | C25 | H27 | 14.8° | 55.1° |
| C8 | C9 | C25 | H28 | 105.2° | 65.0° |
| C9 | C8 | H30 | H3 | 114.4° | 120.0° |
| C9 | C8 | C7 | H31 | 78.1° | 60.0° |
| C8 | C9 | N10 | H37 | 180.0° | 64.0° |
| C8 | C9 | N10 | H2 | 60.0° | 60.0° |
| C9 | C8 | C7 | H4 | 39.9° | 59.9° |
| C25 | C9 | N10 | H29 | 116.7° | 120.1° |
| C9 | C25 | C26 | H27 | 120.0° | 119.9° |
| C9 | C25 | C26 | H28 | 120.0° | 120.0° |
| C9 | C25 | C26 | C27 | 106.0° | 116.4° |
| C9 | C25 | C26 | C28 | 176.0° | 175.1° |
| C9 | C25 | C26 | H26 | 30.0° | 29.4° |
| C9 | C25 | H27 | H28 | 120.1° | 120.0° |
| C25 | C9 | C8 | H30 | 149.6° | 55.0° |
| C25 | C9 | N10 | H37 | 53.5° | 176.1° |
| C25 | C9 | N10 | H2 | 173.5° | 59.9° |
| C25 | C9 | C8 | H3 | 33.1° | 64.9° |
| N10 | C9 | C25 | C26 | 8.6° | 65.0° |
| N10 | C9 | C25 | H27 | 111.3° | 175.0° |
| N10 | C9 | C25 | H28 | 128.6° | 55.0° |
| N10 | C9 | C8 | H30 | 23.1° | 175.0° |
| C9 | N10 | H37 | H2 | 120.0° | 123.9° |
| N10 | C9 | C8 | H3 | 93.4° | 55.0° |
| C1 | C2 | C3 | H34 | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 118.8° | 107.4° |
| C25 | C26 | C27 | H26 | 135.9° | 145.1° |
| C25 | C26 | C28 | N29 | 2.5° | 0.1° |
| C25 | C26 | C28 | H26 | 153.9° | 145.1° |
| C25 | C26 | C28 | H23 | 153.5° | 145.0° |
| C25 | C26 | C27 | H24 | 9.4° | 145.0° |
| C25 | C26 | C27 | H25 | 131.7° | 0.1° |
| C26 | C25 | H27 | H28 | 120.1° | 120.1° |
| C26 | C25 | C9 | H29 | 108.6° | 55.0° |
| C26 | C27 | C28 | H24 | 109.5° | 107.5° |
| C26 | C27 | C28 | H25 | 109.4° | 107.5° |
| C27 | C26 | C28 | N29 | 103.6° | 107.5° |
| C27 | C26 | C28 | H26 | 105.0° | 107.5° |
| C26 | C27 | C28 | H23 | 105.3° | 107.5° |
| C26 | C27 | H24 | H25 | 144.8° | 145.6° |
| C27 | C26 | C25 | H27 | 134.0° | 3.5° |
| C27 | C26 | C25 | H28 | 13.9° | 123.6° |
| C27 | C28 | N29 | H23 | 139.2° | 145.7° |
| C27 | C28 | N29 | H22 | 180.0° | 111.3° |
| C28 | C27 | H24 | H25 | 144.8° | 145.7° |
| C27 | C28 | N29 | H1 | 60.0° | 124.8° |
| N29 | C28 | C26 | H23 | 151.0° | 145.0° |
| C28 | N29 | H22 | H1 | 120.0° | 124.0° |
| N29 | C28 | C27 | H24 | 5.4° | 145.0° |
| N29 | C28 | C27 | H25 | 135.7° | 0.0° |
| N29 | C28 | C26 | H26 | 151.4° | 145.0° |
| C26 | C28 | N29 | H22 | 109.6° | 179.9° |
| C28 | C26 | C25 | H27 | 64.0° | 65.0° |
| C28 | C26 | C25 | H28 | 56.0° | 55.1° |
| C26 | C28 | N29 | H1 | 10.4° | 56.1° |
| H22 | N29 | C28 | H23 | 40.8° | 34.5° |
| H23 | C28 | C27 | H24 | 145.2° | 0.1° |
| H23 | C28 | C27 | H25 | 4.1° | 145.1° |
| H23 | C28 | C26 | H26 | 0.5° | 0.0° |
| H23 | C28 | N29 | H1 | 160.8° | 89.5° |
| H24 | C27 | C26 | H26 | 145.3° | 0.1° |
| H25 | C27 | C26 | H26 | 4.2° | 145.0° |
| H26 | C26 | C25 | H27 | 90.0° | 149.3° |
| H26 | C26 | C25 | H28 | 150.0° | 90.6° |
| H27 | C25 | C9 | H29 | 131.5° | 65.0° |
| H28 | C25 | C9 | H29 | 11.4° | 175.0° |
| H29 | C9 | C8 | H30 | 94.0° | 65.0° |
| H29 | C9 | N10 | H37 | 63.2° | 56.0° |
| H29 | C9 | N10 | H2 | 56.8° | 180.0° |
| H29 | C9 | C8 | H3 | 149.5° | 175.0° |
| H30 | C8 | C7 | H31 | 160.2° | 180.0° |
| H30 | C8 | C7 | H4 | 81.8° | 60.0° |
| H31 | C7 | C8 | H3 | 43.7° | 60.0° |
| H32 | C1 | C2 | H33 | 2.3° | 0.0° |
| H33 | C2 | C3 | H34 | 0.1° | 0.1° |
| H34 | C3 | C4 | H35 | 0.0° | 0.0° |
| H35 | C4 | C5 | H36 | 2.3° | 0.3° |
| H3 | C8 | C7 | H4 | 161.6° | 180.0° |
