K90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.50Å | |
| C02 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| N01 | C06 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.43Å | 1.29Å | |
| C17 | N14 | sing | 1.47Å | 1.47Å | |
| C08 | C09 | trip | 1.17Å | 1.19Å | |
| C15 | N14 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.47Å | 1.47Å | |
| N11 | C16 | sing | 1.47Å | 1.47Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C02 | C03 | 119.8° | 119.6° |
| N02 | C02 | N01 | 120.8° | 119.7° |
| C02 | N02 | H19 | 109.5° | 120.0° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | C03 | C04 | 119.2° | 119.4° |
| C03 | C02 | N01 | 119.4° | 120.7° |
| C02 | C03 | H14 | 120.4° | 120.3° |
| C03 | C04 | C07 | 120.2° | 120.8° |
| C03 | C04 | C05 | 120.2° | 118.6° |
| C04 | C03 | H14 | 120.4° | 120.3° |
| C07 | C04 | C05 | 119.6° | 120.7° |
| C04 | C07 | H16 | 109.5° | 109.5° |
| C04 | C07 | H17 | 109.5° | 109.5° |
| C04 | C07 | H18 | 109.5° | 109.4° |
| C02 | N01 | C06 | 122.6° | 121.5° |
| C04 | C05 | C06 | 119.2° | 119.2° |
| C04 | C05 | H15 | 120.4° | 120.4° |
| N01 | C06 | C05 | 119.4° | 120.6° |
| N01 | C06 | C08 | 119.1° | 119.7° |
| C05 | C06 | C08 | 121.6° | 119.7° |
| C06 | C05 | H15 | 120.4° | 120.4° |
| C06 | C08 | C09 | 175.5° | 179.9° |
| C17 | N14 | C15 | 107.0° | 111.0° |
| C17 | N14 | C13 | 109.3° | 111.0° |
| N14 | C17 | H11 | 109.5° | 109.5° |
| N14 | C17 | H12 | 109.5° | 109.5° |
| N14 | C17 | H13 | 109.4° | 109.5° |
| C08 | C09 | C10 | 174.2° | 179.9° |
| N14 | C15 | C16 | 111.9° | 109.4° |
| C15 | N14 | C13 | 112.1° | 110.9° |
| N14 | C15 | H7 | 108.9° | 109.5° |
| N14 | C15 | H8 | 108.9° | 109.5° |
| C15 | C16 | N11 | 108.8° | 109.4° |
| C16 | C15 | H7 | 108.9° | 109.5° |
| C16 | C15 | H8 | 108.9° | 109.5° |
| C15 | C16 | H9 | 109.6° | 109.5° |
| C15 | C16 | H10 | 109.6° | 109.5° |
| N14 | C13 | C12 | 111.0° | 109.4° |
| N14 | C13 | H5 | 109.1° | 109.5° |
| N14 | C13 | H6 | 109.1° | 109.5° |
| C13 | C12 | N11 | 108.4° | 109.4° |
| C13 | C12 | H3 | 109.7° | 109.5° |
| C13 | C12 | H4 | 109.7° | 109.5° |
| C12 | C13 | H5 | 109.1° | 109.5° |
| C12 | C13 | H6 | 109.1° | 109.5° |
| C09 | C10 | N11 | 113.8° | 109.5° |
| C09 | C10 | H1 | 108.4° | 109.4° |
| C09 | C10 | H2 | 108.4° | 109.4° |
| C16 | N11 | C12 | 109.1° | 110.9° |
| C16 | N11 | C10 | 108.7° | 111.0° |
| N11 | C16 | H9 | 109.7° | 109.5° |
| N11 | C16 | H10 | 109.7° | 109.5° |
| C12 | N11 | C10 | 109.9° | 111.0° |
| N11 | C12 | H3 | 109.8° | 109.5° |
| N11 | C12 | H4 | 109.7° | 109.5° |
| N11 | C10 | H1 | 108.4° | 109.5° |
| N11 | C10 | H2 | 108.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.5° | 109.5° |
| H16 | C07 | H18 | 109.4° | 109.5° |
| H17 | C07 | H18 | 109.5° | 109.4° |
| H19 | N02 | H20 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.3° | 179.7° |
| N02 | C02 | C03 | C04 | 179.1° | 179.8° |
| N02 | C02 | N01 | C06 | 179.1° | 179.8° |
| N02 | C02 | C03 | H14 | 0.8° | 0.3° |
| C02 | N02 | H19 | H20 | 120.0° | 179.9° |
| C02 | C03 | C04 | H14 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | N01 | C06 | 0.2° | 0.0° |
| C03 | C02 | N02 | H19 | 179.3° | 179.7° |
| C03 | C02 | N02 | H20 | 59.3° | 0.2° |
| C03 | C04 | C07 | C05 | 179.5° | 180.0° |
| C04 | C03 | C02 | N01 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.0° |
| C03 | C04 | C05 | H15 | 179.3° | 180.0° |
| C03 | C04 | C07 | H16 | 90.2° | 89.9° |
| C03 | C04 | C07 | H17 | 149.8° | 150.0° |
| C03 | C04 | C07 | H18 | 29.7° | 30.1° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | H14 | 0.1° | 0.1° |
| C07 | C04 | C05 | H15 | 0.3° | 0.0° |
| C04 | C07 | H16 | H17 | 120.0° | 120.0° |
| C04 | C07 | H16 | H18 | 120.0° | 120.0° |
| C04 | C07 | H17 | H18 | 120.0° | 119.9° |
| C02 | N01 | C06 | C05 | 0.5° | 0.0° |
| C02 | N01 | C06 | C08 | 179.6° | 180.0° |
| N01 | C02 | C03 | H14 | 179.8° | 180.0° |
| N01 | C02 | N02 | H19 | 0.0° | 0.1° |
| N01 | C02 | N02 | H20 | 120.0° | 179.9° |
| C04 | C05 | C06 | N01 | 0.8° | 0.0° |
| C04 | C05 | C06 | H15 | 180.0° | 180.0° |
| C04 | C05 | C06 | C08 | 179.3° | 180.0° |
| C05 | C04 | C03 | H14 | 179.6° | 180.0° |
| C05 | C04 | C07 | H16 | 90.3° | 90.0° |
| C05 | C04 | C07 | H17 | 29.7° | 30.1° |
| C05 | C04 | C07 | H18 | 149.8° | 150.0° |
| N01 | C06 | C05 | C08 | 179.9° | 180.0° |
| N01 | C06 | C08 | C09 | 158.9° | 129.7° |
| N01 | C06 | C05 | H15 | 179.2° | 180.0° |
| C05 | C06 | C08 | C09 | 21.2° | 50.3° |
| C06 | C08 | C09 | C10 | 152.9° | 172.5° |
| C08 | C06 | C05 | H15 | 0.7° | 0.0° |
| C17 | N14 | C15 | C13 | 119.9° | 123.8° |
| C17 | N14 | C15 | C16 | 171.3° | 176.9° |
| C17 | N14 | C13 | C12 | 170.9° | 176.8° |
| C17 | N14 | C13 | H5 | 50.6° | 56.9° |
| C17 | N14 | C13 | H6 | 68.9° | 63.2° |
| C17 | N14 | C15 | H7 | 68.3° | 63.2° |
| C17 | N14 | C15 | H8 | 50.9° | 56.9° |
| N14 | C17 | H11 | H12 | 120.0° | 120.0° |
| N14 | C17 | H11 | H13 | 120.0° | 120.0° |
| N14 | C17 | H12 | H13 | 120.0° | 120.0° |
| C08 | C09 | C10 | N11 | 155.4° | 62.3° |
| C08 | C09 | C10 | H1 | 34.8° | 57.7° |
| C08 | C09 | C10 | H2 | 83.9° | 177.7° |
| N14 | C15 | C16 | H7 | 120.4° | 119.9° |
| N14 | C15 | C16 | H8 | 120.4° | 120.0° |
| C15 | N14 | C13 | C12 | 52.4° | 59.3° |
| N14 | C15 | C16 | N11 | 56.3° | 58.4° |
| C15 | N14 | C13 | H5 | 67.9° | 179.3° |
| C15 | N14 | C13 | H6 | 172.6° | 60.7° |
| N14 | C15 | H7 | H8 | 118.9° | 120.1° |
| N14 | C15 | C16 | H9 | 63.6° | 61.6° |
| N14 | C15 | C16 | H10 | 176.2° | 178.4° |
| C15 | N14 | C17 | H11 | 180.0° | 63.8° |
| C15 | N14 | C17 | H12 | 60.0° | 56.2° |
| C15 | N14 | C17 | H13 | 60.0° | 176.2° |
| C16 | C15 | N14 | C13 | 51.4° | 59.3° |
| C15 | C16 | N11 | H9 | 119.9° | 120.0° |
| C15 | C16 | N11 | H10 | 119.9° | 120.0° |
| C15 | C16 | N11 | C12 | 63.2° | 59.3° |
| C15 | C16 | N11 | C10 | 177.0° | 176.8° |
| C16 | C15 | H7 | H8 | 118.9° | 120.1° |
| C15 | C16 | H9 | H10 | 120.3° | 120.0° |
| N14 | C13 | C12 | H5 | 120.2° | 119.9° |
| N14 | C13 | C12 | H6 | 120.2° | 120.0° |
| N14 | C13 | C12 | N11 | 58.5° | 58.4° |
| N14 | C13 | C12 | H3 | 178.4° | 178.4° |
| N14 | C13 | C12 | H4 | 61.3° | 61.6° |
| N14 | C13 | H5 | H6 | 119.3° | 120.1° |
| C13 | N14 | C15 | H7 | 171.8° | 60.6° |
| C13 | N14 | C15 | H8 | 69.0° | 179.3° |
| C13 | N14 | C17 | H11 | 58.4° | 59.9° |
| C13 | N14 | C17 | H12 | 61.6° | 180.0° |
| C13 | N14 | C17 | H13 | 178.4° | 60.0° |
| C13 | C12 | N11 | C16 | 64.4° | 59.3° |
| C13 | C12 | N11 | H3 | 119.8° | 120.0° |
| C13 | C12 | N11 | H4 | 119.8° | 120.0° |
| C13 | C12 | N11 | C10 | 176.5° | 176.8° |
| C13 | C12 | H3 | H4 | 120.5° | 120.0° |
| C12 | C13 | H5 | H6 | 119.3° | 120.1° |
| C09 | C10 | N11 | C16 | 133.1° | 170.0° |
| C09 | C10 | N11 | C12 | 107.6° | 66.2° |
| C09 | C10 | N11 | H1 | 120.6° | 120.0° |
| C09 | C10 | N11 | H2 | 120.6° | 119.9° |
| C09 | C10 | H1 | H2 | 118.0° | 120.0° |
| C16 | N11 | C12 | C10 | 119.1° | 123.9° |
| C16 | N11 | C10 | H1 | 12.5° | 50.0° |
| C16 | N11 | C10 | H2 | 106.3° | 70.1° |
| C16 | N11 | C12 | H3 | 175.8° | 179.3° |
| C16 | N11 | C12 | H4 | 55.4° | 60.7° |
| N11 | C16 | C15 | H7 | 176.7° | 61.6° |
| N11 | C16 | C15 | H8 | 64.1° | 178.4° |
| N11 | C16 | H9 | H10 | 120.3° | 120.1° |
| C12 | N11 | C10 | H1 | 131.8° | 173.9° |
| C12 | N11 | C10 | H2 | 13.1° | 53.8° |
| N11 | C12 | H3 | H4 | 120.5° | 120.0° |
| N11 | C12 | C13 | H5 | 61.7° | 178.3° |
| N11 | C12 | C13 | H6 | 178.8° | 61.6° |
| C12 | N11 | C16 | H9 | 56.8° | 60.7° |
| C12 | N11 | C16 | H10 | 177.0° | 179.3° |
| N11 | C10 | H1 | H2 | 118.0° | 120.1° |
| C10 | N11 | C12 | H3 | 56.7° | 56.8° |
| C10 | N11 | C12 | H4 | 63.7° | 63.2° |
| C10 | N11 | C16 | H9 | 63.0° | 63.2° |
| C10 | N11 | C16 | H10 | 57.2° | 56.8° |
| H3 | C12 | C13 | H5 | 58.1° | 61.7° |
| H3 | C12 | C13 | H6 | 61.4° | 58.4° |
| H4 | C12 | C13 | H5 | 178.5° | 58.3° |
| H4 | C12 | C13 | H6 | 59.0° | 178.4° |
| H7 | C15 | C16 | H9 | 56.8° | 178.5° |
| H7 | C15 | C16 | H10 | 63.4° | 58.5° |
| H8 | C15 | C16 | H9 | 176.0° | 58.4° |
| H8 | C15 | C16 | H10 | 55.9° | 61.6° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H16 | C07 | H17 | H18 | 119.9° | 120.0° |
