KIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | N2 | sing | 1.35Å | 1.35Å | |
| C4 | O5 | doub | 1.21Å | 1.23Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.36Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C14 | H30 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| N7 | H19 | sing | 1.01Å | 1.00Å | |
| N7 | H17 | sing | 1.01Å | 1.00Å | |
| N7 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C6 | C4 | 108.9° | 109.5° |
| N7 | C6 | C8 | 110.7° | 109.5° |
| N7 | C6 | H16 | 108.8° | 109.5° |
| C6 | N7 | H19 | 109.5° | 109.5° |
| C6 | N7 | H17 | 109.5° | 109.5° |
| C6 | N7 | H18 | 109.5° | 109.4° |
| C4 | C6 | C8 | 111.7° | 109.4° |
| C6 | C4 | N2 | 119.9° | 120.0° |
| C6 | C4 | O5 | 118.4° | 120.0° |
| C4 | C6 | H16 | 108.3° | 109.4° |
| C6 | C8 | C9 | 115.0° | 109.5° |
| C8 | C6 | H16 | 108.3° | 109.5° |
| C6 | C8 | H26 | 108.1° | 109.5° |
| C6 | C8 | H27 | 108.1° | 109.5° |
| C1 | N2 | C4 | 123.0° | 120.0° |
| C1 | N2 | C3 | 115.0° | 120.0° |
| N2 | C1 | H20 | 109.5° | 109.5° |
| N2 | C1 | H21 | 109.5° | 109.5° |
| N2 | C1 | H22 | 109.4° | 109.4° |
| N2 | C4 | O5 | 121.7° | 120.0° |
| C4 | N2 | C3 | 122.0° | 120.0° |
| N2 | C3 | H25 | 109.5° | 109.4° |
| N2 | C3 | H23 | 109.5° | 109.5° |
| N2 | C3 | H24 | 109.5° | 109.5° |
| C8 | C9 | C15 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C9 | C8 | H26 | 108.1° | 109.4° |
| C9 | C8 | H27 | 108.1° | 109.4° |
| C15 | C9 | C10 | 118.9° | 120.1° |
| C9 | C15 | C14 | 120.3° | 120.0° |
| C9 | C15 | H31 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H28 | 119.8° | 120.0° |
| C15 | C14 | C12 | 119.0° | 120.0° |
| C15 | C14 | H30 | 120.5° | 120.0° |
| C14 | C15 | H31 | 119.8° | 120.0° |
| C10 | C11 | C12 | 118.9° | 119.9° |
| C11 | C10 | H28 | 119.8° | 119.9° |
| C10 | C11 | H29 | 120.5° | 120.0° |
| C14 | C12 | C11 | 122.5° | 119.9° |
| C14 | C12 | F13 | 118.7° | 120.1° |
| C12 | C14 | H30 | 120.5° | 120.0° |
| C11 | C12 | F13 | 118.8° | 120.0° |
| C12 | C11 | H29 | 120.6° | 120.0° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H22 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.4° | 109.5° |
| H25 | C3 | H23 | 109.5° | 109.4° |
| H25 | C3 | H24 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H26 | C8 | H27 | 109.5° | 109.4° |
| H19 | N7 | H17 | 109.5° | 109.5° |
| H19 | N7 | H18 | 109.4° | 109.5° |
| H17 | N7 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C6 | C4 | C8 | 122.6° | 120.0° |
| N7 | C6 | C4 | H16 | 118.2° | 120.0° |
| N7 | C6 | C8 | H16 | 119.2° | 120.0° |
| N7 | C6 | C4 | N2 | 158.7° | 160.0° |
| N7 | C6 | C4 | O5 | 21.2° | 20.0° |
| N7 | C6 | C8 | C9 | 51.7° | 65.0° |
| N7 | C6 | C8 | H26 | 69.1° | 175.0° |
| N7 | C6 | C8 | H27 | 172.5° | 55.0° |
| C6 | N7 | H19 | H17 | 120.1° | 120.0° |
| C6 | N7 | H19 | H18 | 120.0° | 119.9° |
| C6 | N7 | H17 | H18 | 120.0° | 120.0° |
| C4 | C6 | C8 | H16 | 119.3° | 120.0° |
| C6 | C4 | N2 | C1 | 1.3° | 180.0° |
| C6 | C4 | N2 | O5 | 179.9° | 180.0° |
| C6 | C4 | N2 | C3 | 176.9° | 0.0° |
| C4 | C6 | C8 | C9 | 69.8° | 175.0° |
| C4 | C6 | C8 | H26 | 169.3° | 55.0° |
| C4 | C6 | C8 | H27 | 50.9° | 65.0° |
| C4 | C6 | N7 | H19 | 180.0° | 60.0° |
| C4 | C6 | N7 | H17 | 60.0° | 180.0° |
| C4 | C6 | N7 | H18 | 60.0° | 60.0° |
| C8 | C6 | C4 | N2 | 78.8° | 80.0° |
| C8 | C6 | C4 | O5 | 101.3° | 100.0° |
| C6 | C8 | C9 | H26 | 120.8° | 120.0° |
| C6 | C8 | C9 | H27 | 120.8° | 120.1° |
| C6 | C8 | C9 | C15 | 96.5° | 90.0° |
| C6 | C8 | C9 | C10 | 83.6° | 90.5° |
| C6 | C8 | H26 | H27 | 117.5° | 120.1° |
| C8 | C6 | N7 | H19 | 56.8° | 180.0° |
| C8 | C6 | N7 | H17 | 63.2° | 60.0° |
| C8 | C6 | N7 | H18 | 176.8° | 60.0° |
| C1 | N2 | C4 | C3 | 178.3° | 180.0° |
| C1 | N2 | C4 | O5 | 178.8° | 0.0° |
| N2 | C1 | H20 | H21 | 120.0° | 120.0° |
| N2 | C1 | H20 | H22 | 120.0° | 119.9° |
| N2 | C1 | H21 | H22 | 119.9° | 120.0° |
| C1 | N2 | C3 | H25 | 180.0° | 90.1° |
| C1 | N2 | C3 | H23 | 60.0° | 150.0° |
| C1 | N2 | C3 | H24 | 60.0° | 30.0° |
| C4 | N2 | C1 | H20 | 180.0° | 90.0° |
| C4 | N2 | C1 | H21 | 60.0° | 30.0° |
| C4 | N2 | C1 | H22 | 60.0° | 150.0° |
| C4 | N2 | C3 | H25 | 1.6° | 90.0° |
| C4 | N2 | C3 | H23 | 121.6° | 29.9° |
| C4 | N2 | C3 | H24 | 118.4° | 150.0° |
| N2 | C4 | C6 | H16 | 40.5° | 40.0° |
| O5 | C4 | N2 | C3 | 3.0° | 180.0° |
| O5 | C4 | C6 | H16 | 139.4° | 140.0° |
| C3 | N2 | C1 | H20 | 1.6° | 89.9° |
| C3 | N2 | C1 | H21 | 121.7° | 150.0° |
| C3 | N2 | C1 | H22 | 118.4° | 30.0° |
| N2 | C3 | H25 | H23 | 120.0° | 120.0° |
| N2 | C3 | H25 | H24 | 120.0° | 120.0° |
| N2 | C3 | H23 | H24 | 120.0° | 120.1° |
| C8 | C9 | C15 | C10 | 179.9° | 179.5° |
| C8 | C9 | C15 | C14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | C8 | C6 | H16 | 170.9° | 55.0° |
| C9 | C8 | H26 | H27 | 117.5° | 119.9° |
| C8 | C9 | C10 | H28 | 0.1° | 0.2° |
| C8 | C9 | C15 | H31 | 0.0° | 0.1° |
| C9 | C15 | C14 | H31 | 180.0° | 179.8° |
| C15 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C15 | C14 | C12 | 0.0° | 0.2° |
| C15 | C9 | C8 | H26 | 24.3° | 30.1° |
| C15 | C9 | C8 | H27 | 142.7° | 150.0° |
| C15 | C9 | C10 | H28 | 180.0° | 179.8° |
| C9 | C15 | C14 | H30 | 180.0° | 179.8° |
| C10 | C9 | C15 | C14 | 0.0° | 0.5° |
| C9 | C10 | C11 | H28 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | C9 | C8 | H26 | 155.6° | 149.5° |
| C10 | C9 | C8 | H27 | 37.2° | 29.6° |
| C9 | C10 | C11 | H29 | 179.9° | 179.8° |
| C10 | C9 | C15 | H31 | 179.9° | 179.7° |
| C15 | C14 | C12 | H30 | 180.0° | 179.9° |
| C15 | C14 | C12 | C11 | 0.0° | 0.0° |
| C15 | C14 | C12 | F13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H29 | 180.0° | 180.0° |
| C10 | C11 | C12 | F13 | 180.0° | 180.0° |
| C14 | C12 | C11 | F13 | 180.0° | 180.0° |
| C14 | C12 | C11 | H29 | 180.0° | 180.0° |
| C12 | C14 | C15 | H31 | 180.0° | 179.9° |
| C12 | C11 | C10 | H28 | 180.0° | 180.0° |
| C11 | C12 | C14 | H30 | 180.0° | 179.9° |
| F13 | C12 | C11 | H29 | 0.1° | 0.0° |
| F13 | C12 | C14 | H30 | 0.0° | 0.0° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
| H25 | C3 | H23 | H24 | 120.0° | 120.0° |
| H16 | C6 | C8 | H26 | 50.1° | 64.9° |
| H16 | C6 | C8 | H27 | 68.3° | 175.1° |
| H16 | C6 | N7 | H19 | 62.1° | 60.0° |
| H16 | C6 | N7 | H17 | 177.8° | 60.0° |
| H16 | C6 | N7 | H18 | 57.9° | 180.0° |
| H28 | C10 | C11 | H29 | 0.0° | 0.0° |
| H30 | C14 | C15 | H31 | 0.0° | 0.0° |
| H19 | N7 | H17 | H18 | 120.0° | 120.0° |
