OZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | C | sing | 1.51Å | 1.53Å | |
| N3 | C15 | sing | 1.40Å | 1.42Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C18 | CL1 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | doub | 1.33Å | 1.41Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | CL3 | sing | 1.80Å | 31.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | C9 | 120.8° | 120.0° |
| O3 | C8 | N1 | 121.9° | 120.0° |
| C9 | C8 | N1 | 117.1° | 120.0° |
| C8 | C9 | H10 | 111.5° | 109.5° |
| C8 | C9 | H1 | 111.5° | 109.4° |
| C8 | C9 | CL3 | 101.2° | 109.5° |
| C8 | N1 | C13 | 122.9° | 120.9° |
| C8 | N1 | C7 | 123.1° | 120.8° |
| C13 | N1 | C7 | 113.8° | 118.3° |
| N1 | C13 | C14 | 110.1° | 108.5° |
| N1 | C13 | H17 | 109.3° | 109.6° |
| N1 | C13 | H18 | 109.3° | 109.6° |
| N1 | C7 | C6 | 107.7° | 108.5° |
| N1 | C7 | H9 | 109.9° | 109.6° |
| N1 | C7 | H8 | 109.9° | 109.6° |
| C13 | C14 | N3 | 111.7° | 109.4° |
| C14 | C13 | H17 | 109.3° | 109.7° |
| C14 | C13 | H18 | 109.3° | 109.6° |
| C13 | C14 | H20 | 108.9° | 109.5° |
| C13 | C14 | H19 | 108.9° | 109.5° |
| C7 | C6 | N3 | 110.0° | 109.3° |
| C7 | C6 | C | 111.3° | 109.5° |
| C7 | C6 | H | 106.9° | 109.6° |
| C6 | C7 | H9 | 109.9° | 109.6° |
| C6 | C7 | H8 | 109.9° | 109.7° |
| C14 | N3 | C6 | 113.8° | 111.3° |
| C14 | N3 | C15 | 125.0° | 111.0° |
| N3 | C14 | H20 | 108.9° | 109.5° |
| N3 | C14 | H19 | 108.9° | 109.5° |
| N3 | C6 | C | 113.8° | 109.5° |
| C6 | N3 | C15 | 121.1° | 111.0° |
| N3 | C6 | H | 107.6° | 109.4° |
| C6 | C | O | 120.5° | 120.0° |
| C6 | C | N | 116.2° | 120.0° |
| C | C6 | H | 106.9° | 109.5° |
| N3 | C15 | C20 | 120.4° | 120.1° |
| N3 | C15 | C16 | 120.7° | 120.0° |
| O | C | N | 123.2° | 120.0° |
| C | N | C1 | 122.0° | 120.0° |
| C | N | H2 | 119.0° | 120.0° |
| C20 | C15 | C16 | 118.9° | 119.9° |
| C15 | C20 | C19 | 120.5° | 119.9° |
| C15 | C20 | H23 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.0° | 119.9° |
| C15 | C16 | H21 | 120.0° | 120.1° |
| C20 | C19 | C18 | 120.1° | 120.1° |
| C19 | C20 | H23 | 119.7° | 120.1° |
| C20 | C19 | H22 | 119.9° | 119.9° |
| N | C1 | C2 | 116.8° | 109.5° |
| C1 | N | H2 | 119.0° | 120.0° |
| N | C1 | H4 | 107.6° | 109.5° |
| N | C1 | H3 | 107.6° | 109.4° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | CL | 118.9° | 120.0° |
| C17 | C16 | H21 | 120.0° | 120.1° |
| C19 | C18 | C17 | 119.8° | 120.1° |
| C19 | C18 | CL1 | 119.6° | 119.9° |
| C18 | C19 | H22 | 120.0° | 120.0° |
| C1 | C2 | C3 | 128.0° | 125.2° |
| C1 | C2 | S | 121.8° | 125.2° |
| C2 | C1 | H4 | 107.6° | 109.5° |
| C2 | C1 | H3 | 107.6° | 109.5° |
| C18 | C17 | CL | 120.4° | 120.0° |
| C17 | C18 | CL1 | 120.5° | 120.0° |
| C3 | C2 | S | 110.1° | 109.6° |
| C2 | C3 | C4 | 112.2° | 114.9° |
| C2 | C3 | H5 | 123.9° | 122.6° |
| C2 | S | C5 | 92.6° | 90.9° |
| C3 | C4 | C5 | 112.7° | 114.9° |
| C3 | C4 | H6 | 123.6° | 122.5° |
| C4 | C3 | H5 | 123.9° | 122.5° |
| S | C5 | C4 | 112.5° | 109.6° |
| S | C5 | H7 | 123.8° | 125.2° |
| C5 | C4 | H6 | 123.7° | 122.6° |
| C4 | C5 | H7 | 123.8° | 125.2° |
| H9 | C7 | H8 | 109.5° | 109.7° |
| H17 | C13 | H18 | 109.4° | 109.8° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H20 | C14 | H19 | 109.5° | 109.5° |
| H10 | C9 | H1 | 109.5° | 109.4° |
| H10 | C9 | CL3 | 111.5° | 109.5° |
| H1 | C9 | CL3 | 111.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | C9 | N1 | 175.3° | 180.0° |
| O3 | C8 | N1 | C13 | 38.8° | 180.0° |
| O3 | C8 | N1 | C7 | 147.7° | 0.3° |
| O3 | C8 | C9 | H10 | 157.8° | 120.0° |
| O3 | C8 | C9 | H1 | 79.5° | 120.0° |
| O3 | C8 | C9 | CL3 | 39.1° | 0.0° |
| C9 | C8 | N1 | C13 | 136.4° | 0.0° |
| C9 | C8 | N1 | C7 | 37.1° | 179.7° |
| C8 | C9 | H10 | H1 | 123.8° | 119.9° |
| C8 | C9 | H10 | CL3 | 112.3° | 120.0° |
| C8 | C9 | H1 | CL3 | 112.3° | 120.0° |
| C8 | N1 | C13 | C7 | 174.1° | 179.8° |
| C8 | N1 | C13 | C14 | 161.6° | 128.5° |
| C8 | N1 | C7 | C6 | 110.4° | 128.5° |
| C8 | N1 | C7 | H9 | 9.4° | 8.8° |
| C8 | N1 | C7 | H8 | 129.9° | 111.7° |
| C8 | N1 | C13 | H17 | 78.3° | 111.7° |
| C8 | N1 | C13 | H18 | 41.5° | 8.9° |
| N1 | C8 | C9 | H10 | 27.0° | 60.0° |
| N1 | C8 | C9 | H1 | 95.7° | 60.0° |
| N1 | C8 | C9 | CL3 | 145.6° | 180.0° |
| N1 | C13 | C14 | H17 | 120.1° | 119.7° |
| N1 | C13 | C14 | H18 | 120.1° | 119.6° |
| C13 | N1 | C7 | C6 | 63.7° | 51.2° |
| N1 | C13 | C14 | N3 | 46.1° | 53.9° |
| C13 | N1 | C7 | H9 | 176.5° | 170.9° |
| C13 | N1 | C7 | H8 | 56.0° | 68.5° |
| N1 | C13 | H17 | H18 | 119.7° | 120.5° |
| N1 | C13 | C14 | H20 | 74.3° | 66.1° |
| N1 | C13 | C14 | H19 | 166.4° | 173.8° |
| C7 | N1 | C13 | C14 | 12.5° | 51.2° |
| N1 | C7 | C6 | H9 | 119.7° | 119.7° |
| N1 | C7 | C6 | H8 | 119.7° | 119.8° |
| N1 | C7 | C6 | N3 | 54.8° | 53.8° |
| N1 | C7 | C6 | C | 178.0° | 173.7° |
| N1 | C7 | C6 | H | 61.7° | 66.1° |
| N1 | C7 | H9 | H8 | 120.8° | 120.5° |
| C7 | N1 | C13 | H17 | 107.5° | 68.5° |
| C7 | N1 | C13 | H18 | 132.6° | 170.9° |
| C13 | C14 | N3 | H20 | 120.3° | 120.0° |
| C13 | C14 | N3 | H19 | 120.3° | 119.9° |
| C13 | C14 | N3 | C6 | 54.0° | 63.1° |
| C13 | C14 | N3 | C15 | 121.4° | 172.7° |
| C14 | C13 | H17 | H18 | 119.7° | 120.6° |
| C13 | C14 | H20 | H19 | 119.0° | 120.1° |
| C7 | C6 | N3 | C14 | 2.5° | 63.1° |
| C7 | C6 | N3 | C | 125.7° | 120.0° |
| C7 | C6 | N3 | H | 116.1° | 120.0° |
| C7 | C6 | C | H | 116.3° | 120.2° |
| C7 | C6 | N3 | C15 | 173.0° | 172.7° |
| C7 | C6 | C | O | 75.2° | 119.8° |
| C7 | C6 | C | N | 105.0° | 60.2° |
| C6 | C7 | H9 | H8 | 120.8° | 120.5° |
| C14 | N3 | C6 | C15 | 175.6° | 124.2° |
| C14 | N3 | C6 | C | 123.2° | 176.9° |
| C14 | N3 | C15 | C20 | 3.4° | 109.0° |
| C14 | N3 | C15 | C16 | 178.0° | 70.7° |
| C14 | N3 | C6 | H | 118.6° | 56.9° |
| N3 | C14 | C13 | H17 | 166.1° | 65.8° |
| N3 | C14 | C13 | H18 | 74.1° | 173.5° |
| N3 | C14 | H20 | H19 | 119.0° | 120.0° |
| N3 | C6 | C | H | 118.6° | 120.0° |
| N3 | C6 | C | O | 159.8° | 0.0° |
| N3 | C6 | C | N | 20.0° | 180.0° |
| C6 | N3 | C15 | C20 | 178.5° | 126.7° |
| C6 | N3 | C15 | C16 | 2.9° | 53.7° |
| N3 | C6 | C7 | H9 | 174.6° | 173.5° |
| N3 | C6 | C7 | H8 | 64.9° | 65.9° |
| C6 | N3 | C14 | H20 | 66.4° | 56.9° |
| C6 | N3 | C14 | H19 | 174.3° | 176.9° |
| C | C6 | N3 | C15 | 61.3° | 52.8° |
| C6 | C | O | N | 179.8° | 180.0° |
| C6 | C | N | C1 | 155.1° | 180.0° |
| C | C6 | C7 | H9 | 58.3° | 66.6° |
| C | C6 | C7 | H8 | 62.2° | 54.0° |
| C6 | C | N | H2 | 24.9° | 0.0° |
| N3 | C15 | C20 | C16 | 178.6° | 179.7° |
| N3 | C15 | C20 | C19 | 178.7° | 180.0° |
| N3 | C15 | C16 | C17 | 177.7° | 180.0° |
| C15 | N3 | C6 | H | 57.0° | 67.3° |
| N3 | C15 | C20 | H23 | 1.3° | 0.0° |
| C15 | N3 | C14 | H20 | 118.3° | 67.3° |
| C15 | N3 | C14 | H19 | 1.1° | 52.8° |
| N3 | C15 | C16 | H21 | 2.3° | 0.0° |
| O | C | N | C1 | 25.1° | 0.0° |
| O | C | C6 | H | 41.2° | 120.0° |
| O | C | N | H2 | 154.9° | 180.0° |
| C | N | C1 | H2 | 180.0° | 180.0° |
| C | N | C1 | C2 | 115.1° | 180.0° |
| N | C | C6 | H | 138.7° | 60.0° |
| C | N | C1 | H4 | 5.9° | 60.0° |
| C | N | C1 | H3 | 123.8° | 60.0° |
| C15 | C20 | C19 | H23 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 1.0° | 0.3° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C15 | C16 | H21 | 179.0° | 179.7° |
| C15 | C20 | C19 | H22 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.3° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.0° | 0.1° |
| C15 | C16 | C17 | CL | 175.4° | 179.7° |
| C16 | C15 | C20 | H23 | 180.0° | 179.7° |
| C20 | C19 | C18 | H22 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 1.1° | 0.4° |
| C20 | C19 | C18 | CL1 | 176.2° | 179.7° |
| N | C1 | C2 | H4 | 121.1° | 120.0° |
| N | C1 | C2 | H3 | 121.1° | 120.0° |
| N | C1 | C2 | C3 | 130.5° | 90.0° |
| N | C1 | C2 | S | 53.0° | 89.7° |
| N | C1 | H4 | H3 | 116.7° | 120.0° |
| C16 | C17 | C18 | C19 | 2.1° | 0.4° |
| C16 | C17 | C18 | CL | 177.4° | 179.6° |
| C16 | C17 | C18 | CL1 | 175.2° | 179.7° |
| C19 | C18 | C17 | CL1 | 177.3° | 179.9° |
| C19 | C18 | C17 | CL | 175.3° | 180.0° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C1 | C2 | C3 | S | 176.8° | 179.8° |
| C1 | C2 | C3 | C4 | 176.3° | 180.0° |
| C1 | C2 | S | C5 | 176.6° | 179.9° |
| C2 | C1 | N | H2 | 64.9° | 0.0° |
| C2 | C1 | H4 | H3 | 116.7° | 120.0° |
| C1 | C2 | C3 | H5 | 3.7° | 0.2° |
| C18 | C17 | C16 | H21 | 178.0° | 180.0° |
| C17 | C18 | C19 | H22 | 178.9° | 179.6° |
| CL | C17 | C18 | CL1 | 7.4° | 0.1° |
| CL | C17 | C16 | H21 | 4.6° | 0.3° |
| CL1 | C18 | C19 | H22 | 3.8° | 0.3° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C3 | C2 | S | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H6 | 179.7° | 179.7° |
| C3 | C2 | C1 | H4 | 108.5° | 30.0° |
| C3 | C2 | C1 | H3 | 9.4° | 150.0° |
| S | C2 | C3 | C4 | 0.5° | 0.2° |
| C2 | S | C5 | C4 | 0.3° | 0.4° |
| C2 | S | C5 | H7 | 179.8° | 179.7° |
| S | C2 | C1 | H4 | 68.0° | 150.2° |
| S | C2 | C1 | H3 | 174.1° | 30.2° |
| S | C2 | C3 | H5 | 179.5° | 179.9° |
| C3 | C4 | C5 | S | 0.0° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| S | C5 | C4 | H7 | 180.0° | 179.9° |
| S | C5 | C4 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 179.7° | 179.8° |
| H6 | C4 | C5 | H7 | 0.0° | 0.1° |
| H6 | C4 | C3 | H5 | 0.3° | 0.1° |
| H | C6 | C7 | H9 | 58.1° | 53.6° |
| H | C6 | C7 | H8 | 178.6° | 174.2° |
| H17 | C13 | C14 | H20 | 45.8° | 174.2° |
| H17 | C13 | C14 | H19 | 73.5° | 54.1° |
| H18 | C13 | C14 | H20 | 165.6° | 53.5° |
| H18 | C13 | C14 | H19 | 46.3° | 66.6° |
| H23 | C20 | C19 | H22 | 0.0° | 0.0° |
| H2 | N | C1 | H4 | 174.1° | 120.0° |
| H2 | N | C1 | H3 | 56.2° | 120.0° |
| H10 | C9 | H1 | CL3 | 123.9° | 120.0° |
