OZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.43Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| O | C10 | doub | 1.21Å | 1.22Å | |
| N | C10 | sing | 1.33Å | 1.37Å | |
| N | C9 | sing | 1.46Å | 1.48Å | |
| C18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C6 | sing | 1.50Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N1 | C12 | 117.5° | 122.8° |
| N1 | C13 | C14 | 124.2° | 120.2° |
| N1 | C13 | H8 | 117.9° | 119.9° |
| N1 | C12 | C11 | 125.1° | 121.7° |
| N1 | C12 | H17 | 117.5° | 119.1° |
| C13 | C14 | C15 | 123.1° | 122.0° |
| C13 | C14 | C19 | 117.8° | 118.7° |
| C14 | C13 | H8 | 117.9° | 119.9° |
| C12 | C11 | C19 | 117.6° | 118.4° |
| C12 | C11 | N | 121.4° | 120.8° |
| C11 | C12 | H17 | 117.4° | 119.2° |
| C15 | C14 | C19 | 119.1° | 119.3° |
| C14 | C15 | C16 | 120.6° | 119.5° |
| C14 | C15 | H9 | 119.7° | 120.3° |
| C14 | C19 | C11 | 117.8° | 118.2° |
| C14 | C19 | C18 | 117.9° | 119.6° |
| C15 | C16 | C17 | 120.6° | 121.0° |
| C16 | C15 | H9 | 119.7° | 120.2° |
| C15 | C16 | H16 | 119.7° | 119.5° |
| C19 | C11 | N | 121.0° | 120.8° |
| C11 | C19 | C18 | 124.3° | 122.2° |
| C11 | N | C10 | 119.5° | 117.9° |
| C11 | N | C9 | 113.3° | 118.0° |
| C19 | C18 | C17 | 121.0° | 119.5° |
| C19 | C18 | H15 | 119.5° | 120.3° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H10 | 119.6° | 119.5° |
| C17 | C16 | H16 | 119.7° | 119.5° |
| O | C10 | N | 121.8° | 118.3° |
| O | C10 | C6 | 120.6° | 118.2° |
| C10 | N | C9 | 125.9° | 124.1° |
| N | C10 | C6 | 117.6° | 123.5° |
| N | C9 | C8 | 112.1° | 110.5° |
| N | C9 | H13 | 108.8° | 109.3° |
| N | C9 | H14 | 108.8° | 109.3° |
| C18 | C17 | H10 | 119.7° | 119.5° |
| C17 | C18 | H15 | 119.5° | 120.2° |
| C10 | C6 | C3 | 110.4° | 109.4° |
| C10 | C6 | C7 | 116.6° | 109.9° |
| C10 | C6 | H3 | 105.5° | 109.4° |
| C9 | C8 | C7 | 110.3° | 108.7° |
| C9 | C8 | H6 | 109.3° | 109.6° |
| C9 | C8 | H7 | 109.3° | 109.7° |
| C8 | C9 | H13 | 108.8° | 109.3° |
| C8 | C9 | H14 | 108.8° | 109.3° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C4 | C5 | C | 119.0° | 120.0° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C4 | C5 | H2 | 120.5° | 120.0° |
| C4 | C3 | C6 | 120.8° | 119.9° |
| C4 | C3 | C2 | 118.6° | 120.0° |
| C3 | C4 | H1 | 119.5° | 120.0° |
| C5 | C | CL | 119.3° | 120.0° |
| C5 | C | C1 | 121.2° | 120.0° |
| C | C5 | H2 | 120.5° | 120.0° |
| C8 | C7 | C6 | 111.1° | 108.4° |
| C8 | C7 | H4 | 109.1° | 109.7° |
| C8 | C7 | H5 | 109.1° | 109.7° |
| C7 | C8 | H6 | 109.3° | 109.6° |
| C7 | C8 | H7 | 109.3° | 109.6° |
| C3 | C6 | C7 | 112.5° | 109.4° |
| C6 | C3 | C2 | 120.6° | 120.0° |
| C3 | C6 | H3 | 105.5° | 109.4° |
| C7 | C6 | H3 | 105.3° | 109.4° |
| C6 | C7 | H4 | 109.1° | 109.7° |
| C6 | C7 | H5 | 109.1° | 109.7° |
| C3 | C2 | C1 | 121.0° | 120.1° |
| C3 | C2 | H11 | 119.5° | 120.0° |
| CL | C | C1 | 119.3° | 120.0° |
| C | C1 | C2 | 119.0° | 120.0° |
| C | C1 | H12 | 120.5° | 120.0° |
| C1 | C2 | H11 | 119.5° | 120.0° |
| C2 | C1 | H12 | 120.5° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.7° |
| H6 | C8 | H7 | 109.5° | 109.6° |
| H13 | C9 | H14 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | N1 | C12 | C11 | 0.8° | 0.1° |
| N1 | C13 | C14 | C15 | 179.1° | 179.9° |
| N1 | C13 | C14 | C19 | 0.3° | 0.0° |
| C13 | N1 | C12 | H17 | 179.2° | 180.0° |
| C12 | N1 | C13 | C14 | 0.7° | 0.0° |
| N1 | C12 | C11 | H17 | 180.0° | 179.9° |
| N1 | C12 | C11 | C19 | 0.1° | 0.1° |
| N1 | C12 | C11 | N | 179.8° | 180.0° |
| C12 | N1 | C13 | H8 | 179.3° | 180.0° |
| C13 | C14 | C15 | C19 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 178.5° | 180.0° |
| C13 | C14 | C19 | C11 | 1.2° | 0.0° |
| C13 | C14 | C19 | C18 | 177.9° | 180.0° |
| C13 | C14 | C15 | H9 | 1.5° | 0.0° |
| C12 | C11 | C19 | C14 | 1.1° | 0.1° |
| C12 | C11 | C19 | N | 179.6° | 179.9° |
| C12 | C11 | C19 | C18 | 177.9° | 180.0° |
| C12 | C11 | N | C10 | 91.4° | 89.9° |
| C12 | C11 | N | C9 | 100.8° | 90.1° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | C19 | C11 | 179.9° | 179.9° |
| C15 | C14 | C19 | C18 | 1.0° | 0.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | C13 | H8 | 0.9° | 0.1° |
| C14 | C15 | C16 | H16 | 179.4° | 179.9° |
| C19 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C19 | C11 | C18 | 179.0° | 179.9° |
| C14 | C19 | C11 | N | 179.3° | 180.0° |
| C14 | C19 | C18 | C17 | 0.9° | 0.1° |
| C19 | C14 | C13 | H8 | 179.7° | 180.0° |
| C19 | C14 | C15 | H9 | 179.7° | 180.0° |
| C14 | C19 | C18 | H15 | 179.1° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C15 | C16 | C17 | H10 | 179.3° | 180.0° |
| C19 | C11 | N | C10 | 88.2° | 90.0° |
| C19 | C11 | N | C9 | 79.6° | 90.0° |
| C11 | C19 | C18 | C17 | 179.9° | 180.0° |
| C11 | C19 | C18 | H15 | 0.1° | 0.1° |
| C19 | C11 | C12 | H17 | 179.9° | 180.0° |
| N | C11 | C19 | C18 | 1.8° | 0.1° |
| C11 | N | C10 | O | 21.8° | 2.2° |
| C11 | N | C10 | C9 | 166.1° | 180.0° |
| C11 | N | C10 | C6 | 156.0° | 177.8° |
| C11 | N | C9 | C8 | 177.3° | 161.0° |
| C11 | N | C9 | H13 | 62.3° | 78.8° |
| C11 | N | C9 | H14 | 56.9° | 40.6° |
| N | C11 | C12 | H17 | 0.3° | 0.1° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | H10 | 179.9° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | H9 | 179.4° | 180.0° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| O | C10 | N | C6 | 177.7° | 180.0° |
| O | C10 | N | C9 | 172.1° | 177.8° |
| O | C10 | C6 | C3 | 51.5° | 42.3° |
| O | C10 | C6 | C7 | 178.5° | 162.4° |
| O | C10 | C6 | H3 | 62.1° | 77.5° |
| C10 | N | C9 | C8 | 15.8° | 19.0° |
| N | C10 | C6 | C3 | 130.7° | 137.7° |
| N | C10 | C6 | C7 | 0.8° | 17.6° |
| N | C10 | C6 | H3 | 115.7° | 102.5° |
| C10 | N | C9 | H13 | 104.6° | 101.2° |
| C10 | N | C9 | H14 | 136.2° | 139.4° |
| C9 | N | C10 | C6 | 10.2° | 2.2° |
| N | C9 | C8 | H13 | 120.4° | 120.3° |
| N | C9 | C8 | H14 | 120.4° | 120.3° |
| N | C9 | C8 | C7 | 49.8° | 50.7° |
| N | C9 | C8 | H6 | 169.9° | 170.6° |
| N | C9 | C8 | H7 | 70.3° | 69.1° |
| N | C9 | H13 | H14 | 118.8° | 119.5° |
| C18 | C17 | C16 | H16 | 179.3° | 180.0° |
| C10 | C6 | C3 | C4 | 47.8° | 119.6° |
| C10 | C6 | C7 | C8 | 33.1° | 48.9° |
| C10 | C6 | C3 | C7 | 132.1° | 120.4° |
| C10 | C6 | C3 | H3 | 113.6° | 119.8° |
| C10 | C6 | C7 | H3 | 116.6° | 120.1° |
| C10 | C6 | C3 | C2 | 135.0° | 60.4° |
| C10 | C6 | C7 | H4 | 87.1° | 70.8° |
| C10 | C6 | C7 | H5 | 153.4° | 168.7° |
| C9 | C8 | C7 | H6 | 120.1° | 119.8° |
| C9 | C8 | C7 | H7 | 120.1° | 119.9° |
| C9 | C8 | C7 | C6 | 58.4° | 67.5° |
| C9 | C8 | C7 | H4 | 61.9° | 52.2° |
| C9 | C8 | C7 | H5 | 178.6° | 172.7° |
| C9 | C8 | H6 | H7 | 119.7° | 120.4° |
| C8 | C9 | H13 | H14 | 118.8° | 119.5° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C6 | 175.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.3° | 0.1° |
| C4 | C5 | C | CL | 172.7° | 180.0° |
| C4 | C5 | C | C1 | 2.4° | 0.0° |
| C3 | C4 | C5 | C | 0.2° | 0.0° |
| C4 | C3 | C6 | C2 | 177.3° | 179.9° |
| C4 | C3 | C6 | C7 | 84.4° | 120.0° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C4 | C3 | C6 | H3 | 161.4° | 0.2° |
| C4 | C3 | C2 | H11 | 178.2° | 180.0° |
| C5 | C | CL | C1 | 175.2° | 180.0° |
| C5 | C | C1 | C2 | 2.9° | 0.0° |
| C | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C | C1 | H12 | 177.1° | 180.0° |
| C8 | C7 | C6 | C3 | 95.9° | 169.0° |
| C8 | C7 | C6 | H4 | 120.2° | 119.7° |
| C8 | C7 | C6 | H5 | 120.3° | 119.8° |
| C8 | C7 | C6 | H3 | 149.7° | 71.2° |
| C8 | C7 | H4 | H5 | 119.3° | 120.6° |
| C7 | C8 | H6 | H7 | 119.6° | 120.3° |
| C7 | C8 | C9 | H13 | 70.5° | 69.5° |
| C7 | C8 | C9 | H14 | 170.2° | 171.1° |
| C3 | C6 | C7 | H3 | 114.4° | 119.8° |
| C6 | C3 | C2 | C1 | 175.5° | 180.0° |
| C6 | C3 | C4 | H1 | 5.0° | 0.3° |
| C3 | C6 | C7 | H4 | 143.9° | 49.3° |
| C3 | C6 | C7 | H5 | 24.4° | 71.2° |
| C6 | C3 | C2 | H11 | 4.5° | 0.0° |
| C7 | C6 | C3 | C2 | 92.9° | 60.0° |
| C6 | C7 | H4 | H5 | 119.2° | 120.5° |
| C6 | C7 | C8 | H6 | 178.5° | 172.7° |
| C6 | C7 | C8 | H7 | 61.7° | 52.4° |
| C3 | C2 | C1 | C | 0.7° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 177.7° | 179.7° |
| C2 | C3 | C6 | H3 | 21.4° | 179.8° |
| C3 | C2 | C1 | H12 | 179.3° | 180.0° |
| CL | C | C1 | C2 | 172.2° | 180.0° |
| CL | C | C5 | H2 | 7.2° | 0.0° |
| CL | C | C1 | H12 | 7.8° | 0.0° |
| C | C1 | C2 | H12 | 180.0° | 180.0° |
| C1 | C | C5 | H2 | 177.6° | 180.0° |
| C | C1 | C2 | H11 | 179.3° | 180.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.3° |
| H3 | C6 | C7 | H4 | 29.5° | 169.1° |
| H3 | C6 | C7 | H5 | 90.0° | 48.6° |
| H4 | C7 | C8 | H6 | 58.2° | 67.6° |
| H4 | C7 | C8 | H7 | 178.0° | 172.1° |
| H5 | C7 | C8 | H6 | 61.3° | 52.9° |
| H5 | C7 | C8 | H7 | 58.5° | 67.4° |
| H6 | C8 | C9 | H13 | 49.6° | 50.3° |
| H6 | C8 | C9 | H14 | 69.7° | 69.1° |
| H7 | C8 | C9 | H13 | 169.4° | 170.7° |
| H7 | C8 | C9 | H14 | 50.1° | 51.2° |
| H9 | C15 | C16 | H16 | 0.6° | 0.1° |
| H10 | C17 | C18 | H15 | 0.1° | 0.1° |
| H10 | C17 | C16 | H16 | 0.6° | 0.1° |
| H11 | C2 | C1 | H12 | 0.7° | 0.0° |
