OIK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | C | sing | 1.47Å | 1.50Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| C18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N2 | C12 | 117.5° | 123.7° |
| N2 | C13 | C14 | 124.2° | 120.9° |
| N2 | C13 | H7 | 117.9° | 119.5° |
| N2 | C12 | C11 | 124.6° | 121.4° |
| N2 | C12 | H12 | 117.7° | 119.4° |
| C13 | C14 | C15 | 123.2° | 122.1° |
| C13 | C14 | C19 | 117.7° | 118.7° |
| C14 | C13 | H7 | 117.9° | 119.6° |
| C12 | C11 | C19 | 118.2° | 117.6° |
| C12 | C11 | C | 119.8° | 121.2° |
| C11 | C12 | H12 | 117.7° | 119.3° |
| C15 | C14 | C19 | 119.1° | 119.2° |
| C14 | C15 | C16 | 120.4° | 119.5° |
| C14 | C15 | H8 | 119.8° | 120.3° |
| C14 | C19 | C11 | 117.7° | 117.7° |
| C14 | C19 | C18 | 118.1° | 119.8° |
| C15 | C16 | C17 | 120.8° | 121.1° |
| C16 | C15 | H8 | 119.8° | 120.2° |
| C15 | C16 | H11 | 119.6° | 119.5° |
| C19 | C11 | C | 120.9° | 121.2° |
| C11 | C19 | C18 | 124.2° | 122.4° |
| C11 | C | O | 119.7° | 120.0° |
| C11 | C | N | 117.9° | 120.0° |
| C19 | C18 | C17 | 120.9° | 119.5° |
| C19 | C18 | H10 | 119.5° | 120.3° |
| C16 | C17 | C18 | 120.7° | 120.9° |
| C16 | C17 | H9 | 119.7° | 119.5° |
| C17 | C16 | H11 | 119.6° | 119.4° |
| O | C | N | 122.4° | 120.0° |
| C | N | C4 | 123.7° | 120.9° |
| C | N | C1 | 123.0° | 120.9° |
| C18 | C17 | H9 | 119.7° | 119.6° |
| C17 | C18 | H10 | 119.5° | 120.3° |
| C4 | N | C1 | 113.3° | 118.2° |
| N | C4 | C3 | 110.1° | 108.5° |
| N | C4 | H1 | 109.3° | 109.6° |
| N | C4 | H2 | 109.3° | 109.8° |
| N | C1 | C2 | 110.3° | 108.6° |
| N | C1 | H17 | 109.3° | 109.6° |
| N | C1 | H18 | 109.3° | 109.6° |
| C4 | C3 | N1 | 110.7° | 109.3° |
| C3 | C4 | H1 | 109.3° | 109.6° |
| C3 | C4 | H2 | 109.3° | 109.6° |
| C4 | C3 | H13 | 109.1° | 109.5° |
| C4 | C3 | H14 | 109.2° | 109.5° |
| C3 | N1 | C2 | 112.5° | 111.3° |
| C3 | N1 | C5 | 118.9° | 111.0° |
| N1 | C3 | H13 | 109.1° | 109.5° |
| N1 | C3 | H14 | 109.1° | 109.5° |
| C9 | C10 | C5 | 120.1° | 119.9° |
| C10 | C9 | C8 | 120.5° | 120.1° |
| C9 | C10 | H6 | 120.0° | 120.1° |
| C10 | C9 | H19 | 119.7° | 119.9° |
| C10 | C5 | N1 | 120.8° | 120.1° |
| C10 | C5 | C6 | 118.8° | 119.9° |
| C5 | C10 | H6 | 120.0° | 120.0° |
| C1 | C2 | N1 | 111.5° | 109.3° |
| C1 | C2 | H15 | 108.9° | 109.5° |
| C1 | C2 | H16 | 109.0° | 109.5° |
| C2 | C1 | H17 | 109.3° | 109.7° |
| C2 | C1 | H18 | 109.3° | 109.7° |
| C2 | N1 | C5 | 116.9° | 111.0° |
| N1 | C2 | H15 | 109.0° | 109.5° |
| N1 | C2 | H16 | 109.0° | 109.5° |
| N1 | C5 | C6 | 120.4° | 120.1° |
| C9 | C8 | C7 | 119.9° | 120.2° |
| C9 | C8 | H5 | 120.0° | 119.9° |
| C8 | C9 | H19 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.0° |
| C8 | C7 | H4 | 119.8° | 120.0° |
| C7 | C8 | H5 | 120.0° | 119.9° |
| C7 | C6 | H3 | 119.9° | 120.0° |
| C6 | C7 | H4 | 119.8° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C13 | C14 | H7 | 180.0° | 179.8° |
| C13 | N2 | C12 | C11 | 1.3° | 0.0° |
| N2 | C13 | C14 | C15 | 179.4° | 179.7° |
| N2 | C13 | C14 | C19 | 0.1° | 0.2° |
| C13 | N2 | C12 | H12 | 178.7° | 180.0° |
| C12 | N2 | C13 | C14 | 1.0° | 0.0° |
| N2 | C12 | C11 | H12 | 180.0° | 180.0° |
| N2 | C12 | C11 | C19 | 0.8° | 0.3° |
| N2 | C12 | C11 | C | 168.7° | 179.7° |
| C12 | N2 | C13 | H7 | 179.0° | 179.7° |
| C13 | C14 | C15 | C19 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C19 | C11 | 0.5° | 0.5° |
| C13 | C14 | C19 | C18 | 179.2° | 179.6° |
| C13 | C14 | C15 | H8 | 0.2° | 0.0° |
| C12 | C11 | C19 | C14 | 0.2° | 0.5° |
| C12 | C11 | C19 | C | 167.8° | 179.5° |
| C12 | C11 | C19 | C18 | 179.4° | 179.5° |
| C12 | C11 | C | O | 80.1° | 127.5° |
| C12 | C11 | C | N | 102.5° | 52.6° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C19 | C11 | 180.0° | 179.4° |
| C15 | C14 | C19 | C18 | 0.3° | 0.5° |
| C14 | C15 | C16 | C17 | 0.6° | 1.0° |
| C15 | C14 | C13 | H7 | 0.6° | 0.1° |
| C14 | C15 | C16 | H11 | 179.4° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C19 | C11 | C18 | 179.6° | 179.9° |
| C14 | C19 | C11 | C | 167.7° | 180.0° |
| C14 | C19 | C18 | C17 | 0.8° | 0.1° |
| C19 | C14 | C13 | H7 | 179.9° | 180.0° |
| C19 | C14 | C15 | H8 | 179.7° | 180.0° |
| C14 | C19 | C18 | H10 | 179.2° | 179.9° |
| C15 | C16 | C17 | H11 | 180.0° | 179.0° |
| C15 | C16 | C17 | C18 | 0.1° | 1.6° |
| C15 | C16 | C17 | H9 | 179.9° | 179.5° |
| C19 | C11 | C | O | 87.5° | 53.1° |
| C19 | C11 | C | N | 89.8° | 126.9° |
| C11 | C19 | C18 | C17 | 179.6° | 180.0° |
| C11 | C19 | C18 | H10 | 0.4° | 0.2° |
| C19 | C11 | C12 | H12 | 179.2° | 179.7° |
| C | C11 | C19 | C18 | 12.7° | 0.1° |
| C11 | C | O | N | 177.2° | 180.0° |
| C11 | C | N | C4 | 4.1° | 175.9° |
| C11 | C | N | C1 | 173.4° | 4.1° |
| C | C11 | C12 | H12 | 11.3° | 0.2° |
| C19 | C18 | C17 | C16 | 0.6° | 1.1° |
| C19 | C18 | C17 | H10 | 180.0° | 179.8° |
| C19 | C18 | C17 | H9 | 179.4° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 178.9° |
| C17 | C16 | C15 | H8 | 179.4° | 179.0° |
| C16 | C17 | C18 | H10 | 179.4° | 179.0° |
| O | C | N | C4 | 178.6° | 4.1° |
| O | C | N | C1 | 3.9° | 176.0° |
| C | N | C4 | C1 | 177.7° | 180.0° |
| C | N | C4 | C3 | 126.1° | 128.8° |
| C | N | C1 | C2 | 127.6° | 128.8° |
| C | N | C4 | H1 | 6.0° | 9.1° |
| C | N | C4 | H2 | 113.8° | 111.4° |
| C | N | C1 | H17 | 112.3° | 111.4° |
| C | N | C1 | H18 | 7.4° | 9.1° |
| C18 | C17 | C16 | H11 | 179.9° | 179.4° |
| N | C4 | C3 | H1 | 120.1° | 119.7° |
| N | C4 | C3 | H2 | 120.1° | 119.9° |
| N | C4 | C3 | N1 | 55.4° | 53.8° |
| C4 | N | C1 | C2 | 54.8° | 51.2° |
| N | C4 | H1 | H2 | 119.7° | 120.6° |
| N | C4 | C3 | H13 | 64.8° | 173.7° |
| N | C4 | C3 | H14 | 175.6° | 66.1° |
| C4 | N | C1 | H17 | 65.4° | 68.6° |
| C4 | N | C1 | H18 | 174.9° | 170.9° |
| C1 | N | C4 | C3 | 56.3° | 51.1° |
| N | C1 | C2 | H17 | 120.1° | 119.7° |
| N | C1 | C2 | H18 | 120.1° | 119.7° |
| N | C1 | C2 | N1 | 52.8° | 53.8° |
| C1 | N | C4 | H1 | 176.4° | 170.9° |
| C1 | N | C4 | H2 | 63.9° | 68.6° |
| N | C1 | C2 | H15 | 173.1° | 66.2° |
| N | C1 | C2 | H16 | 67.5° | 173.8° |
| N | C1 | H17 | H18 | 119.7° | 120.4° |
| C4 | C3 | N1 | H13 | 120.2° | 120.0° |
| C4 | C3 | N1 | H14 | 120.2° | 120.0° |
| C4 | C3 | N1 | C2 | 55.8° | 63.1° |
| C4 | C3 | N1 | C5 | 162.1° | 172.8° |
| C3 | C4 | H1 | H2 | 119.7° | 120.4° |
| C4 | C3 | H13 | H14 | 119.4° | 120.1° |
| C3 | N1 | C5 | C10 | 9.6° | 0.3° |
| C3 | N1 | C2 | C1 | 54.6° | 63.1° |
| C3 | N1 | C2 | C5 | 142.9° | 124.1° |
| C3 | N1 | C5 | C6 | 168.7° | 180.0° |
| N1 | C3 | C4 | H1 | 175.5° | 173.5° |
| N1 | C3 | C4 | H2 | 64.7° | 66.1° |
| N1 | C3 | H13 | H14 | 119.4° | 120.0° |
| C3 | N1 | C2 | H15 | 174.9° | 56.9° |
| C3 | N1 | C2 | H16 | 65.7° | 176.9° |
| C9 | C10 | C5 | H6 | 180.0° | 179.4° |
| C9 | C10 | C5 | N1 | 176.5° | 179.7° |
| C10 | C9 | C8 | H19 | 180.0° | 179.5° |
| C9 | C10 | C5 | C6 | 1.9° | 0.5° |
| C10 | C9 | C8 | C7 | 0.6° | 0.2° |
| C10 | C9 | C8 | H5 | 179.4° | 179.8° |
| C10 | C5 | N1 | C2 | 130.9° | 124.0° |
| C10 | C5 | N1 | C6 | 178.3° | 179.8° |
| C5 | C10 | C9 | C8 | 0.8° | 0.5° |
| C10 | C5 | C6 | C7 | 1.5° | 0.2° |
| C10 | C5 | C6 | H3 | 178.5° | 179.8° |
| C5 | C10 | C9 | H19 | 179.2° | 180.0° |
| C1 | C2 | N1 | H15 | 120.3° | 119.9° |
| C1 | C2 | N1 | H16 | 120.3° | 120.0° |
| C1 | C2 | N1 | C5 | 162.5° | 172.8° |
| C1 | C2 | H15 | H16 | 119.1° | 120.1° |
| C2 | C1 | H17 | H18 | 119.6° | 120.5° |
| C2 | N1 | C5 | C6 | 50.8° | 55.7° |
| C2 | N1 | C3 | H13 | 64.4° | 176.9° |
| C2 | N1 | C3 | H14 | 176.0° | 56.9° |
| N1 | C2 | H15 | H16 | 119.1° | 120.1° |
| N1 | C2 | C1 | H17 | 67.3° | 65.9° |
| N1 | C2 | C1 | H18 | 173.0° | 173.6° |
| N1 | C5 | C6 | C7 | 176.9° | 180.0° |
| N1 | C5 | C6 | H3 | 3.1° | 0.0° |
| N1 | C5 | C10 | H6 | 3.5° | 0.3° |
| C5 | N1 | C3 | H13 | 77.7° | 52.8° |
| C5 | N1 | C3 | H14 | 41.9° | 67.3° |
| C5 | N1 | C2 | H15 | 42.2° | 67.3° |
| C5 | N1 | C2 | H16 | 77.2° | 52.8° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C9 | C8 | C7 | H4 | 179.0° | 180.0° |
| C8 | C9 | C10 | H6 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C5 | C10 | H6 | 178.1° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H19 | 179.4° | 179.8° |
| C6 | C7 | C8 | H5 | 179.0° | 179.9° |
| H1 | C4 | C3 | H13 | 55.3° | 66.5° |
| H1 | C4 | C3 | H14 | 64.3° | 53.6° |
| H2 | C4 | C3 | H13 | 175.1° | 53.9° |
| H2 | C4 | C3 | H14 | 55.5° | 174.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 1.0° | 0.0° |
| H5 | C8 | C9 | H19 | 0.6° | 0.3° |
| H6 | C10 | C9 | H19 | 0.9° | 0.5° |
| H8 | C15 | C16 | H11 | 0.6° | 0.0° |
| H9 | C17 | C18 | H10 | 0.6° | 0.1° |
| H9 | C17 | C16 | H11 | 0.1° | 0.5° |
| H15 | C2 | C1 | H17 | 53.0° | 174.1° |
| H15 | C2 | C1 | H18 | 66.7° | 53.6° |
| H16 | C2 | C1 | H17 | 172.4° | 54.1° |
| H16 | C2 | C1 | H18 | 52.6° | 66.4° |
