OIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C7 | 117.6° | 122.8° |
| N2 | C8 | C9 | 124.1° | 120.2° |
| N2 | C8 | H5 | 117.9° | 119.9° |
| N2 | C7 | C6 | 124.9° | 121.6° |
| N2 | C7 | H4 | 117.6° | 119.2° |
| C8 | C9 | C10 | 123.0° | 122.0° |
| C8 | C9 | C14 | 117.7° | 118.7° |
| C9 | C8 | H5 | 118.0° | 119.9° |
| C7 | C6 | C14 | 117.7° | 118.5° |
| C7 | C6 | N1 | 123.7° | 120.7° |
| C6 | C7 | H4 | 117.5° | 119.2° |
| C10 | C9 | C14 | 119.2° | 119.3° |
| C9 | C10 | C11 | 120.5° | 119.5° |
| C9 | C10 | H6 | 119.7° | 120.3° |
| C9 | C14 | C6 | 118.0° | 118.2° |
| C9 | C14 | C13 | 118.1° | 119.6° |
| C10 | C11 | C12 | 120.7° | 121.1° |
| C11 | C10 | H6 | 119.7° | 120.2° |
| C10 | C11 | H12 | 119.6° | 119.5° |
| C14 | C6 | N1 | 118.4° | 120.8° |
| C6 | C14 | C13 | 123.8° | 122.2° |
| C6 | N1 | C5 | 126.5° | 120.0° |
| C6 | N1 | H1 | 116.8° | 120.0° |
| C14 | C13 | C12 | 120.8° | 119.5° |
| C14 | C13 | H7 | 119.6° | 120.3° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H11 | 119.7° | 119.5° |
| C12 | C11 | H12 | 119.7° | 119.4° |
| N1 | C5 | O | 122.9° | 120.0° |
| N1 | C5 | C4 | 114.8° | 120.0° |
| C5 | N1 | H1 | 116.7° | 120.0° |
| O | C5 | C4 | 122.2° | 120.0° |
| CL | C | C15 | 118.9° | 120.8° |
| CL | C | C1 | 119.6° | 120.8° |
| C5 | C4 | C3 | 111.0° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.4° |
| C5 | C4 | H3 | 109.1° | 109.5° |
| C12 | C13 | H7 | 119.6° | 120.2° |
| C13 | C12 | H11 | 119.7° | 119.5° |
| C | C15 | C3 | 117.3° | 119.2° |
| C15 | C | C1 | 121.4° | 118.4° |
| C | C15 | H8 | 121.4° | 120.4° |
| C15 | C3 | C4 | 120.4° | 119.6° |
| C15 | C3 | N | 123.0° | 120.8° |
| C3 | C15 | H8 | 121.3° | 120.4° |
| C | C1 | C2 | 116.9° | 119.2° |
| C | C1 | H10 | 121.6° | 120.4° |
| C4 | C3 | N | 116.0° | 119.6° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C3 | C4 | H3 | 109.1° | 109.5° |
| C3 | N | C2 | 117.5° | 121.7° |
| C1 | C2 | N | 123.8° | 120.8° |
| C1 | C2 | H9 | 118.1° | 119.6° |
| C2 | C1 | H10 | 121.6° | 120.5° |
| N | C2 | H9 | 118.1° | 119.6° |
| H2 | C4 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | N2 | C7 | C6 | 0.1° | 0.4° |
| N2 | C8 | C9 | C10 | 176.2° | 180.0° |
| N2 | C8 | C9 | C14 | 0.3° | 0.4° |
| C8 | N2 | C7 | H4 | 179.9° | 179.5° |
| C7 | N2 | C8 | C9 | 0.2° | 0.7° |
| N2 | C7 | C6 | H4 | 180.0° | 179.9° |
| N2 | C7 | C6 | C14 | 0.3° | 0.1° |
| N2 | C7 | C6 | N1 | 175.1° | 179.8° |
| C7 | N2 | C8 | H5 | 179.8° | 179.3° |
| C8 | C9 | C10 | C14 | 176.4° | 179.5° |
| C8 | C9 | C10 | C11 | 176.3° | 180.0° |
| C8 | C9 | C14 | C6 | 0.1° | 0.1° |
| C8 | C9 | C14 | C13 | 176.4° | 180.0° |
| C8 | C9 | C10 | H6 | 3.7° | 0.0° |
| C7 | C6 | C14 | C9 | 0.2° | 0.3° |
| C7 | C6 | C14 | N1 | 175.1° | 179.7° |
| C7 | C6 | C14 | C13 | 175.9° | 179.7° |
| C7 | C6 | N1 | C5 | 73.8° | 34.7° |
| C7 | C6 | N1 | H1 | 106.2° | 145.2° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C14 | C6 | 176.5° | 179.5° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | H5 | 3.8° | 0.0° |
| C9 | C10 | C11 | H12 | 179.7° | 180.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C14 | C6 | C13 | 176.1° | 180.0° |
| C9 | C14 | C6 | N1 | 175.3° | 180.0° |
| C9 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C9 | C8 | H5 | 179.7° | 179.5° |
| C14 | C9 | C10 | H6 | 179.9° | 179.6° |
| C9 | C14 | C13 | H7 | 180.0° | 179.5° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.4° |
| C10 | C11 | C12 | H11 | 179.5° | 179.5° |
| C14 | C6 | N1 | C5 | 101.0° | 145.7° |
| C6 | C14 | C13 | C12 | 176.1° | 180.0° |
| C14 | C6 | N1 | H1 | 79.0° | 34.5° |
| C14 | C6 | C7 | H4 | 179.7° | 180.0° |
| C6 | C14 | C13 | H7 | 3.9° | 0.5° |
| N1 | C6 | C14 | C13 | 0.8° | 0.0° |
| C6 | N1 | C5 | H1 | 180.0° | 179.8° |
| C6 | N1 | C5 | O | 3.4° | 4.2° |
| C6 | N1 | C5 | C4 | 175.9° | 175.8° |
| N1 | C6 | C7 | H4 | 4.8° | 0.3° |
| C14 | C13 | C12 | C11 | 0.4° | 0.4° |
| C14 | C13 | C12 | H7 | 180.0° | 179.6° |
| C14 | C13 | C12 | H11 | 179.7° | 179.5° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H7 | 179.6° | 180.0° |
| N1 | C5 | O | C4 | 179.3° | 180.0° |
| N1 | C5 | C4 | C3 | 161.5° | 180.0° |
| N1 | C5 | C4 | H2 | 78.2° | 60.0° |
| N1 | C5 | C4 | H3 | 41.3° | 59.9° |
| O | C5 | C4 | C3 | 19.1° | 0.0° |
| O | C5 | N1 | H1 | 176.6° | 175.6° |
| O | C5 | C4 | H2 | 101.1° | 120.0° |
| O | C5 | C4 | H3 | 139.4° | 120.0° |
| CL | C | C15 | C1 | 178.5° | 180.0° |
| CL | C | C15 | C3 | 179.7° | 180.0° |
| CL | C | C1 | C2 | 177.3° | 180.0° |
| CL | C | C15 | H8 | 0.3° | 0.3° |
| CL | C | C1 | H10 | 2.7° | 0.0° |
| C5 | C4 | C3 | C15 | 82.0° | 125.0° |
| C5 | C4 | C3 | H2 | 120.2° | 120.0° |
| C5 | C4 | C3 | H3 | 120.2° | 120.0° |
| C5 | C4 | C3 | N | 89.7° | 55.1° |
| C4 | C5 | N1 | H1 | 4.1° | 4.3° |
| C5 | C4 | H2 | H3 | 119.3° | 120.0° |
| C13 | C12 | C11 | H12 | 179.5° | 179.5° |
| C | C15 | C3 | H8 | 180.0° | 179.7° |
| C | C15 | C3 | C4 | 167.9° | 180.0° |
| C | C15 | C3 | N | 3.3° | 0.0° |
| C15 | C | C1 | C2 | 1.2° | 0.1° |
| C15 | C | C1 | H10 | 178.8° | 180.0° |
| C3 | C15 | C | C1 | 1.1° | 0.0° |
| C15 | C3 | C4 | N | 171.8° | 180.0° |
| C15 | C3 | N | C2 | 2.8° | 0.1° |
| C15 | C3 | C4 | H2 | 157.7° | 5.0° |
| C15 | C3 | C4 | H3 | 38.2° | 115.0° |
| C | C1 | C2 | H10 | 180.0° | 180.0° |
| C | C1 | C2 | N | 1.8° | 0.1° |
| C1 | C | C15 | H8 | 178.9° | 179.7° |
| C | C1 | C2 | H9 | 178.2° | 180.0° |
| C4 | C3 | N | C2 | 168.8° | 180.0° |
| C3 | C4 | H2 | H3 | 119.3° | 120.0° |
| C4 | C3 | C15 | H8 | 12.1° | 0.3° |
| C3 | N | C2 | C1 | 0.1° | 0.1° |
| N | C3 | C4 | H2 | 30.5° | 175.0° |
| N | C3 | C4 | H3 | 150.0° | 65.0° |
| N | C3 | C15 | H8 | 176.7° | 179.7° |
| C3 | N | C2 | H9 | 179.9° | 180.0° |
| C1 | C2 | N | H9 | 180.0° | 179.9° |
| N | C2 | C1 | H10 | 178.2° | 180.0° |
| H6 | C10 | C11 | H12 | 0.3° | 0.1° |
| H7 | C13 | C12 | H11 | 0.4° | 0.1° |
| H9 | C2 | C1 | H10 | 1.8° | 0.1° |
| H11 | C12 | C11 | H12 | 0.5° | 0.5° |
