NVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | N1 | sing | 1.28Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | N | sing | 1.39Å | 1.34Å | |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C13 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| 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 | N1 | 119.6° | 123.5° |
| N2 | C8 | C9 | 123.6° | 119.0° |
| N2 | C8 | H3 | 118.2° | 120.5° |
| N2 | N1 | C7 | 122.5° | 123.3° |
| C8 | C9 | C10 | 123.4° | 122.7° |
| C8 | C9 | C14 | 117.4° | 117.8° |
| C9 | C8 | H3 | 118.2° | 120.5° |
| N1 | C7 | C14 | 120.8° | 118.7° |
| N1 | C7 | N | 115.2° | 120.7° |
| C10 | C9 | C14 | 119.3° | 119.5° |
| C9 | C10 | C11 | 120.5° | 119.4° |
| C9 | C10 | H4 | 119.7° | 120.3° |
| C9 | C14 | C7 | 115.9° | 117.7° |
| C9 | C14 | C13 | 117.9° | 119.6° |
| C10 | C11 | C12 | 120.6° | 121.1° |
| C11 | C10 | H4 | 119.7° | 120.3° |
| C10 | C11 | H12 | 119.7° | 119.4° |
| C14 | C7 | N | 121.8° | 120.6° |
| C7 | C14 | C13 | 126.1° | 122.8° |
| C7 | N | C6 | 130.4° | 119.9° |
| C7 | N | H10 | 114.8° | 120.0° |
| C14 | C13 | C12 | 120.9° | 119.4° |
| C14 | C13 | H5 | 119.5° | 120.3° |
| N | C6 | O | 122.1° | 120.0° |
| N | C6 | C5 | 115.7° | 120.0° |
| C6 | N | H10 | 114.8° | 120.0° |
| C11 | C12 | C13 | 120.8° | 121.0° |
| C11 | C12 | H11 | 119.6° | 119.5° |
| C12 | C11 | H12 | 119.7° | 119.5° |
| O | C6 | C5 | 122.0° | 120.0° |
| C6 | C5 | C4 | 110.7° | 109.5° |
| C6 | C5 | H1 | 109.2° | 109.5° |
| C6 | C5 | H2 | 109.2° | 109.4° |
| CL | C | C15 | 118.8° | 120.0° |
| CL | C | C1 | 119.4° | 120.0° |
| C12 | C13 | H5 | 119.6° | 120.3° |
| C13 | C12 | H11 | 119.6° | 119.5° |
| C | C15 | C4 | 119.8° | 119.9° |
| C15 | C | C1 | 121.8° | 120.0° |
| C | C15 | H6 | 120.1° | 120.0° |
| C15 | C4 | C5 | 119.8° | 120.0° |
| C15 | C4 | C3 | 118.8° | 120.1° |
| C4 | C15 | H6 | 120.1° | 120.0° |
| C | C1 | C2 | 118.5° | 120.0° |
| C | C1 | H9 | 120.7° | 120.0° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C4 | C5 | H1 | 109.2° | 109.5° |
| C4 | C5 | H2 | 109.2° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C4 | C3 | H7 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H8 | 119.9° | 120.0° |
| C2 | C1 | H9 | 120.8° | 120.0° |
| C2 | C3 | H7 | 119.6° | 119.9° |
| C3 | C2 | H8 | 119.9° | 120.1° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | N2 | N1 | C7 | 3.2° | 0.0° |
| N2 | C8 | C9 | C10 | 178.7° | 180.0° |
| N2 | C8 | C9 | C14 | 0.0° | 0.0° |
| N1 | N2 | C8 | C9 | 3.8° | 0.0° |
| N2 | N1 | C7 | C14 | 1.2° | 0.0° |
| N2 | N1 | C7 | N | 164.5° | 180.0° |
| N1 | N2 | C8 | H3 | 176.2° | 180.0° |
| C8 | C9 | C10 | C14 | 178.7° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C14 | C7 | 4.1° | 0.0° |
| C8 | C9 | C14 | C13 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 0.6° | 0.0° |
| N1 | C7 | C14 | C9 | 4.8° | 0.0° |
| N1 | C7 | C14 | N | 162.2° | 180.0° |
| N1 | C7 | C14 | C13 | 179.7° | 180.0° |
| N1 | C7 | N | C6 | 94.8° | 0.0° |
| N1 | C7 | N | H10 | 85.2° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C10 | C9 | C14 | C7 | 174.7° | 180.0° |
| C10 | C9 | C14 | C13 | 1.3° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C8 | H3 | 1.3° | 0.1° |
| C9 | C10 | C11 | H12 | 179.9° | 180.0° |
| C14 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C14 | C7 | C13 | 175.5° | 180.0° |
| C9 | C14 | C7 | N | 167.0° | 180.0° |
| C9 | C14 | C13 | C12 | 1.1° | 0.1° |
| C14 | C9 | C8 | H3 | 180.0° | 180.0° |
| C14 | C9 | C10 | H4 | 179.3° | 180.0° |
| C9 | C14 | C13 | H5 | 178.9° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C10 | C11 | C12 | H11 | 179.7° | 179.9° |
| C14 | C7 | N | C6 | 68.3° | 180.0° |
| C7 | C14 | C13 | C12 | 174.4° | 180.0° |
| C7 | C14 | C13 | H5 | 5.6° | 0.2° |
| C14 | C7 | N | H10 | 111.6° | 0.0° |
| N | C7 | C14 | C13 | 17.5° | 0.0° |
| C7 | N | C6 | H10 | 180.0° | 180.0° |
| C7 | N | C6 | O | 22.4° | 0.0° |
| C7 | N | C6 | C5 | 162.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.2° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C14 | C13 | C12 | H11 | 179.7° | 179.9° |
| N | C6 | O | C5 | 174.7° | 180.0° |
| N | C6 | C5 | C4 | 147.4° | 180.0° |
| N | C6 | C5 | H1 | 92.5° | 60.0° |
| N | C6 | C5 | H2 | 27.2° | 60.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 179.9° | 179.9° |
| C11 | C12 | C13 | H5 | 179.7° | 180.0° |
| O | C6 | C5 | C4 | 27.6° | 0.0° |
| O | C6 | C5 | H1 | 92.6° | 120.0° |
| O | C6 | C5 | H2 | 147.8° | 120.0° |
| O | C6 | N | H10 | 157.6° | 180.0° |
| C6 | C5 | C4 | C15 | 88.8° | 89.7° |
| C6 | C5 | C4 | H1 | 120.2° | 120.0° |
| C6 | C5 | C4 | H2 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 86.0° | 90.0° |
| C6 | C5 | H1 | H2 | 119.5° | 120.0° |
| C5 | C6 | N | H10 | 17.4° | 0.0° |
| CL | C | C15 | C1 | 178.7° | 179.5° |
| CL | C | C15 | C4 | 178.5° | 180.0° |
| CL | C | C1 | C2 | 178.8° | 179.8° |
| CL | C | C15 | H6 | 1.5° | 0.0° |
| CL | C | C1 | H9 | 1.2° | 0.3° |
| C13 | C12 | C11 | H12 | 179.7° | 179.9° |
| C | C15 | C4 | H6 | 180.0° | 180.0° |
| C | C15 | C4 | C5 | 174.1° | 179.7° |
| C | C15 | C4 | C3 | 0.8° | 0.0° |
| C15 | C | C1 | C2 | 0.0° | 0.7° |
| C15 | C | C1 | H9 | 180.0° | 179.8° |
| C4 | C15 | C | C1 | 0.2° | 0.5° |
| C15 | C4 | C5 | C3 | 174.9° | 179.8° |
| C15 | C4 | C3 | C2 | 1.2° | 0.2° |
| C15 | C4 | C5 | H1 | 151.0° | 30.2° |
| C15 | C4 | C5 | H2 | 31.4° | 150.3° |
| C15 | C4 | C3 | H7 | 178.8° | 179.8° |
| C | C1 | C2 | H9 | 180.0° | 179.4° |
| C | C1 | C2 | C3 | 0.3° | 0.5° |
| C1 | C | C15 | H6 | 179.8° | 179.5° |
| C | C1 | C2 | H8 | 179.6° | 179.5° |
| C5 | C4 | C3 | C2 | 173.7° | 180.0° |
| C4 | C5 | H1 | H2 | 119.4° | 120.0° |
| C5 | C4 | C15 | H6 | 5.8° | 0.3° |
| C5 | C4 | C3 | H7 | 6.3° | 0.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 34.1° | 150.0° |
| C3 | C4 | C5 | H2 | 153.7° | 29.9° |
| C3 | C4 | C15 | H6 | 179.2° | 180.0° |
| C4 | C3 | C2 | H8 | 179.0° | 180.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | H7 | 179.1° | 180.0° |
| C3 | C2 | C1 | H9 | 179.7° | 180.0° |
| H4 | C10 | C11 | H12 | 0.1° | 0.1° |
| H5 | C13 | C12 | H11 | 0.3° | 0.1° |
| H7 | C3 | C2 | H8 | 1.0° | 0.0° |
| H8 | C2 | C1 | H9 | 0.4° | 0.1° |
| H11 | C12 | C11 | H12 | 0.3° | 0.0° |
