VNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C04 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.58Å | |
| C15 | C14 | doub | 1.35Å | 1.59Å | Aromatic |
| C15 | N11 | sing | 1.37Å | 1.33Å | Aromatic |
| C09 | N11 | sing | 1.35Å | 1.47Å | |
| C09 | O10 | doub | 1.22Å | 1.16Å | |
| C14 | C13 | sing | 1.41Å | 1.56Å | Aromatic |
| N11 | C12 | sing | 1.37Å | 1.63Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.7° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C03 | C04 | 120.6° | 120.0° |
| O02 | C03 | C08 | 119.1° | 120.0° |
| C03 | C04 | C05 | 120.4° | 120.2° |
| C04 | C03 | C08 | 120.3° | 120.0° |
| C03 | C04 | H6 | 119.8° | 119.9° |
| C04 | C05 | C06 | 119.7° | 120.3° |
| C05 | C04 | H6 | 119.8° | 119.9° |
| C04 | C05 | H7 | 120.2° | 119.8° |
| C03 | C08 | C07 | 118.8° | 119.8° |
| C03 | C08 | H9 | 120.6° | 120.1° |
| C05 | C06 | C07 | 119.3° | 119.9° |
| C06 | C05 | H7 | 120.1° | 119.9° |
| C05 | C06 | H8 | 120.3° | 120.0° |
| C08 | C07 | C06 | 121.4° | 119.8° |
| C08 | C07 | C09 | 119.9° | 120.1° |
| C07 | C08 | H9 | 120.6° | 120.1° |
| C06 | C07 | C09 | 118.7° | 120.1° |
| C07 | C06 | H8 | 120.3° | 120.0° |
| C07 | C09 | N11 | 122.0° | 120.0° |
| C07 | C09 | O10 | 119.2° | 119.9° |
| C14 | C15 | N11 | 106.5° | 108.2° |
| C15 | C14 | C13 | 106.8° | 107.5° |
| C14 | C15 | H2 | 126.8° | 125.8° |
| C15 | C14 | H11 | 126.6° | 126.2° |
| C15 | N11 | C09 | 127.8° | 125.7° |
| C15 | N11 | C12 | 110.2° | 108.5° |
| N11 | C15 | H2 | 126.7° | 126.0° |
| N11 | C09 | O10 | 118.8° | 120.0° |
| C09 | N11 | C12 | 122.0° | 125.8° |
| C14 | C13 | C12 | 107.5° | 107.6° |
| C14 | C13 | H1 | 126.3° | 126.2° |
| C13 | C14 | H11 | 126.6° | 126.2° |
| N11 | C12 | C13 | 108.5° | 108.2° |
| N11 | C12 | H10 | 125.8° | 125.9° |
| C12 | C13 | H1 | 126.3° | 126.2° |
| C13 | C12 | H10 | 125.7° | 125.9° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 111.3° | 0.3° |
| C01 | O02 | C03 | C08 | 68.7° | 180.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C03 | C04 | C08 | 179.9° | 179.7° |
| O02 | C03 | C04 | C05 | 180.0° | 179.8° |
| O02 | C03 | C08 | C07 | 179.8° | 179.7° |
| C03 | O02 | C01 | H3 | 180.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 180.0° |
| O02 | C03 | C04 | H6 | 0.1° | 0.3° |
| O02 | C03 | C08 | H9 | 0.2° | 0.2° |
| C03 | C04 | C05 | H6 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C08 | C07 | 0.3° | 0.0° |
| C03 | C04 | C05 | H7 | 179.8° | 180.0° |
| C04 | C03 | C08 | H9 | 179.8° | 179.9° |
| C05 | C04 | C03 | C08 | 0.0° | 0.1° |
| C04 | C05 | C06 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.7° | 0.1° |
| C04 | C05 | C06 | H8 | 179.2° | 180.0° |
| C03 | C08 | C07 | H9 | 180.0° | 179.9° |
| C03 | C08 | C07 | C06 | 0.8° | 0.0° |
| C03 | C08 | C07 | C09 | 179.2° | 179.9° |
| C08 | C03 | C04 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.0° | 0.0° |
| C05 | C06 | C07 | H8 | 180.0° | 179.9° |
| C05 | C06 | C07 | C09 | 179.5° | 179.9° |
| C06 | C05 | C04 | H6 | 179.8° | 180.0° |
| C08 | C07 | C06 | C09 | 178.5° | 179.9° |
| C08 | C07 | C09 | N11 | 47.6° | 142.5° |
| C08 | C07 | C09 | O10 | 132.0° | 37.6° |
| C08 | C07 | C06 | H8 | 179.0° | 179.9° |
| C06 | C07 | C09 | N11 | 134.0° | 37.4° |
| C06 | C07 | C09 | O10 | 46.4° | 142.5° |
| C07 | C06 | C05 | H7 | 179.3° | 180.0° |
| C06 | C07 | C08 | H9 | 179.3° | 179.9° |
| C07 | C09 | N11 | C15 | 0.9° | 3.7° |
| C07 | C09 | N11 | O10 | 179.6° | 179.9° |
| C07 | C09 | N11 | C12 | 179.8° | 176.7° |
| C09 | C07 | C06 | H8 | 0.5° | 0.0° |
| C09 | C07 | C08 | H9 | 0.8° | 0.1° |
| C14 | C15 | N11 | H2 | 180.0° | 179.8° |
| C14 | C15 | N11 | C09 | 174.1° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 179.8° |
| C14 | C15 | N11 | C12 | 6.9° | 0.4° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | H1 | 178.9° | 179.8° |
| C15 | N11 | C09 | C12 | 178.8° | 179.6° |
| C15 | N11 | C09 | O10 | 179.5° | 176.3° |
| N11 | C15 | C14 | C13 | 4.1° | 0.2° |
| C15 | N11 | C12 | C13 | 8.1° | 0.4° |
| C15 | N11 | C12 | H10 | 171.8° | 179.6° |
| N11 | C15 | C14 | H11 | 175.9° | 180.0° |
| C09 | N11 | C12 | C13 | 172.8° | 180.0° |
| C09 | N11 | C15 | H2 | 5.9° | 0.2° |
| C09 | N11 | C12 | H10 | 7.2° | 0.0° |
| O10 | C09 | N11 | C12 | 0.6° | 3.3° |
| C14 | C13 | C12 | N11 | 5.0° | 0.2° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | H2 | 176.0° | 180.0° |
| C14 | C13 | C12 | H10 | 175.0° | 179.8° |
| N11 | C12 | C13 | H10 | 180.0° | 180.0° |
| N11 | C12 | C13 | H1 | 175.1° | 180.0° |
| C12 | N11 | C15 | H2 | 173.1° | 179.8° |
| C12 | C13 | C14 | H11 | 178.9° | 179.7° |
| H1 | C13 | C12 | H10 | 5.0° | 0.0° |
| H1 | C13 | C14 | H11 | 1.1° | 0.0° |
| H2 | C15 | C14 | H11 | 4.0° | 0.2° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C04 | C05 | H7 | 0.2° | 0.1° |
| H7 | C05 | C06 | H8 | 0.8° | 0.1° |
