VMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | N01 | sing | 1.47Å | 1.45Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| BR01 | C01 | sing | 1.89Å | 1.94Å | |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H2 | sing | 1.01Å | 1.00Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C03 | C02 | H4 | 120.0° | 120.0° |
| C02 | C03 | H5 | 120.0° | 120.0° |
| C02 | C01 | BR01 | 120.1° | 120.0° |
| C02 | C01 | C06 | 120.0° | 120.0° |
| C01 | C02 | H4 | 120.0° | 120.0° |
| C03 | C04 | C07 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C04 | C03 | H5 | 120.0° | 120.0° |
| N01 | C08 | C07 | 109.3° | 109.5° |
| C08 | N01 | H1 | 109.5° | 111.0° |
| C08 | N01 | H2 | 109.5° | 111.0° |
| N01 | C08 | H10 | 109.5° | 109.5° |
| N01 | C08 | H11 | 109.5° | 109.5° |
| C08 | C07 | C04 | 109.4° | 109.5° |
| C08 | C07 | H8 | 109.5° | 109.5° |
| C08 | C07 | H9 | 109.5° | 109.4° |
| C07 | C08 | H10 | 109.5° | 109.4° |
| C07 | C08 | H11 | 109.5° | 109.5° |
| BR01 | C01 | C06 | 119.9° | 120.0° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C01 | C06 | H7 | 120.0° | 120.0° |
| C07 | C04 | C05 | 120.0° | 120.0° |
| C04 | C07 | H8 | 109.5° | 109.5° |
| C04 | C07 | H9 | 109.5° | 109.5° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C04 | C05 | H6 | 119.9° | 119.9° |
| C06 | C05 | H6 | 120.0° | 120.0° |
| C05 | C06 | H7 | 120.0° | 120.0° |
| H1 | N01 | H2 | 109.4° | 111.0° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C03 | C02 | C01 | BR01 | 180.0° | 179.7° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | BR01 | C06 | 179.9° | 179.7° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C01 | C02 | C03 | H5 | 179.9° | 180.0° |
| C02 | C01 | C06 | H7 | 179.8° | 179.9° |
| C03 | C04 | C07 | C08 | 32.0° | 90.0° |
| C03 | C04 | C07 | C05 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C02 | H4 | 179.8° | 180.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C07 | H8 | 152.0° | 149.9° |
| C03 | C04 | C07 | H9 | 87.9° | 30.0° |
| N01 | C08 | C07 | H10 | 119.9° | 120.0° |
| N01 | C08 | C07 | H11 | 119.9° | 120.1° |
| N01 | C08 | C07 | C04 | 177.2° | 180.0° |
| C08 | N01 | H1 | H2 | 120.0° | 124.0° |
| N01 | C08 | C07 | H8 | 62.8° | 59.9° |
| N01 | C08 | C07 | H9 | 57.2° | 60.0° |
| N01 | C08 | H10 | H11 | 120.1° | 120.0° |
| C08 | C07 | C04 | H8 | 120.0° | 120.1° |
| C08 | C07 | C04 | H9 | 120.0° | 120.0° |
| C08 | C07 | C04 | C05 | 147.7° | 90.1° |
| C07 | C08 | N01 | H1 | 180.0° | 180.0° |
| C07 | C08 | N01 | H2 | 60.0° | 56.0° |
| C08 | C07 | H8 | H9 | 120.0° | 119.9° |
| C07 | C08 | H10 | H11 | 120.1° | 120.0° |
| BR01 | C01 | C06 | C05 | 179.9° | 179.7° |
| BR01 | C01 | C02 | H4 | 0.1° | 0.3° |
| BR01 | C01 | C06 | H7 | 0.1° | 0.2° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C01 | C06 | C05 | H7 | 180.0° | 179.9° |
| C06 | C01 | C02 | H4 | 180.0° | 180.0° |
| C01 | C06 | C05 | H6 | 179.8° | 180.0° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | H5 | 0.1° | 0.0° |
| C07 | C04 | C05 | H6 | 0.2° | 0.0° |
| C04 | C07 | H8 | H9 | 120.1° | 120.0° |
| C04 | C07 | C08 | H10 | 57.3° | 60.0° |
| C04 | C07 | C08 | H11 | 62.8° | 59.9° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | H5 | 179.8° | 180.0° |
| C04 | C05 | C06 | H7 | 179.8° | 179.9° |
| C05 | C04 | C07 | H8 | 27.7° | 30.0° |
| C05 | C04 | C07 | H9 | 92.3° | 150.0° |
| H1 | N01 | C08 | H10 | 60.0° | 60.0° |
| H1 | N01 | C08 | H11 | 60.1° | 60.0° |
| H2 | N01 | C08 | H10 | 60.0° | 64.0° |
| H2 | N01 | C08 | H11 | 180.0° | 176.1° |
| H4 | C02 | C03 | H5 | 0.1° | 0.0° |
| H6 | C05 | C06 | H7 | 0.2° | 0.1° |
| H8 | C07 | C08 | H10 | 177.3° | 60.1° |
| H8 | C07 | C08 | H11 | 57.2° | 180.0° |
| H9 | C07 | C08 | H10 | 62.7° | 180.0° |
| H9 | C07 | C08 | H11 | 177.2° | 60.1° |
