3OO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C8 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | O | doub | 1.22Å | 1.25Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | BR | sing | 1.89Å | 1.91Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C10 | C9 | C8 | 120.2° | 119.9° |
| C9 | C10 | H2 | 119.8° | 119.9° |
| C10 | C9 | H3 | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.0° | 120.3° |
| C10 | C11 | H1 | 120.5° | 119.9° |
| C11 | C10 | H2 | 119.7° | 119.9° |
| C9 | C8 | C7 | 118.4° | 120.2° |
| C9 | C8 | C13 | 119.4° | 119.7° |
| C8 | C9 | H3 | 119.9° | 120.0° |
| C11 | C12 | C13 | 121.6° | 120.1° |
| C11 | C12 | BR | 119.1° | 119.9° |
| C12 | C11 | H1 | 120.5° | 119.8° |
| C6 | N1 | C7 | 123.8° | 120.0° |
| N1 | C6 | C5 | 113.2° | 109.5° |
| C6 | N1 | H5 | 118.1° | 120.0° |
| N1 | C6 | H6 | 108.5° | 109.5° |
| N1 | C6 | H7 | 108.5° | 109.5° |
| N1 | C7 | C8 | 115.6° | 120.0° |
| N1 | C7 | O | 123.5° | 120.0° |
| C7 | N1 | H5 | 118.1° | 120.0° |
| C7 | C8 | C13 | 122.2° | 120.2° |
| C8 | C7 | O | 120.8° | 120.0° |
| C8 | C13 | C12 | 119.3° | 119.9° |
| C8 | C13 | H4 | 120.4° | 120.1° |
| C6 | C5 | C4 | 116.5° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.4° |
| C5 | C6 | H7 | 108.5° | 109.5° |
| C6 | C5 | H8 | 107.7° | 109.5° |
| C6 | C5 | H9 | 107.7° | 109.5° |
| C13 | C12 | BR | 119.3° | 120.0° |
| C12 | C13 | H4 | 120.4° | 120.1° |
| C5 | C4 | N | 114.6° | 109.5° |
| C4 | C5 | H8 | 107.7° | 109.5° |
| C4 | C5 | H9 | 107.7° | 109.5° |
| C5 | C4 | H10 | 108.2° | 109.5° |
| C5 | C4 | H11 | 108.1° | 109.5° |
| C4 | N | C1 | 117.5° | 111.0° |
| N | C4 | H10 | 108.2° | 109.5° |
| N | C4 | H11 | 108.2° | 109.4° |
| C4 | N | H12 | 107.4° | 111.0° |
| C3 | C1 | N | 109.9° | 109.5° |
| C3 | C1 | C | 109.5° | 109.5° |
| C3 | C1 | C2 | 110.3° | 109.4° |
| C1 | C3 | H14 | 109.5° | 109.5° |
| C1 | C3 | H15 | 109.5° | 109.5° |
| C1 | C3 | H16 | 109.5° | 109.5° |
| N | C1 | C | 105.8° | 109.5° |
| N | C1 | C2 | 111.7° | 109.5° |
| C1 | N | H12 | 107.4° | 111.0° |
| C | C1 | C2 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.4° |
| C1 | C2 | H19 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.4° |
| H10 | C4 | H11 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H14 | C3 | H16 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.4° | 109.4° |
| H17 | C2 | H19 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | C7 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.9° | 0.0° |
| C9 | C10 | C11 | H1 | 179.6° | 179.9° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | C12 | H1 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | BR | 178.1° | 179.7° |
| C11 | C10 | C9 | H3 | 179.5° | 180.0° |
| C9 | C8 | C7 | N1 | 119.4° | 180.0° |
| C9 | C8 | C7 | C13 | 178.9° | 180.0° |
| C9 | C8 | C7 | O | 56.9° | 0.1° |
| C9 | C8 | C13 | C12 | 0.4° | 0.0° |
| C8 | C9 | C10 | H2 | 179.5° | 180.0° |
| C9 | C8 | C13 | H4 | 179.6° | 179.7° |
| C11 | C12 | C13 | C8 | 0.5° | 0.0° |
| C11 | C12 | C13 | BR | 179.0° | 179.7° |
| C12 | C11 | C10 | H2 | 179.6° | 179.9° |
| C11 | C12 | C13 | H4 | 179.5° | 179.7° |
| C6 | N1 | C7 | H5 | 180.0° | 179.9° |
| C6 | N1 | C7 | C8 | 180.0° | 180.0° |
| N1 | C6 | C5 | H6 | 120.5° | 120.0° |
| N1 | C6 | C5 | H7 | 120.5° | 120.0° |
| C6 | N1 | C7 | O | 3.8° | 0.0° |
| N1 | C6 | C5 | C4 | 59.5° | 180.0° |
| N1 | C6 | H6 | H7 | 118.3° | 120.0° |
| N1 | C6 | C5 | H8 | 179.4° | 60.0° |
| N1 | C6 | C5 | H9 | 61.5° | 60.0° |
| N1 | C7 | C8 | O | 176.3° | 179.9° |
| N1 | C7 | C8 | C13 | 59.5° | 0.0° |
| C7 | N1 | C6 | C5 | 105.5° | 180.0° |
| C7 | N1 | C6 | H6 | 134.0° | 60.0° |
| C7 | N1 | C6 | H7 | 15.1° | 60.0° |
| C7 | C8 | C13 | C12 | 179.3° | 180.0° |
| C7 | C8 | C9 | H3 | 0.2° | 0.0° |
| C7 | C8 | C13 | H4 | 0.7° | 0.3° |
| C8 | C7 | N1 | H5 | 0.0° | 0.0° |
| C13 | C8 | C7 | O | 124.2° | 179.9° |
| C8 | C13 | C12 | H4 | 180.0° | 179.7° |
| C8 | C13 | C12 | BR | 178.5° | 179.7° |
| C13 | C8 | C9 | H3 | 179.1° | 180.0° |
| C6 | C5 | C4 | H8 | 121.0° | 120.0° |
| C6 | C5 | C4 | H9 | 121.0° | 120.0° |
| C6 | C5 | C4 | N | 70.6° | 180.0° |
| C5 | C6 | N1 | H5 | 74.5° | 0.0° |
| C5 | C6 | H6 | H7 | 118.3° | 120.0° |
| C6 | C5 | H8 | H9 | 116.8° | 120.0° |
| C6 | C5 | C4 | H10 | 50.1° | 60.0° |
| C6 | C5 | C4 | H11 | 168.6° | 60.0° |
| O | C7 | N1 | H5 | 176.2° | 179.9° |
| C13 | C12 | C11 | H1 | 179.1° | 180.0° |
| BR | C12 | C11 | H1 | 1.9° | 0.3° |
| BR | C12 | C13 | H4 | 1.5° | 0.0° |
| C5 | C4 | N | H10 | 120.8° | 120.1° |
| C5 | C4 | N | H11 | 120.7° | 120.0° |
| C5 | C4 | N | C1 | 152.0° | 180.0° |
| C4 | C5 | C6 | H6 | 61.0° | 60.0° |
| C4 | C5 | C6 | H7 | 179.9° | 60.0° |
| C4 | C5 | H8 | H9 | 116.8° | 120.0° |
| C5 | C4 | H10 | H11 | 117.6° | 120.0° |
| C5 | C4 | N | H12 | 30.8° | 56.0° |
| C4 | N | C1 | C3 | 52.0° | 60.0° |
| C4 | N | C1 | H12 | 121.1° | 124.0° |
| C4 | N | C1 | C | 170.1° | 180.0° |
| C4 | N | C1 | C2 | 70.7° | 60.0° |
| N | C4 | C5 | H8 | 168.3° | 59.9° |
| N | C4 | C5 | H9 | 50.4° | 60.0° |
| N | C4 | H10 | H11 | 117.7° | 119.9° |
| C3 | C1 | N | C | 118.2° | 120.0° |
| C3 | C1 | N | C2 | 122.7° | 119.9° |
| C3 | C1 | C | C2 | 121.1° | 120.0° |
| C3 | C1 | N | H12 | 173.1° | 176.1° |
| C1 | C3 | H14 | H15 | 120.0° | 120.0° |
| C1 | C3 | H14 | H16 | 120.0° | 120.0° |
| C1 | C3 | H15 | H16 | 120.0° | 120.0° |
| C3 | C1 | C2 | H17 | 180.0° | 180.0° |
| C3 | C1 | C2 | H18 | 60.0° | 60.1° |
| C3 | C1 | C2 | H19 | 60.0° | 60.0° |
| C3 | C1 | C | H20 | 180.0° | 60.0° |
| C3 | C1 | C | H21 | 60.0° | 60.0° |
| C3 | C1 | C | H22 | 60.0° | 180.0° |
| N | C1 | C | C2 | 120.5° | 120.0° |
| C1 | N | C4 | H10 | 87.2° | 59.9° |
| C1 | N | C4 | H11 | 31.3° | 60.0° |
| N | C1 | C3 | H14 | 180.0° | 60.0° |
| N | C1 | C3 | H15 | 60.0° | 180.0° |
| N | C1 | C3 | H16 | 60.0° | 60.0° |
| N | C1 | C2 | H17 | 57.5° | 60.1° |
| N | C1 | C2 | H18 | 177.5° | 180.0° |
| N | C1 | C2 | H19 | 62.5° | 59.9° |
| N | C1 | C | H20 | 61.6° | 60.0° |
| N | C1 | C | H21 | 58.4° | 180.0° |
| N | C1 | C | H22 | 178.4° | 60.0° |
| C | C1 | N | H12 | 68.7° | 56.0° |
| C | C1 | C3 | H14 | 64.2° | 180.0° |
| C | C1 | C3 | H15 | 55.8° | 60.0° |
| C | C1 | C3 | H16 | 175.8° | 60.0° |
| C | C1 | C2 | H17 | 59.3° | 60.0° |
| C | C1 | C2 | H18 | 60.6° | 59.9° |
| C | C1 | C2 | H19 | 179.3° | 180.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C2 | C1 | N | H12 | 50.4° | 64.0° |
| C2 | C1 | C3 | H14 | 56.5° | 60.0° |
| C2 | C1 | C3 | H15 | 176.5° | 60.0° |
| C2 | C1 | C3 | H16 | 63.5° | 180.0° |
| C1 | C2 | H17 | H18 | 120.0° | 119.9° |
| C1 | C2 | H17 | H19 | 120.0° | 120.0° |
| C1 | C2 | H18 | H19 | 120.0° | 120.1° |
| C2 | C1 | C | H20 | 58.9° | 180.0° |
| C2 | C1 | C | H21 | 178.9° | 60.0° |
| C2 | C1 | C | H22 | 61.1° | 60.0° |
| H1 | C11 | C10 | H2 | 0.4° | 0.0° |
| H2 | C10 | C9 | H3 | 0.5° | 0.1° |
| H5 | N1 | C6 | H6 | 46.0° | 119.9° |
| H5 | N1 | C6 | H7 | 165.0° | 120.0° |
| H6 | C6 | C5 | H8 | 60.0° | 180.0° |
| H6 | C6 | C5 | H9 | 178.0° | 60.0° |
| H7 | C6 | C5 | H8 | 58.9° | 60.0° |
| H7 | C6 | C5 | H9 | 59.0° | 180.0° |
| H8 | C5 | C4 | H10 | 70.9° | 180.0° |
| H8 | C5 | C4 | H11 | 47.6° | 60.0° |
| H9 | C5 | C4 | H10 | 171.1° | 60.0° |
| H9 | C5 | C4 | H11 | 70.4° | 180.0° |
| H10 | C4 | N | H12 | 151.6° | 176.1° |
| H11 | C4 | N | H12 | 89.9° | 63.9° |
| H14 | C3 | H15 | H16 | 120.0° | 119.9° |
| H17 | C2 | H18 | H19 | 120.0° | 120.0° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
