4WJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C2 | sing | 1.89Å | 1.88Å | |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C6 | doub | 1.35Å | 1.32Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | N5 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| N5 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C12 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | N10 | sing | 1.47Å | 1.49Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N10 | H20 | sing | 1.01Å | 1.00Å | |
| N10 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C2 | C3 | 128.0° | 126.1° |
| BR1 | C2 | C6 | 124.3° | 126.0° |
| C3 | C2 | C6 | 107.7° | 107.9° |
| C2 | C3 | N4 | 110.2° | 108.2° |
| C2 | C3 | H13 | 124.9° | 125.9° |
| C2 | C6 | N5 | 106.5° | 107.7° |
| C2 | C6 | H14 | 126.7° | 126.2° |
| C3 | N4 | N5 | 104.1° | 108.2° |
| N4 | C3 | H13 | 124.9° | 125.8° |
| C6 | N5 | N4 | 111.5° | 107.9° |
| C6 | N5 | C7 | 127.1° | 126.0° |
| N5 | C6 | H14 | 126.7° | 126.1° |
| N4 | N5 | C7 | 121.3° | 126.0° |
| N5 | C7 | C8 | 110.8° | 109.5° |
| N5 | C7 | C12 | 111.3° | 109.5° |
| N5 | C7 | H15 | 108.0° | 109.5° |
| C8 | C7 | C12 | 112.1° | 109.1° |
| C7 | C8 | C9 | 112.0° | 109.2° |
| C8 | C7 | H15 | 107.1° | 109.6° |
| C7 | C8 | H17 | 108.9° | 109.5° |
| C7 | C8 | H16 | 108.8° | 109.5° |
| C7 | C12 | C11 | 111.2° | 109.2° |
| C12 | C7 | H15 | 107.2° | 109.6° |
| C7 | C12 | H25 | 109.1° | 109.5° |
| C7 | C12 | H24 | 109.0° | 109.5° |
| C8 | C9 | N10 | 110.3° | 109.6° |
| C9 | C8 | H17 | 108.8° | 109.5° |
| C9 | C8 | H16 | 108.9° | 109.5° |
| C8 | C9 | H19 | 109.3° | 109.4° |
| C8 | C9 | H18 | 109.3° | 109.4° |
| C12 | C11 | N10 | 110.2° | 109.6° |
| C12 | C11 | H23 | 109.3° | 109.4° |
| C12 | C11 | H22 | 109.3° | 109.4° |
| C11 | C12 | H25 | 109.0° | 109.6° |
| C11 | C12 | H24 | 109.0° | 109.5° |
| C9 | N10 | C11 | 111.6° | 109.9° |
| N10 | C9 | H19 | 109.3° | 109.4° |
| N10 | C9 | H18 | 109.3° | 109.5° |
| C9 | N10 | H20 | 109.0° | 109.4° |
| C9 | N10 | H21 | 108.9° | 109.4° |
| N10 | C11 | H23 | 109.3° | 109.5° |
| N10 | C11 | H22 | 109.3° | 109.4° |
| C11 | N10 | H20 | 108.9° | 109.5° |
| C11 | N10 | H21 | 109.0° | 109.4° |
| H17 | C8 | H16 | 109.4° | 109.6° |
| H23 | C11 | H22 | 109.5° | 109.5° |
| H25 | C12 | H24 | 109.5° | 109.6° |
| H19 | C9 | H18 | 109.4° | 109.5° |
| H20 | N10 | H21 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C2 | C3 | C6 | 179.9° | 179.7° |
| BR1 | C2 | C3 | N4 | 180.0° | 179.7° |
| BR1 | C2 | C6 | N5 | 180.0° | 179.7° |
| BR1 | C2 | C3 | H13 | 0.0° | 0.2° |
| BR1 | C2 | C6 | H14 | 0.0° | 0.2° |
| C2 | C3 | N4 | H13 | 180.0° | 180.0° |
| C3 | C2 | C6 | N5 | 0.0° | 0.0° |
| C2 | C3 | N4 | N5 | 0.0° | 0.0° |
| C3 | C2 | C6 | H14 | 179.9° | 180.0° |
| C6 | C2 | C3 | N4 | 0.0° | 0.0° |
| C2 | C6 | N5 | H14 | 180.0° | 179.9° |
| C2 | C6 | N5 | N4 | 0.0° | 0.0° |
| C2 | C6 | N5 | C7 | 180.0° | 180.0° |
| C6 | C2 | C3 | H13 | 180.0° | 180.0° |
| C3 | N4 | N5 | C6 | 0.0° | 0.0° |
| C3 | N4 | N5 | C7 | 180.0° | 180.0° |
| C6 | N5 | N4 | C7 | 180.0° | 179.9° |
| C6 | N5 | C7 | C8 | 116.2° | 85.0° |
| C6 | N5 | C7 | C12 | 118.3° | 34.6° |
| C6 | N5 | C7 | H15 | 0.9° | 154.8° |
| N4 | N5 | C7 | C8 | 63.8° | 95.0° |
| N4 | N5 | C7 | C12 | 61.8° | 145.4° |
| N5 | N4 | C3 | H13 | 180.0° | 180.0° |
| N4 | N5 | C6 | H14 | 179.9° | 180.0° |
| N4 | N5 | C7 | H15 | 179.2° | 25.2° |
| N5 | C7 | C8 | C12 | 125.1° | 119.9° |
| N5 | C7 | C8 | H15 | 117.5° | 120.2° |
| N5 | C7 | C12 | H15 | 117.9° | 120.2° |
| N5 | C7 | C8 | C9 | 175.1° | 176.8° |
| N5 | C7 | C12 | C11 | 175.7° | 176.8° |
| C7 | N5 | C6 | H14 | 0.0° | 0.1° |
| N5 | C7 | C8 | H17 | 64.5° | 63.2° |
| N5 | C7 | C8 | H16 | 54.8° | 56.9° |
| N5 | C7 | C12 | H25 | 55.4° | 56.9° |
| N5 | C7 | C12 | H24 | 64.1° | 63.3° |
| C8 | C7 | C12 | H15 | 117.3° | 119.9° |
| C7 | C8 | C9 | H17 | 120.4° | 119.9° |
| C7 | C8 | C9 | H16 | 120.4° | 119.9° |
| C8 | C7 | C12 | C11 | 50.9° | 57.0° |
| C7 | C8 | C9 | N10 | 53.7° | 60.0° |
| C7 | C8 | H17 | H16 | 118.9° | 120.1° |
| C8 | C7 | C12 | H25 | 69.4° | 63.0° |
| C8 | C7 | C12 | H24 | 171.1° | 176.9° |
| C7 | C8 | C9 | H19 | 66.4° | 60.1° |
| C7 | C8 | C9 | H18 | 173.9° | 180.0° |
| C12 | C7 | C8 | C9 | 50.0° | 57.0° |
| C7 | C12 | C11 | H25 | 120.3° | 119.9° |
| C7 | C12 | C11 | H24 | 120.3° | 119.9° |
| C7 | C12 | C11 | N10 | 55.8° | 60.0° |
| C12 | C7 | C8 | H17 | 170.4° | 176.9° |
| C12 | C7 | C8 | H16 | 70.3° | 63.0° |
| C7 | C12 | C11 | H23 | 175.9° | 180.0° |
| C7 | C12 | C11 | H22 | 64.3° | 60.1° |
| C7 | C12 | H25 | H24 | 119.2° | 120.1° |
| C8 | C9 | N10 | H19 | 120.2° | 120.0° |
| C8 | C9 | N10 | H18 | 120.1° | 120.0° |
| C8 | C9 | N10 | C11 | 59.7° | 63.2° |
| C9 | C8 | C7 | H15 | 67.3° | 63.0° |
| C9 | C8 | H17 | H16 | 118.8° | 120.1° |
| C8 | C9 | H19 | H18 | 119.6° | 119.9° |
| C8 | C9 | N10 | H20 | 180.0° | 57.0° |
| C8 | C9 | N10 | H21 | 60.7° | 176.8° |
| C12 | C11 | N10 | C9 | 60.9° | 63.2° |
| C12 | C11 | N10 | H23 | 120.1° | 120.0° |
| C12 | C11 | N10 | H22 | 120.1° | 120.0° |
| C11 | C12 | C7 | H15 | 66.4° | 63.0° |
| C12 | C11 | H23 | H22 | 119.7° | 119.9° |
| C11 | C12 | H25 | H24 | 119.2° | 120.1° |
| C12 | C11 | N10 | H20 | 178.8° | 56.9° |
| C12 | C11 | N10 | H21 | 59.4° | 176.7° |
| C9 | N10 | C11 | H20 | 120.3° | 120.1° |
| C9 | N10 | C11 | H21 | 120.3° | 120.1° |
| N10 | C9 | C8 | H17 | 174.1° | 179.9° |
| N10 | C9 | C8 | H16 | 66.7° | 60.0° |
| C9 | N10 | C11 | H23 | 179.0° | 176.8° |
| C9 | N10 | C11 | H22 | 59.2° | 56.8° |
| N10 | C9 | H19 | H18 | 119.6° | 120.0° |
| C9 | N10 | H20 | H21 | 119.0° | 119.8° |
| N10 | C11 | H23 | H22 | 119.7° | 120.0° |
| N10 | C11 | C12 | H25 | 64.5° | 59.9° |
| N10 | C11 | C12 | H24 | 176.0° | 179.9° |
| C11 | N10 | C9 | H19 | 60.5° | 56.8° |
| C11 | N10 | C9 | H18 | 179.8° | 176.8° |
| C11 | N10 | H20 | H21 | 119.1° | 119.8° |
| H15 | C7 | C8 | H17 | 53.1° | 56.9° |
| H15 | C7 | C8 | H16 | 172.3° | 177.1° |
| H15 | C7 | C12 | H25 | 173.3° | 177.1° |
| H15 | C7 | C12 | H24 | 53.8° | 56.9° |
| H17 | C8 | C9 | H19 | 54.0° | 59.8° |
| H17 | C8 | C9 | H18 | 65.7° | 60.1° |
| H16 | C8 | C9 | H19 | 173.2° | 180.0° |
| H16 | C8 | C9 | H18 | 53.5° | 60.1° |
| H23 | C11 | C12 | H25 | 55.6° | 60.1° |
| H23 | C11 | C12 | H24 | 63.8° | 60.1° |
| H23 | C11 | N10 | H20 | 58.7° | 63.0° |
| H23 | C11 | N10 | H21 | 60.7° | 56.7° |
| H22 | C11 | C12 | H25 | 175.4° | 179.9° |
| H22 | C11 | C12 | H24 | 56.0° | 59.9° |
| H22 | C11 | N10 | H20 | 61.1° | 177.0° |
| H22 | C11 | N10 | H21 | 179.5° | 63.3° |
| H19 | C9 | N10 | H20 | 59.8° | 177.0° |
| H19 | C9 | N10 | H21 | 179.2° | 63.2° |
| H18 | C9 | N10 | H20 | 59.9° | 63.0° |
| H18 | C9 | N10 | H21 | 59.5° | 56.7° |
