N3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C11 | sing | 1.51Å | 1.52Å | |
| N10 | C11 | sing | 1.35Å | 1.33Å | |
| N10 | C9 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.36Å | Aromatic |
| C4 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C5 | C16 | doub | 1.41Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| N10 | H25 | sing | 0.97Å | 1.00Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C11 | 113.8° | 109.5° |
| C14 | C13 | H26 | 108.4° | 109.4° |
| C14 | C13 | H30 | 108.4° | 109.5° |
| C13 | C14 | H28 | 109.5° | 109.5° |
| C13 | C14 | H1 | 109.5° | 109.4° |
| C13 | C14 | H27 | 109.5° | 109.5° |
| C13 | C11 | N10 | 116.0° | 120.0° |
| C13 | C11 | O12 | 121.0° | 120.0° |
| C11 | C13 | H26 | 108.4° | 109.5° |
| C11 | C13 | H30 | 108.4° | 109.4° |
| C11 | N10 | C9 | 121.4° | 120.0° |
| N10 | C11 | O12 | 123.0° | 120.0° |
| C11 | N10 | H25 | 119.3° | 120.0° |
| N10 | C9 | C8 | 113.0° | 109.4° |
| C9 | N10 | H25 | 119.3° | 120.0° |
| N10 | C9 | H23 | 108.6° | 109.5° |
| N10 | C9 | H24 | 108.6° | 109.4° |
| C7 | C6 | C5 | 119.9° | 119.6° |
| C6 | C7 | C8 | 120.9° | 120.6° |
| C7 | C6 | H21 | 120.0° | 120.2° |
| C6 | C7 | H22 | 119.6° | 119.7° |
| C6 | C5 | C4 | 135.4° | 134.0° |
| C6 | C5 | C16 | 118.9° | 119.7° |
| C5 | C6 | H21 | 120.1° | 120.2° |
| C7 | C8 | C9 | 120.6° | 119.6° |
| C7 | C8 | C15 | 118.9° | 120.8° |
| C8 | C7 | H22 | 119.5° | 119.7° |
| C5 | C4 | N3 | 112.2° | 107.8° |
| C4 | C5 | C16 | 105.6° | 106.3° |
| C5 | C4 | H20 | 123.9° | 126.1° |
| C4 | N3 | N2 | 104.8° | 110.0° |
| N3 | C4 | H20 | 123.9° | 126.1° |
| C5 | C16 | C15 | 121.7° | 119.4° |
| C5 | C16 | N2 | 107.0° | 106.8° |
| N3 | N2 | C16 | 110.3° | 109.1° |
| N3 | N2 | C1 | 120.0° | 125.4° |
| C9 | C8 | C15 | 120.5° | 119.6° |
| C8 | C9 | H23 | 108.6° | 109.5° |
| C8 | C9 | H24 | 108.6° | 109.5° |
| C8 | C15 | C16 | 119.7° | 119.9° |
| C8 | C15 | H29 | 120.2° | 120.1° |
| C15 | C16 | N2 | 131.3° | 133.8° |
| C16 | C15 | H29 | 120.2° | 120.1° |
| C16 | N2 | C1 | 129.7° | 125.5° |
| N2 | C1 | H18 | 109.5° | 109.5° |
| N2 | C1 | H19 | 109.5° | 109.5° |
| N2 | C1 | H17 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.4° | 109.5° |
| H18 | C1 | H17 | 109.4° | 109.5° |
| H19 | C1 | H17 | 109.5° | 109.5° |
| H26 | C13 | H30 | 109.4° | 109.5° |
| H28 | C14 | H1 | 109.5° | 109.4° |
| H28 | C14 | H27 | 109.4° | 109.5° |
| H1 | C14 | H27 | 109.5° | 109.5° |
| H23 | C9 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C11 | H26 | 120.6° | 120.0° |
| C14 | C13 | C11 | H30 | 120.7° | 120.0° |
| C14 | C13 | C11 | N10 | 154.2° | 180.0° |
| C14 | C13 | C11 | O12 | 25.2° | 0.0° |
| C14 | C13 | H26 | H30 | 118.0° | 120.0° |
| C13 | C14 | H28 | H1 | 120.0° | 120.0° |
| C13 | C14 | H28 | H27 | 120.0° | 120.1° |
| C13 | C14 | H1 | H27 | 120.0° | 120.0° |
| C13 | C11 | N10 | O12 | 179.4° | 180.0° |
| C13 | C11 | N10 | C9 | 173.3° | 180.0° |
| C11 | C13 | H26 | H30 | 118.0° | 120.0° |
| C11 | C13 | C14 | H28 | 180.0° | 179.9° |
| C11 | C13 | C14 | H1 | 60.0° | 60.0° |
| C11 | C13 | C14 | H27 | 60.0° | 60.0° |
| C13 | C11 | N10 | H25 | 6.7° | 0.0° |
| C11 | N10 | C9 | H25 | 180.0° | 180.0° |
| C11 | N10 | C9 | C8 | 113.5° | 180.0° |
| N10 | C11 | C13 | H26 | 33.5° | 60.0° |
| N10 | C11 | C13 | H30 | 85.2° | 60.0° |
| C11 | N10 | C9 | H23 | 126.0° | 60.0° |
| C11 | N10 | C9 | H24 | 7.0° | 60.0° |
| N10 | C9 | C8 | C7 | 103.5° | 90.0° |
| C9 | N10 | C11 | O12 | 7.3° | 0.0° |
| N10 | C9 | C8 | H23 | 120.5° | 120.0° |
| N10 | C9 | C8 | H24 | 120.5° | 119.9° |
| N10 | C9 | C8 | C15 | 76.5° | 90.1° |
| N10 | C9 | H23 | H24 | 118.4° | 120.0° |
| C7 | C6 | C5 | H21 | 180.0° | 180.0° |
| C6 | C7 | C8 | H22 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 180.0° | 179.6° |
| C7 | C6 | C5 | C16 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C15 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | C16 | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 180.0° | 179.7° |
| C6 | C5 | C16 | C15 | 0.1° | 0.0° |
| C6 | C5 | C16 | N2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H22 | 180.0° | 180.0° |
| C6 | C5 | C4 | H20 | 0.0° | 0.3° |
| C7 | C8 | C9 | C15 | 180.0° | 180.0° |
| C7 | C8 | C15 | C16 | 0.1° | 0.0° |
| C8 | C7 | C6 | H21 | 180.0° | 180.0° |
| C7 | C8 | C15 | H29 | 179.9° | 180.0° |
| C7 | C8 | C9 | H23 | 17.0° | 150.0° |
| C7 | C8 | C9 | H24 | 136.0° | 29.9° |
| C5 | C4 | N3 | H20 | 180.0° | 180.0° |
| C5 | C4 | N3 | N2 | 0.0° | 0.2° |
| C4 | C5 | C16 | C15 | 180.0° | 179.7° |
| C4 | C5 | C16 | N2 | 0.1° | 0.2° |
| C4 | C5 | C6 | H21 | 0.0° | 0.4° |
| N3 | C4 | C5 | C16 | 0.1° | 0.0° |
| C4 | N3 | N2 | C16 | 0.1° | 0.3° |
| C4 | N3 | N2 | C1 | 180.0° | 180.0° |
| O12 | C11 | C13 | H26 | 145.9° | 120.0° |
| O12 | C11 | C13 | H30 | 95.4° | 120.0° |
| O12 | C11 | N10 | H25 | 172.7° | 180.0° |
| C5 | C16 | N2 | N3 | 0.1° | 0.3° |
| C5 | C16 | C15 | C8 | 0.1° | 0.0° |
| C5 | C16 | C15 | N2 | 179.9° | 179.9° |
| C5 | C16 | N2 | C1 | 180.0° | 180.0° |
| C16 | C5 | C6 | H21 | 179.9° | 180.0° |
| C5 | C16 | C15 | H29 | 179.9° | 180.0° |
| C16 | C5 | C4 | H20 | 180.0° | 180.0° |
| N3 | N2 | C16 | C15 | 180.0° | 179.6° |
| N3 | N2 | C16 | C1 | 179.9° | 179.7° |
| N3 | N2 | C1 | H18 | 0.0° | 89.7° |
| N3 | N2 | C1 | H19 | 120.0° | 30.4° |
| N3 | N2 | C1 | H17 | 120.0° | 150.4° |
| N2 | N3 | C4 | H20 | 180.0° | 179.8° |
| C9 | C8 | C15 | C16 | 179.9° | 179.9° |
| C9 | C8 | C7 | H22 | 0.0° | 0.0° |
| C9 | C8 | C15 | H29 | 0.1° | 0.0° |
| C8 | C9 | N10 | H25 | 66.5° | 0.0° |
| C8 | C9 | H23 | H24 | 118.4° | 120.0° |
| C8 | C15 | C16 | H29 | 180.0° | 179.9° |
| C8 | C15 | C16 | N2 | 180.0° | 180.0° |
| C15 | C8 | C7 | H22 | 180.0° | 180.0° |
| C15 | C8 | C9 | H23 | 163.0° | 30.0° |
| C15 | C8 | C9 | H24 | 44.0° | 150.0° |
| C15 | C16 | N2 | C1 | 0.1° | 0.1° |
| C16 | N2 | C1 | H18 | 179.9° | 90.0° |
| C16 | N2 | C1 | H19 | 60.1° | 150.0° |
| C16 | N2 | C1 | H17 | 59.9° | 30.0° |
| N2 | C16 | C15 | H29 | 0.0° | 0.1° |
| N2 | C1 | H18 | H19 | 120.0° | 120.0° |
| N2 | C1 | H18 | H17 | 120.0° | 119.9° |
| N2 | C1 | H19 | H17 | 120.0° | 119.9° |
| H18 | C1 | H19 | H17 | 120.0° | 120.1° |
| H21 | C6 | C7 | H22 | 0.1° | 0.0° |
| H26 | C13 | C14 | H28 | 59.4° | 60.1° |
| H26 | C13 | C14 | H1 | 60.6° | 180.0° |
| H26 | C13 | C14 | H27 | 179.3° | 60.0° |
| H30 | C13 | C14 | H28 | 59.3° | 60.0° |
| H30 | C13 | C14 | H1 | 179.3° | 60.0° |
| H30 | C13 | C14 | H27 | 60.6° | 180.0° |
| H28 | C14 | H1 | H27 | 120.0° | 120.0° |
| H25 | N10 | C9 | H23 | 54.0° | 120.0° |
| H25 | N10 | C9 | H24 | 173.0° | 120.0° |
