NXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| N5 | C3 | sing | 1.35Å | 1.33Å | |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| C14 | N13 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.38Å | Aromatic |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| N13 | N11 | sing | 1.40Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.08Å | 1.08Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.2° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.4° |
| C1 | C2 | H19 | 108.5° | 109.5° |
| C1 | C2 | H27 | 108.5° | 109.4° |
| C2 | C3 | N5 | 116.3° | 120.0° |
| C2 | C3 | O4 | 120.4° | 120.0° |
| C3 | C2 | H19 | 108.5° | 109.5° |
| C3 | C2 | H27 | 108.5° | 109.5° |
| C3 | N5 | C6 | 121.0° | 120.0° |
| N5 | C3 | O4 | 123.3° | 120.0° |
| C3 | N5 | H20 | 119.5° | 120.0° |
| N5 | C6 | C7 | 111.7° | 109.5° |
| N5 | C6 | H21 | 108.9° | 109.5° |
| N5 | C6 | H22 | 108.9° | 109.5° |
| C6 | N5 | H20 | 119.5° | 120.0° |
| N13 | C14 | C15 | 110.7° | 107.8° |
| C14 | N13 | N11 | 105.6° | 110.1° |
| N13 | C14 | H25 | 124.7° | 126.1° |
| C14 | C15 | C16 | 135.0° | 134.0° |
| C14 | C15 | C10 | 106.1° | 106.3° |
| C15 | C14 | H25 | 124.6° | 126.1° |
| N13 | N11 | C10 | 110.2° | 109.1° |
| N13 | N11 | H12 | 124.9° | 125.4° |
| C15 | C16 | C7 | 120.7° | 119.6° |
| C16 | C15 | C10 | 118.9° | 119.7° |
| C15 | C16 | H26 | 119.6° | 120.2° |
| C16 | C7 | C6 | 120.8° | 119.7° |
| C16 | C7 | C8 | 118.9° | 120.7° |
| C7 | C16 | H26 | 119.7° | 120.2° |
| C15 | C10 | N11 | 107.4° | 106.7° |
| C15 | C10 | C9 | 121.5° | 119.4° |
| C6 | C7 | C8 | 120.3° | 119.7° |
| C7 | C6 | H21 | 108.9° | 109.4° |
| C7 | C6 | H22 | 108.9° | 109.4° |
| C7 | C8 | C9 | 120.5° | 120.8° |
| C7 | C8 | H23 | 119.7° | 119.7° |
| N11 | C10 | C9 | 131.1° | 133.9° |
| C10 | N11 | H12 | 124.9° | 125.5° |
| C10 | C9 | C8 | 119.5° | 119.9° |
| C10 | C9 | H24 | 120.3° | 120.0° |
| C9 | C8 | H23 | 119.7° | 119.6° |
| C8 | C9 | H24 | 120.3° | 120.1° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H1 | 109.5° | 109.5° |
| H18 | C1 | H1 | 109.5° | 109.5° |
| H19 | C2 | H27 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H19 | 120.6° | 120.1° |
| C1 | C2 | C3 | H27 | 120.6° | 119.9° |
| C1 | C2 | C3 | N5 | 145.2° | 180.0° |
| C1 | C2 | C3 | O4 | 35.0° | 0.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H1 | 120.0° | 120.0° |
| C2 | C1 | H18 | H1 | 119.9° | 120.0° |
| C1 | C2 | H19 | H27 | 118.3° | 120.0° |
| C2 | C3 | N5 | O4 | 179.7° | 180.0° |
| C2 | C3 | N5 | C6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H17 | 180.0° | 60.0° |
| C3 | C2 | C1 | H18 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | H19 | H27 | 118.3° | 120.0° |
| C2 | C3 | N5 | H20 | 0.0° | 0.0° |
| C3 | N5 | C6 | H20 | 180.0° | 179.9° |
| C3 | N5 | C6 | C7 | 86.2° | 180.0° |
| N5 | C3 | C2 | H19 | 24.7° | 60.0° |
| N5 | C3 | C2 | H27 | 94.2° | 60.1° |
| C3 | N5 | C6 | H21 | 153.5° | 60.0° |
| C3 | N5 | C6 | H22 | 34.1° | 60.1° |
| C6 | N5 | C3 | O4 | 0.3° | 0.0° |
| N5 | C6 | C7 | C16 | 103.3° | 90.3° |
| N5 | C6 | C7 | H21 | 120.3° | 120.1° |
| N5 | C6 | C7 | H22 | 120.3° | 120.0° |
| N5 | C6 | C7 | C8 | 76.4° | 90.0° |
| N5 | C6 | H21 | H22 | 119.0° | 120.0° |
| N13 | C14 | C15 | H25 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 180.0° | 179.7° |
| N13 | C14 | C15 | C10 | 0.0° | 0.1° |
| C14 | N13 | N11 | C10 | 0.1° | 0.2° |
| C14 | N13 | N11 | H12 | 179.9° | 179.9° |
| C15 | C14 | N13 | N11 | 0.0° | 0.0° |
| C14 | C15 | C16 | C10 | 180.0° | 179.6° |
| C14 | C15 | C16 | C7 | 179.9° | 179.6° |
| C14 | C15 | C10 | N11 | 0.0° | 0.2° |
| C14 | C15 | C10 | C9 | 180.0° | 180.0° |
| C14 | C15 | C16 | H26 | 0.1° | 0.5° |
| O4 | C3 | C2 | H19 | 155.6° | 120.0° |
| O4 | C3 | C2 | H27 | 85.5° | 119.9° |
| O4 | C3 | N5 | H20 | 179.7° | 180.0° |
| N13 | N11 | C10 | C15 | 0.1° | 0.2° |
| N13 | N11 | C10 | H12 | 180.0° | 180.0° |
| N13 | N11 | C10 | C9 | 180.0° | 180.0° |
| N11 | N13 | C14 | H25 | 180.0° | 180.0° |
| C15 | C16 | C7 | H26 | 180.0° | 179.9° |
| C15 | C16 | C7 | C6 | 179.9° | 180.0° |
| C15 | C16 | C7 | C8 | 0.2° | 0.2° |
| C16 | C15 | C10 | N11 | 180.0° | 179.9° |
| C16 | C15 | C10 | C9 | 0.1° | 0.3° |
| C16 | C15 | C14 | H25 | 0.0° | 0.3° |
| C7 | C16 | C15 | C10 | 0.1° | 0.1° |
| C16 | C7 | C6 | C8 | 179.7° | 179.8° |
| C16 | C7 | C8 | C9 | 0.2° | 0.2° |
| C16 | C7 | C6 | H21 | 17.0° | 29.8° |
| C16 | C7 | C6 | H22 | 136.3° | 149.7° |
| C16 | C7 | C8 | H23 | 179.8° | 179.7° |
| C15 | C10 | N11 | C9 | 179.9° | 179.8° |
| C15 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | C15 | C14 | H25 | 180.0° | 179.9° |
| C10 | C15 | C16 | H26 | 179.9° | 179.9° |
| C15 | C10 | C9 | H24 | 179.9° | 179.7° |
| C15 | C10 | N11 | H12 | 179.9° | 179.8° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C6 | H21 | H22 | 119.0° | 119.9° |
| C6 | C7 | C8 | H23 | 0.1° | 0.0° |
| C6 | C7 | C16 | H26 | 0.1° | 0.1° |
| C7 | C6 | N5 | H20 | 93.8° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H23 | 180.0° | 180.0° |
| C8 | C7 | C6 | H21 | 163.3° | 150.0° |
| C8 | C7 | C6 | H22 | 44.0° | 30.0° |
| C8 | C7 | C16 | H26 | 179.8° | 179.7° |
| C7 | C8 | C9 | H24 | 179.9° | 180.0° |
| N11 | C10 | C9 | C8 | 180.0° | 180.0° |
| N11 | C10 | C9 | H24 | 0.0° | 0.1° |
| C10 | C9 | C8 | H24 | 180.0° | 179.9° |
| C10 | C9 | C8 | H23 | 179.9° | 180.0° |
| C9 | C10 | N11 | H12 | 0.0° | 0.0° |
| H17 | C1 | H18 | H1 | 120.0° | 120.0° |
| H17 | C1 | C2 | H19 | 59.4° | 60.0° |
| H17 | C1 | C2 | H27 | 59.4° | 180.0° |
| H18 | C1 | C2 | H19 | 60.6° | 180.0° |
| H18 | C1 | C2 | H27 | 179.5° | 60.0° |
| H1 | C1 | C2 | H19 | 179.5° | 60.0° |
| H1 | C1 | C2 | H27 | 60.6° | 60.1° |
| H21 | C6 | N5 | H20 | 26.5° | 120.0° |
| H22 | C6 | N5 | H20 | 145.8° | 120.0° |
| H23 | C8 | C9 | H24 | 0.1° | 0.0° |
