NYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.34Å | |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C11 | C2 | sing | 1.51Å | 1.50Å | |
| C11 | N10 | sing | 1.48Å | 1.47Å | |
| C2 | N3 | sing | 1.35Å | 1.30Å | |
| C12 | N10 | sing | 1.35Å | 1.37Å | |
| C12 | C14 | sing | 1.47Å | 1.53Å | |
| N10 | C9 | sing | 1.40Å | 1.43Å | |
| C15 | C14 | doub | 1.33Å | 1.45Å | |
| N3 | C4 | sing | 1.40Å | 1.39Å | |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C11 | 107.3° | 119.6° |
| O1 | C2 | N3 | 128.4° | 119.6° |
| O13 | C12 | N10 | 120.9° | 120.0° |
| O13 | C12 | C14 | 119.9° | 120.0° |
| C2 | C11 | N10 | 110.1° | 108.8° |
| C11 | C2 | N3 | 124.2° | 120.8° |
| C2 | C11 | H21 | 109.3° | 109.5° |
| C2 | C11 | H22 | 109.3° | 109.5° |
| C11 | N10 | C12 | 118.5° | 121.3° |
| C11 | N10 | C9 | 114.8° | 117.6° |
| N10 | C11 | H21 | 109.3° | 109.3° |
| N10 | C11 | H22 | 109.3° | 110.0° |
| C2 | N3 | C4 | 116.1° | 120.7° |
| C2 | N3 | H1 | 122.0° | 119.7° |
| N10 | C12 | C14 | 119.2° | 120.0° |
| C12 | N10 | C9 | 126.6° | 121.1° |
| C12 | C14 | C15 | 112.1° | 120.0° |
| C12 | C14 | H23 | 123.9° | 120.0° |
| N10 | C9 | C4 | 116.8° | 118.7° |
| N10 | C9 | C8 | 123.5° | 121.1° |
| C14 | C15 | H25 | 120.0° | 120.0° |
| C14 | C15 | H24 | 120.0° | 120.0° |
| C15 | C14 | H23 | 123.9° | 120.0° |
| N3 | C4 | C9 | 121.7° | 119.5° |
| N3 | C4 | C5 | 118.9° | 120.8° |
| C4 | N3 | H1 | 122.0° | 119.6° |
| C4 | C9 | C8 | 119.6° | 120.2° |
| C9 | C4 | C5 | 119.3° | 119.6° |
| C9 | C8 | C7 | 120.5° | 119.7° |
| C9 | C8 | H20 | 119.8° | 120.2° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H17 | 119.7° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.2° |
| C8 | C7 | H19 | 120.0° | 119.9° |
| C7 | C8 | H20 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.4° |
| C6 | C5 | H17 | 119.6° | 120.1° |
| C5 | C6 | H18 | 120.0° | 119.8° |
| C7 | C6 | H18 | 120.0° | 119.9° |
| C6 | C7 | H19 | 120.0° | 119.9° |
| H25 | C15 | H24 | 120.0° | 120.0° |
| H21 | C11 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C11 | N3 | 179.5° | 179.9° |
| O1 | C2 | C11 | N10 | 166.4° | 150.7° |
| O1 | C2 | N3 | C4 | 160.6° | 177.7° |
| O1 | C2 | N3 | H1 | 19.4° | 2.6° |
| O1 | C2 | C11 | H21 | 73.5° | 31.2° |
| O1 | C2 | C11 | H22 | 46.3° | 89.1° |
| O13 | C12 | N10 | C11 | 14.5° | 179.6° |
| O13 | C12 | N10 | C14 | 179.9° | 180.0° |
| O13 | C12 | N10 | C9 | 161.3° | 0.0° |
| O13 | C12 | C14 | C15 | 2.3° | 0.0° |
| O13 | C12 | C14 | H23 | 177.7° | 180.0° |
| C2 | C11 | N10 | H21 | 120.1° | 119.6° |
| C2 | C11 | N10 | H22 | 120.1° | 120.0° |
| C2 | C11 | N10 | C12 | 136.6° | 137.9° |
| C2 | C11 | N10 | C9 | 39.7° | 42.6° |
| C11 | C2 | N3 | C4 | 18.8° | 2.4° |
| C11 | C2 | N3 | H1 | 161.2° | 177.3° |
| C2 | C11 | H21 | H22 | 119.7° | 120.2° |
| N10 | C11 | C2 | N3 | 14.1° | 29.4° |
| C11 | N10 | C12 | C9 | 175.8° | 179.5° |
| C11 | N10 | C12 | C14 | 165.4° | 0.5° |
| C11 | N10 | C9 | C4 | 34.0° | 29.9° |
| C11 | N10 | C9 | C8 | 144.3° | 150.2° |
| N10 | C11 | H21 | H22 | 119.7° | 120.6° |
| C2 | N3 | C4 | H1 | 180.0° | 179.7° |
| C2 | N3 | C4 | C9 | 27.3° | 14.3° |
| C2 | N3 | C4 | C5 | 151.9° | 165.8° |
| N3 | C2 | C11 | H21 | 106.0° | 148.9° |
| N3 | C2 | C11 | H22 | 134.2° | 90.9° |
| N10 | C12 | C14 | C15 | 177.8° | 180.0° |
| C12 | N10 | C9 | C4 | 141.9° | 150.6° |
| C12 | N10 | C9 | C8 | 39.7° | 29.3° |
| N10 | C12 | C14 | H23 | 2.2° | 0.0° |
| C12 | N10 | C11 | H21 | 103.3° | 18.3° |
| C12 | N10 | C11 | H22 | 16.5° | 102.1° |
| C14 | C12 | N10 | C9 | 18.8° | 180.0° |
| C12 | C14 | C15 | H23 | 180.0° | 180.0° |
| C12 | C14 | C15 | H25 | 0.0° | 180.0° |
| C12 | C14 | C15 | H24 | 180.0° | 0.0° |
| N10 | C9 | C4 | N3 | 0.5° | 0.3° |
| N10 | C9 | C4 | C8 | 178.5° | 179.9° |
| N10 | C9 | C4 | C5 | 178.8° | 179.7° |
| N10 | C9 | C8 | C7 | 179.2° | 179.8° |
| N10 | C9 | C8 | H20 | 0.8° | 0.2° |
| C9 | N10 | C11 | H21 | 80.4° | 162.2° |
| C9 | N10 | C11 | H22 | 159.8° | 77.4° |
| C14 | C15 | H25 | H24 | 180.0° | 180.0° |
| N3 | C4 | C9 | C5 | 179.3° | 180.0° |
| N3 | C4 | C9 | C8 | 178.9° | 179.6° |
| N3 | C4 | C5 | C6 | 179.5° | 179.7° |
| N3 | C4 | C5 | H17 | 0.5° | 0.2° |
| C4 | C9 | C8 | C7 | 0.9° | 0.3° |
| C9 | C4 | C5 | C6 | 0.2° | 0.2° |
| C9 | C4 | N3 | H1 | 152.7° | 166.0° |
| C9 | C4 | C5 | H17 | 179.8° | 179.8° |
| C4 | C9 | C8 | H20 | 179.1° | 179.8° |
| C8 | C9 | C4 | C5 | 0.3° | 0.4° |
| C9 | C8 | C7 | H20 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.8° | 0.1° |
| C9 | C8 | C7 | H19 | 179.2° | 180.0° |
| C4 | C5 | C6 | H17 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | N3 | H1 | 28.0° | 14.0° |
| C4 | C5 | C6 | H18 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H19 | 180.0° | 179.9° |
| C8 | C7 | C6 | H18 | 179.7° | 179.9° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| C5 | C6 | C7 | H19 | 179.7° | 179.9° |
| C7 | C6 | C5 | H17 | 179.8° | 180.0° |
| C6 | C7 | C8 | H20 | 179.2° | 180.0° |
| H17 | C5 | C6 | H18 | 0.2° | 0.1° |
| H18 | C6 | C7 | H19 | 0.3° | 0.2° |
| H19 | C7 | C8 | H20 | 0.8° | 0.1° |
| H25 | C15 | C14 | H23 | 180.0° | 0.0° |
| H24 | C15 | C14 | H23 | 0.0° | 180.0° |
