NTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | N3 | sing | 1.48Å | 1.46Å | |
| C10 | O1 | sing | 1.44Å | 1.43Å | |
| N3 | C5 | sing | 1.39Å | 1.38Å | |
| N3 | C7 | sing | 1.40Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C9 | sing | 1.44Å | 1.43Å | |
| C6 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | N1 | trip | 1.14Å | 1.15Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N3 | 113.6° | 108.5° |
| C11 | C10 | O1 | 109.0° | 111.9° |
| C11 | C10 | H7 | 109.6° | 109.0° |
| C11 | C10 | H8 | 109.6° | 109.0° |
| C10 | C11 | H9 | 108.4° | 109.7° |
| C10 | C11 | H10 | 108.4° | 109.7° |
| C11 | N3 | C5 | 122.3° | 111.0° |
| C11 | N3 | C7 | 115.8° | 114.4° |
| N3 | C11 | H9 | 108.5° | 109.6° |
| N3 | C11 | H10 | 108.5° | 109.6° |
| C10 | O1 | C9 | 119.4° | 116.1° |
| O1 | C10 | H7 | 109.6° | 109.0° |
| O1 | C10 | H8 | 109.6° | 109.0° |
| C5 | N3 | C7 | 121.9° | 111.0° |
| N3 | C5 | C4 | 121.9° | 120.4° |
| N3 | C5 | C6 | 120.7° | 120.4° |
| N3 | C7 | C8 | 115.0° | 111.5° |
| N3 | C7 | H3 | 108.1° | 109.1° |
| N3 | C7 | H4 | 108.0° | 109.1° |
| C5 | C4 | C3 | 119.7° | 118.4° |
| C4 | C5 | C6 | 117.4° | 119.2° |
| C5 | C4 | H1 | 120.1° | 120.8° |
| C4 | C3 | C2 | 118.8° | 119.1° |
| C3 | C4 | H1 | 120.1° | 120.7° |
| C4 | C3 | H11 | 120.6° | 120.4° |
| C5 | C6 | N2 | 123.0° | 120.8° |
| C5 | C6 | H2 | 118.5° | 119.6° |
| C7 | C8 | C9 | 113.8° | 109.1° |
| C8 | C7 | H3 | 108.1° | 109.0° |
| C8 | C7 | H4 | 108.1° | 109.1° |
| C7 | C8 | H5 | 108.4° | 109.5° |
| C7 | C8 | H6 | 108.4° | 109.5° |
| C8 | C9 | O1 | 111.3° | 112.8° |
| C9 | C8 | H5 | 108.4° | 109.5° |
| C9 | C8 | H6 | 108.4° | 109.5° |
| C8 | C9 | H12 | 109.0° | 108.8° |
| C8 | C9 | H13 | 109.0° | 108.8° |
| C3 | C2 | N2 | 122.2° | 120.7° |
| C3 | C2 | C1 | 121.3° | 119.6° |
| C2 | C3 | H11 | 120.6° | 120.5° |
| O1 | C9 | H12 | 109.0° | 108.8° |
| O1 | C9 | H13 | 109.0° | 108.8° |
| C6 | N2 | C2 | 118.8° | 121.7° |
| N2 | C6 | H2 | 118.5° | 119.6° |
| N2 | C2 | C1 | 116.5° | 119.6° |
| C2 | C1 | N1 | 175.7° | 180.0° |
| H3 | C7 | H4 | 109.5° | 109.0° |
| H5 | C8 | H6 | 109.5° | 109.6° |
| H7 | C10 | H8 | 109.5° | 109.0° |
| H9 | C11 | H10 | 109.4° | 109.8° |
| H12 | C9 | H13 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N3 | H9 | 120.6° | 119.7° |
| C10 | C11 | N3 | H10 | 120.6° | 119.7° |
| C11 | C10 | O1 | H7 | 119.9° | 120.6° |
| C11 | C10 | O1 | H8 | 119.9° | 120.6° |
| C10 | C11 | N3 | C5 | 108.2° | 153.0° |
| C10 | C11 | N3 | C7 | 71.9° | 80.4° |
| C11 | C10 | O1 | C9 | 83.4° | 40.7° |
| C11 | C10 | H7 | H8 | 120.2° | 118.8° |
| C10 | C11 | H9 | H10 | 118.1° | 120.6° |
| N3 | C11 | C10 | O1 | 4.8° | 93.4° |
| C11 | N3 | C5 | C7 | 179.9° | 128.5° |
| C11 | N3 | C5 | C4 | 7.4° | 51.5° |
| C11 | N3 | C5 | C6 | 172.9° | 128.4° |
| C11 | N3 | C7 | C8 | 40.3° | 61.2° |
| C11 | N3 | C7 | H3 | 161.1° | 178.3° |
| C11 | N3 | C7 | H4 | 80.5° | 59.3° |
| N3 | C11 | C10 | H7 | 115.2° | 146.1° |
| N3 | C11 | C10 | H8 | 124.7° | 27.2° |
| N3 | C11 | H9 | H10 | 118.1° | 120.5° |
| C10 | O1 | C9 | C8 | 41.3° | 41.3° |
| O1 | C10 | H7 | H8 | 120.2° | 118.8° |
| O1 | C10 | C11 | H9 | 115.9° | 26.3° |
| O1 | C10 | C11 | H10 | 125.4° | 146.9° |
| C10 | O1 | C9 | H12 | 161.6° | 162.2° |
| C10 | O1 | C9 | H13 | 79.0° | 79.5° |
| N3 | C5 | C4 | C6 | 179.8° | 179.9° |
| N3 | C5 | C4 | C3 | 179.7° | 180.0° |
| C5 | N3 | C7 | C8 | 139.8° | 172.1° |
| N3 | C5 | C6 | N2 | 179.7° | 180.0° |
| N3 | C5 | C4 | H1 | 0.3° | 0.3° |
| N3 | C5 | C6 | H2 | 0.3° | 0.1° |
| C5 | N3 | C7 | H3 | 19.0° | 51.7° |
| C5 | N3 | C7 | H4 | 99.4° | 67.3° |
| C5 | N3 | C11 | H9 | 12.4° | 87.3° |
| C5 | N3 | C11 | H10 | 131.2° | 33.3° |
| C7 | N3 | C5 | C4 | 172.7° | 180.0° |
| C7 | N3 | C5 | C6 | 7.1° | 0.1° |
| N3 | C7 | C8 | H3 | 120.8° | 120.5° |
| N3 | C7 | C8 | H4 | 120.8° | 120.5° |
| N3 | C7 | C8 | C9 | 48.6° | 75.4° |
| N3 | C7 | H3 | H4 | 117.5° | 119.1° |
| N3 | C7 | C8 | H5 | 169.2° | 44.5° |
| N3 | C7 | C8 | H6 | 72.1° | 164.7° |
| C7 | N3 | C11 | H9 | 167.5° | 39.3° |
| C7 | N3 | C11 | H10 | 48.7° | 159.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C5 | C6 | N2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H11 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | N2 | 0.4° | 0.1° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C5 | C6 | N2 | H2 | 180.0° | 180.0° |
| C5 | C6 | N2 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | H1 | 179.5° | 179.8° |
| C7 | C8 | C9 | H5 | 120.6° | 119.9° |
| C7 | C8 | C9 | H6 | 120.7° | 119.9° |
| C7 | C8 | C9 | O1 | 51.3° | 91.5° |
| C8 | C7 | H3 | H4 | 117.5° | 119.0° |
| C7 | C8 | H5 | H6 | 118.0° | 120.2° |
| C7 | C8 | C9 | H12 | 69.0° | 147.6° |
| C7 | C8 | C9 | H13 | 171.6° | 29.3° |
| C8 | C9 | O1 | H12 | 120.3° | 120.8° |
| C8 | C9 | O1 | H13 | 120.3° | 120.8° |
| C9 | C8 | C7 | H3 | 72.2° | 164.1° |
| C9 | C8 | C7 | H4 | 169.4° | 45.1° |
| C9 | C8 | H5 | H6 | 118.0° | 120.2° |
| C8 | C9 | H12 | H13 | 119.1° | 118.4° |
| C3 | C2 | N2 | C6 | 0.2° | 0.1° |
| C3 | C2 | N2 | C1 | 179.7° | 179.9° |
| C3 | C2 | C1 | N1 | 104.7° | 99.2° |
| C2 | C3 | C4 | H1 | 179.3° | 179.8° |
| O1 | C9 | C8 | H5 | 172.0° | 28.3° |
| O1 | C9 | C8 | H6 | 69.3° | 148.6° |
| C9 | O1 | C10 | H7 | 36.6° | 161.3° |
| C9 | O1 | C10 | H8 | 156.7° | 79.8° |
| O1 | C9 | H12 | H13 | 119.2° | 118.3° |
| C6 | N2 | C2 | C1 | 179.6° | 180.0° |
| N2 | C2 | C1 | N1 | 75.1° | 80.7° |
| C2 | N2 | C6 | H2 | 179.6° | 180.0° |
| N2 | C2 | C3 | H11 | 179.6° | 180.0° |
| C1 | C2 | C3 | H11 | 0.1° | 0.1° |
| H1 | C4 | C3 | H11 | 0.7° | 0.3° |
| H3 | C7 | C8 | H5 | 48.4° | 76.0° |
| H3 | C7 | C8 | H6 | 167.1° | 44.2° |
| H4 | C7 | C8 | H5 | 70.0° | 165.0° |
| H4 | C7 | C8 | H6 | 48.7° | 74.8° |
| H5 | C8 | C9 | H12 | 51.7° | 92.5° |
| H5 | C8 | C9 | H13 | 67.8° | 149.1° |
| H6 | C8 | C9 | H12 | 170.4° | 27.7° |
| H6 | C8 | C9 | H13 | 50.9° | 90.6° |
| H7 | C10 | C11 | H9 | 124.2° | 94.3° |
| H7 | C10 | C11 | H10 | 5.5° | 26.3° |
| H8 | C10 | C11 | H9 | 4.1° | 146.9° |
| H8 | C10 | C11 | H10 | 114.7° | 92.5° |
