CXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O | sing | 1.43Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.48Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| O | C4 | sing | 1.43Å | 1.51Å | |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | C10 | doub | 1.38Å | 1.31Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C | N | sing | 1.47Å | 1.36Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | C2 | 88.0° | 88.4° |
| C3 | O | C4 | 87.9° | 88.3° |
| O | C3 | H3 | 114.5° | 113.4° |
| O | C3 | H4 | 114.5° | 113.4° |
| C3 | C2 | C5 | 114.4° | 114.6° |
| C3 | C2 | C4 | 88.2° | 81.2° |
| C3 | C2 | C1 | 113.8° | 114.6° |
| C2 | C3 | H3 | 114.5° | 113.4° |
| C2 | C3 | H4 | 114.6° | 113.4° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C7 | C6 | H7 | 120.1° | 120.0° |
| C6 | C7 | H8 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C8 | C7 | H8 | 120.3° | 120.0° |
| C7 | C8 | H9 | 119.6° | 120.0° |
| C6 | C5 | C2 | 117.4° | 120.0° |
| C6 | C5 | C10 | 120.4° | 120.0° |
| C5 | C6 | H7 | 120.1° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H9 | 119.6° | 120.0° |
| C8 | C9 | H16 | 120.1° | 120.0° |
| O | C4 | C2 | 88.0° | 88.5° |
| O | C4 | H5 | 114.5° | 113.4° |
| O | C4 | H6 | 114.5° | 113.4° |
| C2 | C5 | C10 | 122.2° | 120.0° |
| C5 | C2 | C4 | 115.4° | 114.6° |
| C5 | C2 | C1 | 110.0° | 113.5° |
| C5 | C10 | C9 | 119.7° | 120.0° |
| C5 | C10 | H10 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | H16 | 120.0° | 120.0° |
| C4 | C2 | C1 | 113.7° | 114.6° |
| C2 | C4 | H5 | 114.5° | 113.4° |
| C2 | C4 | H6 | 114.5° | 113.4° |
| C2 | C1 | C | 114.9° | 109.5° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C2 | C1 | H2 | 108.1° | 109.4° |
| N | C | C1 | 108.6° | 109.5° |
| C | N | H11 | 109.5° | 110.9° |
| C | N | H12 | 109.5° | 111.0° |
| N | C | H14 | 109.7° | 109.6° |
| N | C | H15 | 109.7° | 109.5° |
| C | C1 | H1 | 108.1° | 109.4° |
| C | C1 | H2 | 108.1° | 109.5° |
| C1 | C | H14 | 109.7° | 109.4° |
| C1 | C | H15 | 109.7° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.5° | 112.7° |
| H5 | C4 | H6 | 109.5° | 112.7° |
| H11 | N | H12 | 109.4° | 111.0° |
| H14 | C | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | H3 | 116.2° | 114.9° |
| O | C3 | C2 | H4 | 116.2° | 114.9° |
| O | C3 | C2 | C5 | 138.6° | 86.6° |
| O | C3 | C2 | C4 | 21.3° | 26.5° |
| O | C3 | C2 | C1 | 93.9° | 139.6° |
| O | C3 | H3 | H4 | 130.2° | 130.6° |
| C3 | O | C4 | H5 | 137.5° | 143.1° |
| C3 | O | C4 | H6 | 94.9° | 86.7° |
| C3 | C2 | C5 | C6 | 73.4° | 35.1° |
| C3 | C2 | C5 | C4 | 100.2° | 91.4° |
| C3 | C2 | C5 | C1 | 129.5° | 134.3° |
| C3 | C2 | C5 | C10 | 106.6° | 145.1° |
| C3 | C2 | C4 | C1 | 115.2° | 113.1° |
| C3 | C2 | C1 | C | 14.1° | 83.8° |
| C3 | C2 | C1 | H1 | 134.9° | 36.2° |
| C3 | C2 | C1 | H2 | 106.7° | 156.2° |
| C2 | C3 | H3 | H4 | 130.2° | 130.5° |
| C3 | C2 | C4 | H5 | 136.9° | 141.4° |
| C3 | C2 | C4 | H6 | 95.5° | 88.5° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | C2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.0° | 0.3° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | H16 | 179.9° | 180.0° |
| C6 | C5 | C2 | C10 | 180.0° | 179.8° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C6 | C5 | C2 | C4 | 173.6° | 126.6° |
| C6 | C5 | C2 | C1 | 56.1° | 99.1° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C6 | C5 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.0° | 0.5° |
| C8 | C9 | C10 | H16 | 180.0° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| O | C4 | C2 | C5 | 137.0° | 86.6° |
| O | C4 | C2 | H5 | 116.2° | 114.9° |
| O | C4 | C2 | H6 | 116.2° | 115.0° |
| O | C4 | C2 | C1 | 94.5° | 139.6° |
| C4 | O | C3 | H3 | 95.5° | 86.7° |
| C4 | O | C3 | H4 | 136.8° | 143.0° |
| O | C4 | H5 | H6 | 130.2° | 130.6° |
| C2 | C5 | C10 | C9 | 179.9° | 179.7° |
| C5 | C2 | C4 | C1 | 128.5° | 133.8° |
| C5 | C2 | C1 | C | 144.0° | 50.5° |
| C5 | C2 | C1 | H1 | 95.2° | 170.5° |
| C5 | C2 | C1 | H2 | 23.2° | 69.5° |
| C5 | C2 | C3 | H3 | 22.4° | 158.5° |
| C5 | C2 | C3 | H4 | 105.3° | 28.3° |
| C5 | C2 | C4 | H5 | 106.9° | 28.3° |
| C5 | C2 | C4 | H6 | 20.8° | 158.4° |
| C2 | C5 | C6 | H7 | 0.1° | 0.0° |
| C2 | C5 | C10 | H10 | 0.0° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C5 | C2 | C4 | 6.4° | 53.7° |
| C10 | C5 | C2 | C1 | 123.9° | 80.6° |
| C10 | C5 | C6 | H7 | 180.0° | 179.7° |
| C5 | C10 | C9 | H16 | 179.9° | 179.7° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C4 | C2 | C1 | C | 84.8° | 175.2° |
| C4 | C2 | C1 | H1 | 36.0° | 55.2° |
| C4 | C2 | C1 | H2 | 154.4° | 64.8° |
| C4 | C2 | C3 | H3 | 94.8° | 88.5° |
| C4 | C2 | C3 | H4 | 137.5° | 141.4° |
| C2 | C4 | H5 | H6 | 130.2° | 130.4° |
| C2 | C1 | C | N | 67.6° | 174.6° |
| C2 | C1 | C | H1 | 120.8° | 120.0° |
| C2 | C1 | C | H2 | 120.8° | 120.0° |
| C2 | C1 | H1 | H2 | 117.5° | 120.0° |
| C1 | C2 | C3 | H3 | 150.0° | 24.7° |
| C1 | C2 | C3 | H4 | 22.3° | 105.5° |
| C1 | C2 | C4 | H5 | 21.6° | 105.5° |
| C1 | C2 | C4 | H6 | 149.3° | 24.6° |
| C2 | C1 | C | H14 | 52.3° | 65.3° |
| C2 | C1 | C | H15 | 172.5° | 54.6° |
| N | C | C1 | H14 | 119.9° | 120.1° |
| N | C | C1 | H15 | 119.9° | 120.0° |
| N | C | C1 | H1 | 53.2° | 54.6° |
| N | C | C1 | H2 | 171.6° | 65.4° |
| C | N | H11 | H12 | 120.0° | 123.9° |
| N | C | H14 | H15 | 120.4° | 120.0° |
| C | C1 | H1 | H2 | 117.6° | 120.0° |
| C1 | C | N | H11 | 180.0° | 56.1° |
| C1 | C | N | H12 | 60.0° | 180.0° |
| C1 | C | H14 | H15 | 120.4° | 119.9° |
| H1 | C1 | C | H14 | 173.1° | 174.7° |
| H1 | C1 | C | H15 | 66.7° | 65.4° |
| H2 | C1 | C | H14 | 68.5° | 54.7° |
| H2 | C1 | C | H15 | 51.7° | 174.6° |
| H7 | C6 | C7 | H8 | 0.0° | 0.0° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H9 | C8 | C9 | H16 | 0.0° | 0.0° |
| H10 | C10 | C9 | H16 | 0.0° | 0.0° |
| H11 | N | C | H14 | 60.1° | 63.9° |
| H11 | N | C | H15 | 60.1° | 176.1° |
| H12 | N | C | H14 | 59.9° | 60.0° |
| H12 | N | C | H15 | 179.9° | 60.0° |
