X3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C10 | sing | 1.34Å | 1.40Å | |
| O09 | C07 | doub | 1.22Å | 1.19Å | |
| C10 | C11 | sing | 1.50Å | 1.52Å | |
| C10 | C08 | doub | 1.38Å | 1.52Å | |
| CL1 | C05 | sing | 1.74Å | 1.78Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.47Å | 1.51Å | |
| C07 | C06 | sing | 1.48Å | 1.52Å | |
| C08 | C14 | sing | 1.47Å | 1.51Å | |
| C05 | C06 | doub | 1.40Å | 1.53Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.53Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | doub | 1.39Å | 1.55Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.55Å | Aromatic |
| C14 | C13 | sing | 1.52Å | 1.52Å | |
| C14 | O16 | doub | 1.21Å | 1.19Å | |
| C03 | C02 | sing | 1.41Å | 1.46Å | Aromatic |
| C03 | C20 | sing | 1.48Å | 1.51Å | |
| C02 | N17 | sing | 1.39Å | 1.46Å | |
| O22 | C20 | doub | 1.22Å | 1.18Å | |
| C20 | N19 | sing | 1.35Å | 1.47Å | |
| N17 | C24 | sing | 1.46Å | 1.44Å | |
| N17 | C18 | sing | 1.34Å | 1.48Å | |
| N19 | C18 | sing | 1.34Å | 1.50Å | |
| N19 | C25 | sing | 1.40Å | 1.45Å | |
| C18 | O23 | doub | 1.22Å | 1.18Å | |
| C26 | C25 | doub | 1.36Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.37Å | Aromatic |
| C25 | N29 | sing | 1.35Å | 1.32Å | Aromatic |
| C30 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | N28 | doub | 1.31Å | 1.33Å | Aromatic |
| N29 | N28 | sing | 1.40Å | 1.39Å | Aromatic |
| N29 | C31 | sing | 1.47Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O15 | H13 | sing | 0.97Å | 0.95Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C10 | C11 | 119.9° | 118.8° |
| O15 | C10 | C08 | 120.2° | 118.7° |
| C10 | O15 | H13 | 109.5° | 117.0° |
| O09 | C07 | C08 | 117.7° | 120.0° |
| O09 | C07 | C06 | 118.7° | 120.0° |
| C11 | C10 | C08 | 119.9° | 122.5° |
| C10 | C11 | C12 | 115.3° | 111.1° |
| C10 | C11 | H9 | 108.0° | 109.2° |
| C10 | C11 | H10 | 108.0° | 109.1° |
| C10 | C08 | C07 | 118.2° | 120.0° |
| C10 | C08 | C14 | 119.4° | 120.1° |
| CL1 | C05 | C06 | 119.4° | 119.9° |
| CL1 | C05 | C04 | 119.7° | 119.9° |
| C11 | C12 | C13 | 116.3° | 109.2° |
| C12 | C11 | H9 | 108.0° | 109.2° |
| C12 | C11 | H10 | 108.0° | 109.1° |
| C11 | C12 | H11 | 107.8° | 109.5° |
| C11 | C12 | H12 | 107.7° | 109.5° |
| C08 | C07 | C06 | 123.6° | 120.0° |
| C07 | C08 | C14 | 121.6° | 119.9° |
| C07 | C06 | C05 | 123.6° | 119.9° |
| C07 | C06 | C01 | 117.2° | 119.8° |
| C08 | C14 | C13 | 116.2° | 117.6° |
| C08 | C14 | O16 | 121.4° | 121.2° |
| C06 | C05 | C04 | 120.9° | 120.3° |
| C05 | C06 | C01 | 119.2° | 120.3° |
| C05 | C04 | C03 | 119.0° | 119.7° |
| C05 | C04 | H8 | 120.5° | 120.1° |
| C06 | C01 | C02 | 119.0° | 119.7° |
| C06 | C01 | H7 | 120.5° | 120.2° |
| C12 | C13 | C14 | 111.1° | 107.5° |
| C12 | C13 | H1 | 109.1° | 109.9° |
| C12 | C13 | H2 | 109.1° | 109.9° |
| C13 | C12 | H11 | 107.7° | 109.5° |
| C13 | C12 | H12 | 107.7° | 109.5° |
| C04 | C03 | C02 | 119.6° | 120.3° |
| C04 | C03 | C20 | 121.0° | 121.5° |
| C03 | C04 | H8 | 120.5° | 120.2° |
| C01 | C02 | C03 | 122.3° | 119.8° |
| C01 | C02 | N17 | 116.7° | 121.4° |
| C02 | C01 | H7 | 120.5° | 120.2° |
| C13 | C14 | O16 | 122.5° | 121.2° |
| C14 | C13 | H1 | 109.1° | 109.9° |
| C14 | C13 | H2 | 109.1° | 109.9° |
| C02 | C03 | C20 | 119.4° | 118.1° |
| C03 | C02 | N17 | 121.1° | 118.8° |
| C03 | C20 | O22 | 118.9° | 120.8° |
| C03 | C20 | N19 | 120.0° | 118.3° |
| C02 | N17 | C24 | 118.2° | 119.7° |
| C02 | N17 | C18 | 120.2° | 120.6° |
| O22 | C20 | N19 | 121.1° | 120.9° |
| C20 | N19 | C18 | 119.7° | 121.3° |
| C20 | N19 | C25 | 120.7° | 119.3° |
| C24 | N17 | C18 | 121.6° | 119.7° |
| N17 | C24 | H3 | 109.5° | 109.5° |
| N17 | C24 | H4 | 109.4° | 109.4° |
| N17 | C24 | H5 | 109.5° | 109.4° |
| N17 | C18 | N19 | 119.7° | 122.8° |
| N17 | C18 | O23 | 119.6° | 118.5° |
| C18 | N19 | C25 | 119.6° | 119.4° |
| N19 | C18 | O23 | 120.7° | 118.6° |
| N19 | C25 | C26 | 122.7° | 126.2° |
| N19 | C25 | N29 | 129.7° | 126.2° |
| C25 | C26 | C27 | 108.5° | 107.8° |
| C26 | C25 | N29 | 107.7° | 107.6° |
| C25 | C26 | H6 | 125.8° | 126.1° |
| C26 | C27 | C30 | 126.1° | 125.8° |
| C26 | C27 | N28 | 107.6° | 108.4° |
| C27 | C26 | H6 | 125.7° | 126.1° |
| C25 | N29 | N28 | 108.2° | 107.9° |
| C25 | N29 | C31 | 126.0° | 126.0° |
| C30 | C27 | N28 | 126.3° | 125.8° |
| C27 | C30 | H14 | 109.5° | 109.5° |
| C27 | C30 | H15 | 109.5° | 109.5° |
| C27 | C30 | H16 | 109.4° | 109.4° |
| C27 | N28 | N29 | 108.0° | 108.4° |
| N28 | N29 | C31 | 125.8° | 126.1° |
| N29 | C31 | H17 | 109.5° | 109.5° |
| N29 | C31 | H18 | 109.5° | 109.4° |
| N29 | C31 | H19 | 109.4° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.9° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H3 | C24 | H5 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.1° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H14 | C30 | H16 | 109.5° | 109.5° |
| H15 | C30 | H16 | 109.4° | 109.5° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H17 | C31 | H19 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C10 | C11 | C08 | 179.0° | 179.7° |
| O15 | C10 | C11 | C12 | 173.6° | 158.2° |
| O15 | C10 | C08 | C07 | 4.9° | 0.3° |
| O15 | C10 | C08 | C14 | 165.3° | 179.7° |
| O15 | C10 | C11 | H9 | 52.8° | 81.3° |
| O15 | C10 | C11 | H10 | 65.5° | 37.9° |
| O09 | C07 | C08 | C10 | 12.3° | 66.9° |
| O09 | C07 | C08 | C06 | 179.1° | 180.0° |
| O09 | C07 | C08 | C14 | 177.8° | 113.2° |
| O09 | C07 | C06 | C05 | 108.4° | 4.9° |
| O09 | C07 | C06 | C01 | 70.1° | 175.1° |
| C10 | C11 | C12 | H9 | 120.9° | 120.5° |
| C10 | C11 | C12 | H10 | 120.8° | 120.3° |
| C11 | C10 | C08 | C07 | 176.1° | 179.4° |
| C11 | C10 | C08 | C14 | 13.7° | 0.6° |
| C10 | C11 | C12 | C13 | 28.8° | 53.5° |
| C10 | C11 | H9 | H10 | 117.3° | 119.1° |
| C10 | C11 | C12 | H11 | 149.8° | 66.5° |
| C10 | C11 | C12 | H12 | 92.2° | 173.4° |
| C11 | C10 | O15 | H13 | 171.5° | 174.7° |
| C08 | C10 | C11 | C12 | 5.4° | 22.1° |
| C10 | C08 | C07 | C14 | 169.9° | 180.0° |
| C10 | C08 | C07 | C06 | 168.6° | 113.1° |
| C10 | C08 | C14 | C13 | 12.5° | 11.8° |
| C10 | C08 | C14 | O16 | 167.1° | 168.2° |
| C08 | C10 | C11 | H9 | 126.3° | 98.4° |
| C08 | C10 | C11 | H10 | 115.5° | 142.5° |
| C08 | C10 | O15 | H13 | 9.5° | 4.9° |
| CL1 | C05 | C06 | C07 | 2.3° | 0.0° |
| CL1 | C05 | C06 | C04 | 178.8° | 180.0° |
| CL1 | C05 | C06 | C01 | 179.2° | 180.0° |
| CL1 | C05 | C04 | C03 | 179.7° | 180.0° |
| CL1 | C05 | C04 | H8 | 0.3° | 0.0° |
| C11 | C12 | C13 | H11 | 121.0° | 120.0° |
| C11 | C12 | C13 | H12 | 121.0° | 119.9° |
| C11 | C12 | C13 | C14 | 54.0° | 63.3° |
| C11 | C12 | C13 | H1 | 66.2° | 56.2° |
| C11 | C12 | C13 | H2 | 174.3° | 177.2° |
| C12 | C11 | H9 | H10 | 117.4° | 119.2° |
| C11 | C12 | H11 | H12 | 116.9° | 120.1° |
| C08 | C07 | C06 | C05 | 72.5° | 175.1° |
| C08 | C07 | C06 | C01 | 109.0° | 4.8° |
| C07 | C08 | C14 | C13 | 157.3° | 168.1° |
| C07 | C08 | C14 | O16 | 23.1° | 11.8° |
| C06 | C07 | C08 | C14 | 1.3° | 66.8° |
| C07 | C06 | C05 | C01 | 178.5° | 180.0° |
| C07 | C06 | C05 | C04 | 178.9° | 180.0° |
| C07 | C06 | C01 | C02 | 178.2° | 180.0° |
| C07 | C06 | C01 | H7 | 1.8° | 0.0° |
| C08 | C14 | C13 | C12 | 44.9° | 42.7° |
| C08 | C14 | C13 | O16 | 179.6° | 179.9° |
| C08 | C14 | C13 | H1 | 75.3° | 76.8° |
| C08 | C14 | C13 | H2 | 165.2° | 162.2° |
| C06 | C05 | C04 | C03 | 0.9° | 0.0° |
| C05 | C06 | C01 | C02 | 0.4° | 0.0° |
| C05 | C06 | C01 | H7 | 179.6° | 180.0° |
| C06 | C05 | C04 | H8 | 179.1° | 180.0° |
| C04 | C05 | C06 | C01 | 0.4° | 0.0° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C05 | C04 | C03 | C20 | 179.8° | 180.0° |
| C06 | C01 | C02 | H7 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.8° | 0.0° |
| C06 | C01 | C02 | N17 | 179.4° | 180.0° |
| C12 | C13 | C14 | H1 | 120.3° | 119.5° |
| C12 | C13 | C14 | H2 | 120.3° | 119.5° |
| C12 | C13 | C14 | O16 | 134.7° | 137.3° |
| C12 | C13 | H1 | H2 | 119.3° | 121.0° |
| C13 | C12 | C11 | H9 | 92.1° | 66.9° |
| C13 | C12 | C11 | H10 | 149.6° | 173.9° |
| C13 | C12 | H11 | H12 | 116.9° | 120.1° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C04 | C03 | C02 | C20 | 179.7° | 180.0° |
| C04 | C03 | C02 | N17 | 179.9° | 180.0° |
| C04 | C03 | C20 | O22 | 0.5° | 0.3° |
| C04 | C03 | C20 | N19 | 179.4° | 179.9° |
| C01 | C02 | C03 | N17 | 179.8° | 180.0° |
| C01 | C02 | C03 | C20 | 179.4° | 180.0° |
| C01 | C02 | N17 | C24 | 0.2° | 0.0° |
| C01 | C02 | N17 | C18 | 179.4° | 179.9° |
| C14 | C13 | H1 | H2 | 119.2° | 121.0° |
| C14 | C13 | C12 | H11 | 175.1° | 56.6° |
| C14 | C13 | C12 | H12 | 67.0° | 176.8° |
| O16 | C14 | C13 | H1 | 105.1° | 103.1° |
| O16 | C14 | C13 | H2 | 14.4° | 17.8° |
| C02 | C03 | C20 | O22 | 179.8° | 179.7° |
| C02 | C03 | C20 | N19 | 0.3° | 0.1° |
| C03 | C02 | N17 | C24 | 180.0° | 180.0° |
| C03 | C02 | N17 | C18 | 0.4° | 0.1° |
| C03 | C02 | C01 | H7 | 179.2° | 180.0° |
| C02 | C03 | C04 | H8 | 179.5° | 180.0° |
| C20 | C03 | C02 | N17 | 0.4° | 0.0° |
| C03 | C20 | O22 | N19 | 179.9° | 179.6° |
| C03 | C20 | N19 | C18 | 0.9° | 0.1° |
| C03 | C20 | N19 | C25 | 177.8° | 180.0° |
| C20 | C03 | C04 | H8 | 0.2° | 0.0° |
| C02 | N17 | C24 | C18 | 179.6° | 179.9° |
| C02 | N17 | C18 | N19 | 0.3° | 0.1° |
| C02 | N17 | C18 | O23 | 179.9° | 180.0° |
| C02 | N17 | C24 | H3 | 180.0° | 94.2° |
| C02 | N17 | C24 | H4 | 60.0° | 145.7° |
| C02 | N17 | C24 | H5 | 60.0° | 25.8° |
| N17 | C02 | C01 | H7 | 0.6° | 0.0° |
| O22 | C20 | N19 | C18 | 179.2° | 179.7° |
| O22 | C20 | N19 | C25 | 2.3° | 0.3° |
| C20 | N19 | C18 | N17 | 0.9° | 0.0° |
| C20 | N19 | C18 | C25 | 176.9° | 179.9° |
| C20 | N19 | C18 | O23 | 179.2° | 180.0° |
| C20 | N19 | C25 | C26 | 101.7° | 94.8° |
| C20 | N19 | C25 | N29 | 76.7° | 85.1° |
| C24 | N17 | C18 | N19 | 179.3° | 180.0° |
| C24 | N17 | C18 | O23 | 0.5° | 0.0° |
| N17 | C24 | H3 | H4 | 120.0° | 120.0° |
| N17 | C24 | H3 | H5 | 120.0° | 120.0° |
| N17 | C24 | H4 | H5 | 120.0° | 119.9° |
| N17 | C18 | N19 | O23 | 179.8° | 180.0° |
| N17 | C18 | N19 | C25 | 177.8° | 180.0° |
| C18 | N17 | C24 | H3 | 0.4° | 85.7° |
| C18 | N17 | C24 | H4 | 119.6° | 34.3° |
| C18 | N17 | C24 | H5 | 120.4° | 154.3° |
| C18 | N19 | C25 | C26 | 75.1° | 85.1° |
| C18 | N19 | C25 | N29 | 106.4° | 94.9° |
| C25 | N19 | C18 | O23 | 2.4° | 0.0° |
| N19 | C25 | C26 | N29 | 178.8° | 180.0° |
| N19 | C25 | C26 | C27 | 179.0° | 180.0° |
| N19 | C25 | N29 | N28 | 178.9° | 180.0° |
| N19 | C25 | N29 | C31 | 0.9° | 0.0° |
| N19 | C25 | C26 | H6 | 1.0° | 0.2° |
| C25 | C26 | C27 | H6 | 180.0° | 179.8° |
| C25 | C26 | C27 | C30 | 179.4° | 180.0° |
| C25 | C26 | C27 | N28 | 0.2° | 0.0° |
| C26 | C25 | N29 | N28 | 0.3° | 0.0° |
| C26 | C25 | N29 | C31 | 179.6° | 180.0° |
| C27 | C26 | C25 | N29 | 0.3° | 0.0° |
| C26 | C27 | C30 | N28 | 179.5° | 180.0° |
| C26 | C27 | N28 | N29 | 0.0° | 0.0° |
| C26 | C27 | C30 | H14 | 179.5° | 90.0° |
| C26 | C27 | C30 | H15 | 59.5° | 150.0° |
| C26 | C27 | C30 | H16 | 60.4° | 30.0° |
| C25 | N29 | N28 | C27 | 0.2° | 0.0° |
| C25 | N29 | N28 | C31 | 179.9° | 180.0° |
| N29 | C25 | C26 | H6 | 179.7° | 179.7° |
| C25 | N29 | C31 | H17 | 179.9° | 95.0° |
| C25 | N29 | C31 | H18 | 59.8° | 145.0° |
| C25 | N29 | C31 | H19 | 60.2° | 25.1° |
| C30 | C27 | N28 | N29 | 179.6° | 180.0° |
| C30 | C27 | C26 | H6 | 0.6° | 0.2° |
| C27 | C30 | H14 | H15 | 120.0° | 120.0° |
| C27 | C30 | H14 | H16 | 120.0° | 119.9° |
| C27 | C30 | H15 | H16 | 119.9° | 120.0° |
| C27 | N28 | N29 | C31 | 179.7° | 180.0° |
| N28 | C27 | C26 | H6 | 179.8° | 179.7° |
| N28 | C27 | C30 | H14 | 0.0° | 90.1° |
| N28 | C27 | C30 | H15 | 120.0° | 30.0° |
| N28 | C27 | C30 | H16 | 120.0° | 150.0° |
| N28 | N29 | C31 | H17 | 0.0° | 85.0° |
| N28 | N29 | C31 | H18 | 120.0° | 35.0° |
| N28 | N29 | C31 | H19 | 120.0° | 154.9° |
| N29 | C31 | H17 | H18 | 120.0° | 119.9° |
| N29 | C31 | H17 | H19 | 120.0° | 120.0° |
| N29 | C31 | H18 | H19 | 120.0° | 120.0° |
| H1 | C13 | C12 | H11 | 54.8° | 176.2° |
| H1 | C13 | C12 | H12 | 172.8° | 63.7° |
| H2 | C13 | C12 | H11 | 64.7° | 62.9° |
| H2 | C13 | C12 | H12 | 53.3° | 57.3° |
| H3 | C24 | H4 | H5 | 120.0° | 120.0° |
| H9 | C11 | C12 | H11 | 28.9° | 173.1° |
| H9 | C11 | C12 | H12 | 146.9° | 53.0° |
| H10 | C11 | C12 | H11 | 89.4° | 53.9° |
| H10 | C11 | C12 | H12 | 28.6° | 66.2° |
| H14 | C30 | H15 | H16 | 120.0° | 120.0° |
| H17 | C31 | H18 | H19 | 120.0° | 120.1° |
