XC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C4 | sing | 1.47Å | 1.48Å | |
| O12 | B9 | sing | 1.37Å | 1.47Å | |
| O15 | C14 | doub | 1.21Å | 1.28Å | |
| O10 | B9 | sing | 1.37Å | 1.47Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | C14 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| B9 | C8 | sing | 1.56Å | 1.59Å | |
| B9 | O11 | sing | 1.37Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C5 | C1 | sing | 1.55Å | 1.52Å | |
| C8 | C7 | doub | 1.31Å | 1.52Å | |
| C14 | O16 | sing | 1.34Å | 1.27Å | |
| C3 | N2 | sing | 1.48Å | 1.47Å | |
| C1 | N2 | sing | 1.48Å | 1.47Å | |
| N2 | C17 | sing | 1.35Å | 1.33Å | |
| C17 | O21 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| N20 | C18 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| N20 | H2 | sing | 1.01Å | 1.00Å | |
| N20 | H3 | sing | 1.01Å | 1.00Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N13 | H10 | sing | 1.01Å | 1.00Å | |
| N13 | H11 | sing | 1.01Å | 1.00Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| O12 | H21 | sing | 0.97Å | 0.95Å | |
| O11 | H22 | sing | 0.97Å | 0.95Å | |
| O10 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C4 | C5 | 108.4° | 110.3° |
| N13 | C4 | C14 | 109.5° | 110.3° |
| N13 | C4 | C3 | 107.4° | 110.3° |
| C4 | N13 | H10 | 109.5° | 111.0° |
| C4 | N13 | H11 | 109.5° | 111.0° |
| O12 | B9 | O10 | 102.9° | 109.5° |
| O12 | B9 | C8 | 112.1° | 109.4° |
| O12 | B9 | O11 | 109.3° | 109.5° |
| B9 | O12 | H21 | 109.5° | 114.0° |
| O15 | C14 | C4 | 118.5° | 120.0° |
| O15 | C14 | O16 | 123.2° | 120.0° |
| O10 | B9 | C8 | 112.6° | 109.4° |
| O10 | B9 | O11 | 110.3° | 109.5° |
| B9 | O10 | H23 | 109.5° | 114.1° |
| C5 | C4 | C14 | 114.5° | 110.3° |
| C5 | C4 | C3 | 106.4° | 104.9° |
| C4 | C5 | C6 | 112.2° | 110.3° |
| C4 | C5 | C1 | 105.7° | 104.9° |
| C4 | C5 | H14 | 108.7° | 110.3° |
| C14 | C4 | C3 | 110.4° | 110.5° |
| C4 | C14 | O16 | 118.3° | 120.0° |
| C4 | C3 | N2 | 103.8° | 104.6° |
| C4 | C3 | H8 | 110.9° | 110.4° |
| C4 | C3 | H9 | 110.8° | 110.5° |
| C8 | B9 | O11 | 109.4° | 109.5° |
| B9 | C8 | C7 | 116.4° | 119.9° |
| B9 | C8 | H20 | 121.8° | 120.0° |
| B9 | O11 | H22 | 109.5° | 114.0° |
| C5 | C6 | C7 | 112.3° | 109.4° |
| C6 | C5 | C1 | 112.5° | 110.4° |
| C6 | C5 | H14 | 108.7° | 110.4° |
| C5 | C6 | H17 | 108.8° | 109.5° |
| C5 | C6 | H18 | 108.7° | 109.4° |
| C6 | C7 | C8 | 116.9° | 119.9° |
| C7 | C6 | H17 | 108.7° | 109.5° |
| C7 | C6 | H18 | 108.7° | 109.5° |
| C6 | C7 | H19 | 121.5° | 120.0° |
| C5 | C1 | N2 | 101.5° | 104.4° |
| C1 | C5 | H14 | 108.9° | 110.4° |
| C5 | C1 | H15 | 111.4° | 110.3° |
| C5 | C1 | H16 | 111.4° | 110.4° |
| C8 | C7 | H19 | 121.5° | 120.1° |
| C7 | C8 | H20 | 121.8° | 120.0° |
| C14 | O16 | H13 | 109.5° | 117.0° |
| C3 | N2 | C1 | 113.1° | 104.3° |
| C3 | N2 | C17 | 123.6° | 127.8° |
| N2 | C3 | H8 | 110.8° | 110.4° |
| N2 | C3 | H9 | 110.9° | 110.4° |
| C1 | N2 | C17 | 121.0° | 127.9° |
| N2 | C1 | H15 | 111.4° | 110.7° |
| N2 | C1 | H16 | 111.4° | 110.2° |
| N2 | C17 | O21 | 120.0° | 119.9° |
| N2 | C17 | C18 | 117.9° | 120.1° |
| O21 | C17 | C18 | 122.1° | 120.0° |
| C17 | C18 | N20 | 108.2° | 109.5° |
| C17 | C18 | C19 | 110.4° | 109.4° |
| C17 | C18 | H1 | 109.1° | 109.5° |
| N20 | C18 | C19 | 110.8° | 109.5° |
| N20 | C18 | H1 | 109.6° | 109.5° |
| C18 | N20 | H2 | 109.5° | 110.9° |
| C18 | N20 | H3 | 109.5° | 111.0° |
| C19 | C18 | H1 | 108.8° | 109.4° |
| C18 | C19 | H5 | 109.5° | 109.5° |
| C18 | C19 | H6 | 109.5° | 109.5° |
| C18 | C19 | H7 | 109.5° | 109.5° |
| H2 | N20 | H3 | 109.5° | 111.1° |
| H5 | C19 | H6 | 109.5° | 109.4° |
| H5 | C19 | H7 | 109.4° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 110.4° |
| H10 | N13 | H11 | 109.5° | 111.0° |
| H15 | C1 | H16 | 109.5° | 110.5° |
| H17 | C6 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C4 | C14 | O15 | 8.6° | 144.0° |
| N13 | C4 | C5 | C14 | 122.5° | 122.2° |
| N13 | C4 | C5 | C3 | 115.2° | 118.8° |
| N13 | C4 | C14 | C3 | 118.0° | 122.3° |
| N13 | C4 | C5 | C6 | 97.1° | 122.2° |
| N13 | C4 | C5 | C1 | 140.0° | 118.9° |
| N13 | C4 | C14 | O16 | 169.8° | 36.0° |
| N13 | C4 | C3 | N2 | 124.3° | 94.9° |
| N13 | C4 | C3 | H8 | 116.7° | 23.8° |
| N13 | C4 | C3 | H9 | 5.1° | 146.2° |
| C4 | N13 | H10 | H11 | 120.0° | 123.9° |
| N13 | C4 | C5 | H14 | 23.2° | 0.1° |
| O12 | B9 | O10 | C8 | 120.9° | 119.9° |
| O12 | B9 | O10 | O11 | 116.6° | 120.1° |
| O12 | B9 | C8 | O11 | 121.5° | 120.0° |
| O12 | B9 | C8 | C7 | 64.7° | 120.0° |
| O12 | B9 | C8 | H20 | 115.3° | 60.0° |
| O12 | B9 | O11 | H22 | 180.0° | 60.0° |
| O12 | B9 | O10 | H23 | 180.0° | 59.9° |
| O15 | C14 | C4 | C5 | 113.4° | 93.9° |
| O15 | C14 | C4 | O16 | 178.4° | 179.9° |
| O15 | C14 | C4 | C3 | 126.6° | 21.7° |
| O15 | C14 | O16 | H13 | 0.0° | 0.0° |
| O10 | B9 | C8 | O11 | 123.0° | 120.0° |
| O10 | B9 | C8 | C7 | 179.8° | 120.0° |
| O10 | B9 | C8 | H20 | 0.2° | 60.0° |
| O10 | B9 | O12 | H21 | 180.0° | 60.1° |
| O10 | B9 | O11 | H22 | 67.5° | 180.0° |
| C5 | C4 | C14 | C3 | 120.0° | 115.6° |
| C4 | C5 | C6 | C1 | 119.0° | 115.5° |
| C4 | C5 | C6 | H14 | 120.3° | 122.2° |
| C4 | C5 | C6 | C7 | 176.8° | 175.4° |
| C4 | C5 | C1 | H14 | 116.6° | 118.8° |
| C5 | C4 | C14 | O16 | 68.3° | 86.2° |
| C5 | C4 | C3 | N2 | 8.4° | 23.9° |
| C4 | C5 | C1 | N2 | 30.4° | 24.1° |
| C5 | C4 | C3 | H8 | 127.4° | 142.6° |
| C5 | C4 | C3 | H9 | 110.8° | 95.0° |
| C5 | C4 | N13 | H10 | 180.0° | 180.0° |
| C5 | C4 | N13 | H11 | 60.0° | 56.1° |
| C4 | C5 | C1 | H15 | 149.1° | 94.9° |
| C4 | C5 | C1 | H16 | 88.3° | 142.6° |
| C4 | C5 | C6 | H17 | 56.4° | 55.4° |
| C4 | C5 | C6 | H18 | 62.8° | 64.7° |
| C14 | C4 | C5 | C6 | 25.5° | 0.0° |
| C14 | C4 | C5 | C1 | 97.5° | 118.9° |
| C14 | C4 | C3 | N2 | 116.4° | 142.8° |
| C14 | C4 | C3 | H8 | 2.7° | 98.4° |
| C14 | C4 | C3 | H9 | 124.5° | 23.9° |
| C14 | C4 | N13 | H10 | 54.5° | 57.8° |
| C14 | C4 | N13 | H11 | 65.5° | 66.0° |
| C4 | C14 | O16 | H13 | 178.3° | 180.0° |
| C14 | C4 | C5 | H14 | 145.8° | 122.3° |
| C3 | C4 | C5 | C6 | 147.7° | 119.0° |
| C3 | C4 | C5 | C1 | 24.7° | 0.2° |
| C3 | C4 | C14 | O16 | 51.8° | 158.2° |
| C4 | C3 | N2 | H8 | 119.1° | 118.8° |
| C4 | C3 | N2 | H9 | 119.1° | 118.9° |
| C4 | C3 | N2 | C1 | 11.9° | 39.9° |
| C4 | C3 | N2 | C17 | 174.5° | 140.4° |
| C4 | C3 | H8 | H9 | 122.6° | 122.5° |
| C3 | C4 | N13 | H10 | 65.4° | 64.5° |
| C3 | C4 | N13 | H11 | 174.6° | 171.6° |
| C3 | C4 | C5 | H14 | 92.0° | 118.7° |
| B9 | C8 | C7 | C6 | 163.1° | 180.0° |
| B9 | C8 | C7 | H20 | 180.0° | 180.0° |
| B9 | C8 | C7 | H19 | 16.9° | 0.1° |
| C8 | B9 | O12 | H21 | 58.8° | 180.0° |
| C8 | B9 | O11 | H22 | 56.9° | 60.0° |
| C8 | B9 | O10 | H23 | 59.1° | 60.0° |
| O11 | B9 | C8 | C7 | 56.8° | 0.0° |
| O11 | B9 | C8 | H20 | 123.3° | 180.0° |
| O11 | B9 | O12 | H21 | 62.8° | 60.0° |
| O11 | B9 | O10 | H23 | 63.4° | 180.0° |
| C5 | C6 | C7 | H17 | 120.4° | 120.0° |
| C5 | C6 | C7 | H18 | 120.4° | 119.9° |
| C6 | C5 | C1 | H14 | 120.6° | 122.3° |
| C5 | C6 | C7 | C8 | 176.9° | 125.0° |
| C6 | C5 | C1 | N2 | 153.2° | 143.0° |
| C6 | C5 | C1 | H15 | 88.1° | 23.9° |
| C6 | C5 | C1 | H16 | 34.5° | 98.5° |
| C5 | C6 | H17 | H18 | 118.7° | 120.0° |
| C5 | C6 | C7 | H19 | 3.1° | 54.9° |
| C7 | C6 | C5 | C1 | 64.1° | 69.1° |
| C6 | C7 | C8 | H19 | 180.0° | 180.0° |
| C7 | C6 | C5 | H14 | 56.5° | 53.1° |
| C7 | C6 | H17 | H18 | 118.7° | 120.1° |
| C6 | C7 | C8 | H20 | 16.9° | 0.0° |
| C5 | C1 | N2 | C3 | 26.9° | 39.9° |
| C5 | C1 | N2 | H15 | 118.7° | 118.8° |
| C5 | C1 | N2 | H16 | 118.7° | 118.6° |
| C5 | C1 | N2 | C17 | 170.0° | 140.4° |
| C5 | C1 | H15 | H16 | 123.7° | 122.4° |
| C1 | C5 | C6 | H17 | 175.4° | 170.9° |
| C1 | C5 | C6 | H18 | 56.3° | 50.8° |
| C8 | C7 | C6 | H17 | 56.5° | 5.0° |
| C8 | C7 | C6 | H18 | 62.7° | 115.0° |
| C3 | N2 | C1 | C17 | 163.1° | 179.7° |
| C3 | N2 | C17 | O21 | 142.8° | 180.0° |
| C3 | N2 | C17 | C18 | 37.8° | 0.2° |
| N2 | C3 | H8 | H9 | 122.6° | 122.3° |
| C3 | N2 | C1 | H15 | 145.6° | 78.9° |
| C3 | N2 | C1 | H16 | 91.8° | 158.5° |
| C1 | N2 | C17 | O21 | 55.9° | 0.3° |
| C1 | N2 | C17 | C18 | 123.5° | 179.5° |
| C1 | N2 | C3 | H8 | 107.2° | 158.6° |
| C1 | N2 | C3 | H9 | 131.0° | 79.1° |
| N2 | C1 | C5 | H14 | 86.2° | 94.7° |
| N2 | C1 | H15 | H16 | 123.7° | 122.4° |
| N2 | C17 | O21 | C18 | 179.3° | 179.8° |
| N2 | C17 | C18 | N20 | 125.7° | 179.7° |
| N2 | C17 | C18 | C19 | 112.9° | 59.7° |
| N2 | C17 | C18 | H1 | 6.6° | 60.2° |
| C17 | N2 | C3 | H8 | 55.4° | 21.6° |
| C17 | N2 | C3 | H9 | 66.4° | 100.7° |
| C17 | N2 | C1 | H15 | 51.3° | 100.8° |
| C17 | N2 | C1 | H16 | 71.3° | 21.8° |
| O21 | C17 | C18 | N20 | 55.0° | 0.0° |
| O21 | C17 | C18 | C19 | 66.4° | 120.1° |
| O21 | C17 | C18 | H1 | 174.1° | 120.0° |
| C17 | C18 | N20 | C19 | 121.1° | 120.0° |
| C17 | C18 | N20 | H1 | 118.8° | 120.0° |
| C17 | C18 | C19 | H1 | 119.7° | 119.9° |
| C17 | C18 | N20 | H2 | 180.0° | 179.9° |
| C17 | C18 | N20 | H3 | 60.0° | 56.0° |
| C17 | C18 | C19 | H5 | 180.0° | 60.0° |
| C17 | C18 | C19 | H6 | 60.0° | 60.0° |
| C17 | C18 | C19 | H7 | 60.0° | 180.0° |
| N20 | C18 | C19 | H1 | 120.5° | 120.0° |
| C18 | N20 | H2 | H3 | 120.0° | 123.9° |
| N20 | C18 | C19 | H5 | 60.2° | 60.0° |
| N20 | C18 | C19 | H6 | 59.8° | 180.0° |
| N20 | C18 | C19 | H7 | 179.8° | 60.0° |
| C19 | C18 | N20 | H2 | 58.9° | 60.0° |
| C19 | C18 | N20 | H3 | 178.9° | 176.0° |
| C18 | C19 | H5 | H6 | 120.0° | 120.0° |
| C18 | C19 | H5 | H7 | 120.0° | 120.0° |
| C18 | C19 | H6 | H7 | 120.0° | 120.0° |
| H1 | C18 | N20 | H2 | 61.2° | 60.0° |
| H1 | C18 | N20 | H3 | 58.8° | 64.0° |
| H1 | C18 | C19 | H5 | 60.3° | 179.9° |
| H1 | C18 | C19 | H6 | 179.7° | 60.0° |
| H1 | C18 | C19 | H7 | 59.6° | 60.1° |
| H5 | C19 | H6 | H7 | 120.0° | 120.0° |
| H14 | C5 | C1 | H15 | 32.5° | 146.3° |
| H14 | C5 | C1 | H16 | 155.0° | 23.8° |
| H14 | C5 | C6 | H17 | 63.9° | 66.8° |
| H14 | C5 | C6 | H18 | 176.9° | 173.1° |
| H17 | C6 | C7 | H19 | 123.5° | 174.9° |
| H18 | C6 | C7 | H19 | 117.3° | 65.0° |
| H19 | C7 | C8 | H20 | 163.1° | 179.9° |
