CXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O17 | sing | 1.43Å | 1.41Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| O17 | N16 | sing | 1.42Å | 1.34Å | |
| N16 | C13 | doub | 1.30Å | 1.27Å | |
| C13 | C11 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C11 | N10 | sing | 1.35Å | 1.28Å | |
| N10 | C7 | sing | 1.47Å | 1.46Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C7 | B | sing | 1.57Å | 1.61Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| B | OB1 | sing | 1.42Å | 1.48Å | |
| B | OB2 | sing | 1.42Å | 1.48Å | |
| OB1 | HB1 | sing | 0.97Å | 0.95Å | |
| OB2 | HB2 | sing | 0.97Å | 0.95Å | |
| C14 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| C14 | N19 | sing | 1.33Å | 1.38Å | Aromatic |
| C15 | S16 | sing | 1.79Å | 1.72Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| S16 | C17 | sing | 1.79Å | 1.71Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.39Å | |
| C17 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | H11 | sing | 0.97Å | 1.02Å | |
| N18 | H12 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C18 | H181 | 143.0° | 109.5° |
| O17 | C18 | H182 | 100.9° | 109.5° |
| O17 | C18 | H183 | 100.9° | 109.5° |
| C18 | O17 | N16 | 143.0° | 106.8° |
| H181 | C18 | H182 | 100.9° | 109.5° |
| H181 | C18 | H183 | 100.9° | 109.4° |
| H182 | C18 | H183 | 106.6° | 109.5° |
| O17 | N16 | C13 | 106.2° | 120.0° |
| N16 | C13 | C11 | 127.4° | 120.0° |
| N16 | C13 | C14 | 116.1° | 120.0° |
| C11 | C13 | C14 | 116.2° | 120.0° |
| C13 | C11 | O12 | 117.4° | 120.0° |
| C13 | C11 | N10 | 117.3° | 120.0° |
| C13 | C14 | C15 | 124.5° | 120.4° |
| C13 | C14 | N19 | 120.5° | 120.4° |
| O12 | C11 | N10 | 125.3° | 120.0° |
| C11 | N10 | C7 | 123.5° | 120.0° |
| C11 | N10 | H10 | 111.1° | 120.0° |
| C7 | N10 | H10 | 125.4° | 120.0° |
| N10 | C7 | B | 108.2° | 109.4° |
| N10 | C7 | H71 | 112.7° | 109.5° |
| N10 | C7 | H72 | 112.7° | 109.5° |
| B | C7 | H71 | 112.7° | 109.5° |
| B | C7 | H72 | 112.7° | 109.5° |
| C7 | B | OB1 | 113.7° | 120.0° |
| C7 | B | OB2 | 113.6° | 120.0° |
| H71 | C7 | H72 | 97.8° | 109.5° |
| OB1 | B | OB2 | 109.4° | 120.0° |
| B | OB1 | HB1 | 113.7° | 106.8° |
| B | OB2 | HB2 | 113.6° | 106.8° |
| C15 | C14 | N19 | 115.0° | 119.2° |
| C14 | C15 | S16 | 111.0° | 100.8° |
| C14 | C15 | H15 | 114.9° | 129.6° |
| C14 | N19 | C17 | 109.0° | 121.1° |
| S16 | C15 | H15 | 134.1° | 129.6° |
| C15 | S16 | C17 | 88.3° | 97.3° |
| S16 | C17 | N18 | 119.0° | 129.2° |
| S16 | C17 | N19 | 116.7° | 101.6° |
| N18 | C17 | N19 | 124.3° | 129.2° |
| C17 | N18 | H11 | 119.0° | 120.0° |
| C17 | N18 | H12 | 108.8° | 120.0° |
| H11 | N18 | H12 | 108.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C18 | H181 | H182 | 125.3° | 120.0° |
| O17 | C18 | H181 | H183 | 125.2° | 120.0° |
| O17 | C18 | H182 | H183 | 105.0° | 120.0° |
| C18 | O17 | N16 | C13 | 155.5° | 180.0° |
| H181 | C18 | H182 | H183 | 105.0° | 120.0° |
| H181 | C18 | O17 | N16 | 179.9° | 60.0° |
| H182 | C18 | O17 | N16 | 54.7° | 60.0° |
| H183 | C18 | O17 | N16 | 54.7° | 180.0° |
| O17 | N16 | C13 | C11 | 9.3° | 6.3° |
| O17 | N16 | C13 | C14 | 164.2° | 173.8° |
| N16 | C13 | C11 | C14 | 173.5° | 180.0° |
| N16 | C13 | C11 | O12 | 108.3° | 6.8° |
| N16 | C13 | C11 | N10 | 74.3° | 173.2° |
| N16 | C13 | C14 | C15 | 161.3° | 9.6° |
| N16 | C13 | C14 | N19 | 17.2° | 170.7° |
| C13 | C11 | O12 | N10 | 177.2° | 180.0° |
| C13 | C11 | N10 | C7 | 179.8° | 174.5° |
| C13 | C11 | N10 | H10 | 0.2° | 5.5° |
| C11 | C13 | C14 | C15 | 12.9° | 170.4° |
| C11 | C13 | C14 | N19 | 168.5° | 9.3° |
| C14 | C13 | C11 | O12 | 65.2° | 173.2° |
| C14 | C13 | C11 | N10 | 112.2° | 6.8° |
| C13 | C14 | C15 | N19 | 178.6° | 179.7° |
| C13 | C14 | C15 | S16 | 176.9° | 180.0° |
| C13 | C14 | C15 | H15 | 3.2° | 0.1° |
| C13 | C14 | N19 | C17 | 177.3° | 179.7° |
| O12 | C11 | N10 | C7 | 2.6° | 5.5° |
| O12 | C11 | N10 | H10 | 177.4° | 174.5° |
| C11 | N10 | C7 | H10 | 180.0° | 180.0° |
| C11 | N10 | C7 | B | 165.4° | 95.0° |
| C11 | N10 | C7 | H71 | 40.1° | 145.0° |
| C11 | N10 | C7 | H72 | 69.4° | 25.0° |
| N10 | C7 | B | H71 | 125.3° | 120.0° |
| N10 | C7 | B | H72 | 125.3° | 120.0° |
| N10 | C7 | H71 | H72 | 118.6° | 120.0° |
| N10 | C7 | B | OB1 | 56.0° | 0.0° |
| N10 | C7 | B | OB2 | 70.0° | 180.0° |
| H10 | N10 | C7 | B | 14.6° | 85.0° |
| H10 | N10 | C7 | H71 | 139.9° | 35.0° |
| H10 | N10 | C7 | H72 | 110.6° | 155.0° |
| B | C7 | H71 | H72 | 118.6° | 120.0° |
| C7 | B | OB1 | OB2 | 128.1° | 179.9° |
| C7 | B | OB1 | HB1 | 180.0° | 0.1° |
| C7 | B | OB2 | HB2 | 180.0° | 180.0° |
| H71 | C7 | B | OB1 | 69.3° | 120.0° |
| H71 | C7 | B | OB2 | 164.7° | 60.0° |
| H72 | C7 | B | OB1 | 178.8° | 119.9° |
| H72 | C7 | B | OB2 | 55.3° | 60.0° |
| OB1 | B | OB2 | HB2 | 51.8° | 0.1° |
| OB2 | B | OB1 | HB1 | 51.9° | 180.0° |
| C14 | C15 | S16 | H15 | 179.9° | 179.9° |
| C14 | C15 | S16 | C17 | 1.2° | 0.0° |
| C15 | C14 | N19 | C17 | 1.3° | 0.6° |
| N19 | C14 | C15 | S16 | 1.7° | 0.3° |
| N19 | C14 | C15 | H15 | 178.2° | 179.8° |
| C14 | N19 | C17 | S16 | 0.3° | 0.5° |
| C14 | N19 | C17 | N18 | 179.5° | 179.9° |
| C15 | S16 | C17 | N18 | 178.7° | 179.9° |
| C15 | S16 | C17 | N19 | 0.5° | 0.2° |
| H15 | C15 | S16 | C17 | 178.7° | 179.9° |
| S16 | C17 | N18 | N19 | 179.2° | 179.6° |
| S16 | C17 | N18 | H11 | 180.0° | 0.1° |
| S16 | C17 | N18 | H12 | 54.8° | 180.0° |
| C17 | N18 | H11 | H12 | 125.2° | 179.9° |
| N19 | C17 | N18 | H11 | 0.7° | 179.7° |
| N19 | C17 | N18 | H12 | 124.5° | 0.4° |
