CXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C12 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| C13 | N17 | sing | 1.46Å | 1.50Å | |
| C13 | HC13 | sing | 1.09Å | 1.12Å | |
| C14 | O15 | sing | 1.34Å | 1.35Å | |
| C14 | O16 | doub | 1.21Å | 1.19Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| N17 | S18 | sing | 1.66Å | 1.75Å | |
| N17 | HN17 | sing | 0.97Å | 1.02Å | |
| S18 | N19 | sing | 1.66Å | 1.70Å | |
| S18 | O20 | doub | 1.42Å | 1.43Å | |
| S18 | O21 | doub | 1.42Å | 1.43Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| N19 | H192 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.8° | 120.0° |
| C2 | C1 | C12 | 121.8° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | HC2 | 119.8° | 120.0° |
| C6 | C1 | C12 | 120.5° | 120.0° |
| C1 | C6 | C5 | 121.8° | 120.0° |
| C1 | C6 | HC6 | 119.4° | 120.0° |
| C1 | C12 | C13 | 116.8° | 109.5° |
| C1 | C12 | H121 | 109.6° | 109.4° |
| C1 | C12 | H122 | 109.6° | 109.4° |
| C3 | C2 | HC2 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | HC3 | 120.1° | 120.0° |
| C4 | C3 | HC3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | HC4 | 120.5° | 120.0° |
| C5 | C4 | HC4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | HC5 | 119.8° | 120.0° |
| C6 | C5 | HC5 | 120.1° | 119.9° |
| C5 | C6 | HC6 | 118.9° | 120.0° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | C14 | 109.8° | 109.5° |
| C12 | C13 | N17 | 115.6° | 109.5° |
| C12 | C13 | HC13 | 103.8° | 109.5° |
| H121 | C12 | H122 | 100.6° | 109.4° |
| C14 | C13 | N17 | 105.5° | 109.5° |
| C14 | C13 | HC13 | 114.2° | 109.4° |
| C13 | C14 | O15 | 113.6° | 120.0° |
| C13 | C14 | O16 | 125.1° | 120.1° |
| N17 | C13 | HC13 | 108.3° | 109.4° |
| C13 | N17 | S18 | 123.2° | 120.1° |
| C13 | N17 | HN17 | 107.3° | 119.9° |
| O15 | C14 | O16 | 121.3° | 120.0° |
| C14 | O15 | HO15 | 113.6° | 120.0° |
| S18 | N17 | HN17 | 107.3° | 120.0° |
| N17 | S18 | N19 | 117.7° | 107.4° |
| N17 | S18 | O20 | 109.9° | 105.7° |
| N17 | S18 | O21 | 107.5° | 105.8° |
| N19 | S18 | O20 | 102.3° | 105.7° |
| N19 | S18 | O21 | 97.5° | 105.8° |
| S18 | N19 | H191 | 109.3° | 120.0° |
| S18 | N19 | H192 | 117.7° | 120.0° |
| O20 | S18 | O21 | 122.1° | 125.3° |
| H191 | N19 | H192 | 109.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C12 | 179.6° | 179.8° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.6° | 180.0° |
| C2 | C1 | C12 | C13 | 85.8° | 89.9° |
| C2 | C1 | C12 | H121 | 39.5° | 30.1° |
| C2 | C1 | C12 | H122 | 148.9° | 150.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | HC2 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.5° |
| C1 | C6 | C5 | HC5 | 179.7° | 179.8° |
| C6 | C1 | C12 | C13 | 93.8° | 90.3° |
| C6 | C1 | C12 | H121 | 140.9° | 149.7° |
| C6 | C1 | C12 | H122 | 31.4° | 29.8° |
| C12 | C1 | C2 | C3 | 179.3° | 180.0° |
| C12 | C1 | C2 | HC2 | 0.7° | 0.0° |
| C12 | C1 | C6 | C5 | 179.2° | 179.7° |
| C12 | C1 | C6 | HC6 | 0.8° | 0.3° |
| C1 | C12 | C13 | H121 | 125.3° | 120.0° |
| C1 | C12 | C13 | H122 | 125.3° | 120.0° |
| C1 | C12 | H121 | H122 | 115.3° | 119.9° |
| C1 | C12 | C13 | C14 | 62.4° | 179.9° |
| C1 | C12 | C13 | N17 | 178.5° | 60.0° |
| C1 | C12 | C13 | HC13 | 60.1° | 60.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | HC4 | 179.8° | 180.0° |
| HC2 | C2 | C3 | C4 | 180.0° | 179.9° |
| HC2 | C2 | C3 | HC3 | 0.0° | 0.1° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | HC5 | 180.0° | 179.9° |
| HC3 | C3 | C4 | C5 | 179.8° | 180.0° |
| HC3 | C3 | C4 | HC4 | 0.2° | 0.2° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.8° |
| C4 | C5 | C6 | HC6 | 179.8° | 179.9° |
| HC4 | C4 | C5 | C6 | 179.9° | 179.7° |
| HC4 | C4 | C5 | HC5 | 0.1° | 0.1° |
| HC5 | C5 | C6 | HC6 | 0.3° | 0.3° |
| C13 | C12 | H121 | H122 | 115.3° | 120.1° |
| C12 | C13 | C14 | N17 | 125.1° | 120.1° |
| C12 | C13 | C14 | HC13 | 116.1° | 120.0° |
| C12 | C13 | N17 | HC13 | 115.9° | 120.0° |
| C12 | C13 | C14 | O15 | 100.4° | 90.1° |
| C12 | C13 | C14 | O16 | 79.8° | 90.0° |
| C12 | C13 | N17 | S18 | 168.9° | 120.0° |
| C12 | C13 | N17 | HN17 | 43.6° | 60.0° |
| H121 | C12 | C13 | C14 | 172.3° | 60.1° |
| H121 | C12 | C13 | N17 | 53.2° | 60.0° |
| H121 | C12 | C13 | HC13 | 65.2° | 180.0° |
| H122 | C12 | C13 | C14 | 62.9° | 59.9° |
| H122 | C12 | C13 | N17 | 56.3° | 180.0° |
| H122 | C12 | C13 | HC13 | 174.6° | 60.0° |
| C14 | C13 | N17 | HC13 | 122.6° | 120.0° |
| C13 | C14 | O15 | O16 | 179.8° | 179.9° |
| C13 | C14 | O15 | HO15 | 180.0° | 180.0° |
| C14 | C13 | N17 | S18 | 69.6° | 120.0° |
| C14 | C13 | N17 | HN17 | 165.1° | 60.1° |
| N17 | C13 | C14 | O15 | 134.5° | 30.0° |
| N17 | C13 | C14 | O16 | 45.3° | 149.9° |
| C13 | N17 | S18 | HN17 | 125.2° | 180.0° |
| C13 | N17 | S18 | N19 | 63.0° | 60.0° |
| C13 | N17 | S18 | O20 | 179.5° | 52.6° |
| C13 | N17 | S18 | O21 | 45.7° | 172.6° |
| HC13 | C13 | C14 | O15 | 15.7° | 149.9° |
| HC13 | C13 | C14 | O16 | 164.1° | 30.0° |
| HC13 | C13 | N17 | S18 | 53.0° | 0.0° |
| HC13 | C13 | N17 | HN17 | 72.2° | 180.0° |
| O16 | C14 | O15 | HO15 | 0.1° | 0.1° |
| N17 | S18 | N19 | O20 | 120.5° | 112.5° |
| N17 | S18 | N19 | O21 | 114.3° | 112.7° |
| N17 | S18 | O20 | O21 | 127.1° | 123.2° |
| N17 | S18 | N19 | H191 | 54.7° | 180.0° |
| N17 | S18 | N19 | H192 | 180.0° | 0.2° |
| HN17 | N17 | S18 | N19 | 62.3° | 120.1° |
| HN17 | N17 | S18 | O20 | 54.2° | 127.4° |
| HN17 | N17 | S18 | O21 | 170.9° | 7.4° |
| N19 | S18 | O20 | O21 | 107.2° | 123.1° |
| S18 | N19 | H191 | H192 | 130.0° | 179.9° |
| O20 | S18 | N19 | H191 | 175.2° | 67.5° |
| O20 | S18 | N19 | H192 | 59.5° | 112.4° |
| O21 | S18 | N19 | H191 | 59.6° | 67.3° |
| O21 | S18 | N19 | H192 | 65.7° | 112.8° |
