RKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | S21 | sing | 1.75Å | 1.69Å | Aromatic |
| C20 | C19 | doub | 1.32Å | 1.40Å | Aromatic |
| S21 | C22 | sing | 1.76Å | 1.70Å | Aromatic |
| C19 | C18 | sing | 1.45Å | 1.44Å | Aromatic |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| C22 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.51Å | |
| C12 | N11 | sing | 1.35Å | 1.44Å | |
| C14 | N15 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.44Å | |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| N17 | C16 | doub | 1.31Å | 1.32Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S21 | C20 | C19 | 106.1° | 111.5° |
| C20 | S21 | C22 | 98.5° | 92.2° |
| S21 | C20 | H201 | 126.9° | 124.3° |
| C20 | C19 | C18 | 115.2° | 114.9° |
| C19 | C20 | H201 | 126.9° | 124.2° |
| C20 | C19 | H191 | 122.4° | 122.6° |
| S21 | C22 | C18 | 107.8° | 109.7° |
| S21 | C22 | C14 | 134.1° | 131.7° |
| C19 | C18 | C22 | 112.3° | 111.8° |
| C19 | C18 | N17 | 128.8° | 130.2° |
| C18 | C19 | H191 | 122.4° | 122.6° |
| O13 | C12 | C14 | 121.1° | 120.0° |
| O13 | C12 | N11 | 121.4° | 120.0° |
| C18 | C22 | C14 | 118.1° | 118.6° |
| C22 | C18 | N17 | 118.9° | 118.0° |
| C22 | C14 | C12 | 119.4° | 120.6° |
| C22 | C14 | N15 | 120.3° | 118.7° |
| C18 | N17 | C16 | 120.7° | 121.1° |
| C14 | C12 | N11 | 117.5° | 120.0° |
| C12 | C14 | N15 | 120.3° | 120.6° |
| C12 | N11 | C10 | 119.7° | 120.0° |
| C12 | N11 | H111 | 120.1° | 120.0° |
| C14 | N15 | C16 | 119.7° | 120.9° |
| N11 | C10 | C09 | 111.0° | 109.5° |
| N11 | C10 | H101 | 109.1° | 109.5° |
| N11 | C10 | H102 | 109.1° | 109.5° |
| C10 | N11 | H111 | 120.2° | 120.0° |
| C10 | C09 | C08 | 117.6° | 120.0° |
| C10 | C09 | C23 | 121.4° | 120.0° |
| C09 | C10 | H101 | 109.1° | 109.5° |
| C09 | C10 | H102 | 109.1° | 109.4° |
| N17 | C16 | N15 | 122.3° | 122.7° |
| N17 | C16 | H161 | 118.8° | 118.6° |
| N15 | C16 | H161 | 118.8° | 118.7° |
| C08 | C09 | C23 | 121.0° | 120.0° |
| C09 | C08 | C07 | 119.5° | 120.0° |
| C09 | C08 | H081 | 120.3° | 120.0° |
| C09 | C23 | C05 | 119.6° | 120.0° |
| C09 | C23 | H231 | 120.2° | 120.1° |
| C08 | C07 | C06 | 120.1° | 120.0° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.2° | 120.1° |
| C23 | C05 | C06 | 119.1° | 120.0° |
| C23 | C05 | C04 | 122.1° | 120.0° |
| C05 | C23 | H231 | 120.2° | 119.9° |
| C07 | C06 | C05 | 120.7° | 120.0° |
| C07 | C06 | H061 | 119.6° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C06 | C05 | C04 | 118.9° | 120.0° |
| C05 | C06 | H061 | 119.6° | 120.0° |
| C05 | C04 | C02 | 110.6° | 109.5° |
| C05 | C04 | H042 | 109.2° | 109.4° |
| C05 | C04 | H041 | 109.1° | 109.5° |
| C04 | C02 | O03 | 118.1° | 120.0° |
| C04 | C02 | O01 | 122.3° | 120.0° |
| C02 | C04 | H042 | 109.2° | 109.5° |
| C02 | C04 | H041 | 109.2° | 109.5° |
| O03 | C02 | O01 | 119.7° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S21 | C20 | C19 | H201 | 180.0° | 180.0° |
| S21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | S21 | C22 | C18 | 0.2° | 0.1° |
| C20 | S21 | C22 | C14 | 179.8° | 179.8° |
| S21 | C20 | C19 | H191 | 179.9° | 179.8° |
| C19 | C20 | S21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C20 | C19 | C18 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | N17 | 179.9° | 180.0° |
| S21 | C22 | C18 | C19 | 0.2° | 0.2° |
| S21 | C22 | C18 | C14 | 179.7° | 179.9° |
| S21 | C22 | C18 | N17 | 180.0° | 180.0° |
| S21 | C22 | C14 | C12 | 0.2° | 0.5° |
| S21 | C22 | C14 | N15 | 179.9° | 179.5° |
| C22 | S21 | C20 | H201 | 179.9° | 180.0° |
| C19 | C18 | C22 | N17 | 179.8° | 179.8° |
| C19 | C18 | C22 | C14 | 179.9° | 179.7° |
| C19 | C18 | N17 | C16 | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 179.9° | 179.9° |
| O13 | C12 | C14 | C22 | 9.1° | 1.0° |
| O13 | C12 | C14 | N11 | 179.8° | 180.0° |
| O13 | C12 | C14 | N15 | 171.0° | 180.0° |
| O13 | C12 | N11 | C10 | 0.4° | 0.0° |
| O13 | C12 | N11 | H111 | 179.6° | 180.0° |
| C18 | C22 | C14 | C12 | 179.8° | 179.7° |
| C18 | C22 | C14 | N15 | 0.2° | 0.7° |
| C22 | C18 | N17 | C16 | 0.2° | 0.3° |
| C22 | C18 | C19 | H191 | 179.8° | 179.7° |
| C14 | C22 | C18 | N17 | 0.3° | 0.1° |
| C22 | C14 | C12 | N15 | 179.9° | 179.0° |
| C22 | C14 | C12 | N11 | 171.1° | 179.0° |
| C22 | C14 | N15 | C16 | 0.2° | 0.9° |
| C18 | N17 | C16 | N15 | 0.2° | 0.0° |
| C18 | N17 | C16 | H161 | 179.8° | 180.0° |
| N17 | C18 | C19 | H191 | 0.1° | 0.0° |
| C14 | C12 | N11 | C10 | 179.8° | 180.0° |
| C12 | C14 | N15 | C16 | 179.9° | 179.9° |
| C14 | C12 | N11 | H111 | 0.2° | 0.0° |
| N11 | C12 | C14 | N15 | 8.8° | 0.0° |
| C12 | N11 | C10 | H111 | 180.0° | 180.0° |
| C12 | N11 | C10 | C09 | 117.7° | 180.0° |
| C12 | N11 | C10 | H101 | 2.5° | 60.0° |
| C12 | N11 | C10 | H102 | 122.0° | 60.0° |
| C14 | N15 | C16 | N17 | 0.1° | 0.6° |
| C14 | N15 | C16 | H161 | 179.9° | 179.4° |
| N11 | C10 | C09 | H101 | 120.2° | 120.0° |
| N11 | C10 | C09 | H102 | 120.2° | 120.0° |
| N11 | C10 | C09 | C08 | 97.0° | 90.0° |
| N11 | C10 | C09 | C23 | 83.4° | 89.7° |
| N11 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | C09 | C08 | C23 | 179.6° | 179.7° |
| C10 | C09 | C08 | C07 | 179.3° | 180.0° |
| C10 | C09 | C23 | C05 | 179.3° | 179.7° |
| C09 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C09 | C08 | H081 | 0.7° | 0.1° |
| C10 | C09 | C23 | H231 | 0.8° | 0.0° |
| C09 | C10 | N11 | H111 | 62.3° | 0.0° |
| N17 | C16 | N15 | H161 | 180.0° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C23 | C05 | 0.4° | 0.6° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C09 | C10 | H101 | 142.8° | 150.0° |
| C08 | C09 | C10 | H102 | 23.2° | 30.0° |
| C09 | C08 | C07 | H071 | 179.9° | 179.9° |
| C08 | C09 | C23 | H231 | 179.6° | 179.7° |
| C23 | C09 | C08 | C07 | 0.3° | 0.3° |
| C09 | C23 | C05 | H231 | 180.0° | 179.7° |
| C09 | C23 | C05 | C06 | 0.2° | 0.6° |
| C09 | C23 | C05 | C04 | 179.7° | 179.7° |
| C23 | C09 | C10 | H101 | 36.9° | 30.3° |
| C23 | C09 | C10 | H102 | 156.4° | 150.3° |
| C23 | C09 | C08 | H081 | 179.7° | 179.8° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C23 | C05 | C06 | C07 | 0.1° | 0.3° |
| C23 | C05 | C06 | C04 | 179.9° | 179.7° |
| C23 | C05 | C04 | C02 | 119.3° | 90.3° |
| C23 | C05 | C04 | H042 | 0.9° | 149.7° |
| C23 | C05 | C04 | H041 | 120.5° | 29.7° |
| C23 | C05 | C06 | H061 | 179.9° | 179.7° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C06 | C05 | C04 | C02 | 60.7° | 90.0° |
| C06 | C05 | C04 | H042 | 179.1° | 30.0° |
| C06 | C05 | C04 | H041 | 59.5° | 150.0° |
| C05 | C06 | C07 | H071 | 180.0° | 179.9° |
| C06 | C05 | C23 | H231 | 179.8° | 179.7° |
| C05 | C04 | C02 | H042 | 120.2° | 120.0° |
| C05 | C04 | C02 | H041 | 120.2° | 120.0° |
| C05 | C04 | C02 | O03 | 21.5° | 0.0° |
| C05 | C04 | C02 | O01 | 157.7° | 180.0° |
| C05 | C04 | H042 | H041 | 119.4° | 119.9° |
| C04 | C05 | C06 | H061 | 0.1° | 0.0° |
| C04 | C05 | C23 | H231 | 0.3° | 0.0° |
| C04 | C02 | O03 | O01 | 179.2° | 180.0° |
| C02 | C04 | H042 | H041 | 119.5° | 120.0° |
| C04 | C02 | O01 | H1 | 179.1° | 180.0° |
| O03 | C02 | C04 | H042 | 98.7° | 120.0° |
| O03 | C02 | C04 | H041 | 141.6° | 120.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | H042 | 82.1° | 60.0° |
| O01 | C02 | C04 | H041 | 37.5° | 60.0° |
| H101 | C10 | N11 | H111 | 177.5° | 120.0° |
| H102 | C10 | N11 | H111 | 58.0° | 120.0° |
| H201 | C20 | C19 | H191 | 0.1° | 0.2° |
| H061 | C06 | C07 | H071 | 0.0° | 0.1° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
