RKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR09 | C08 | sing | 1.89Å | 1.92Å | |
| C10 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| O24 | C13 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C04 | N12 | sing | 1.46Å | 1.45Å | |
| C13 | N12 | sing | 1.35Å | 1.43Å | |
| C13 | C14 | sing | 1.47Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C23 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| F22 | C21 | sing | 1.35Å | 1.36Å | |
| O25 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
| C19 | N18 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.32Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | 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 | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR09 | C08 | C10 | 120.1° | 120.0° |
| BR09 | C08 | C07 | 118.2° | 120.0° |
| C08 | C10 | C11 | 118.7° | 120.0° |
| C10 | C08 | C07 | 121.7° | 120.0° |
| C08 | C10 | H101 | 120.6° | 119.9° |
| C10 | C11 | C05 | 119.9° | 120.0° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C11 | C10 | H101 | 120.6° | 120.0° |
| C08 | C07 | C06 | 119.4° | 120.0° |
| C08 | C07 | H071 | 120.3° | 120.0° |
| C11 | C05 | C06 | 121.0° | 120.0° |
| C11 | C05 | C04 | 118.5° | 120.0° |
| C05 | C11 | H111 | 120.1° | 120.0° |
| C07 | C06 | C05 | 119.3° | 120.0° |
| C07 | C06 | H061 | 120.3° | 120.0° |
| C06 | C07 | H071 | 120.3° | 120.0° |
| C06 | C05 | C04 | 120.5° | 120.0° |
| C05 | C06 | H061 | 120.3° | 120.0° |
| C05 | C04 | C03 | 109.4° | 109.5° |
| C05 | C04 | N12 | 111.8° | 109.5° |
| C05 | C04 | H041 | 108.7° | 109.5° |
| O24 | C13 | N12 | 118.5° | 120.0° |
| O24 | C13 | C14 | 122.0° | 120.0° |
| C03 | C04 | N12 | 108.6° | 109.5° |
| C04 | C03 | C02 | 113.2° | 109.5° |
| C04 | C03 | H032 | 108.5° | 109.5° |
| C04 | C03 | H031 | 108.5° | 109.4° |
| C03 | C04 | H041 | 108.6° | 109.5° |
| C04 | N12 | C13 | 120.5° | 120.0° |
| N12 | C04 | H041 | 109.6° | 109.4° |
| C04 | N12 | H121 | 119.8° | 120.0° |
| N12 | C13 | C14 | 119.4° | 120.0° |
| C13 | N12 | H121 | 119.8° | 120.0° |
| C13 | C14 | C23 | 117.9° | 120.3° |
| C13 | C14 | C15 | 122.4° | 120.3° |
| C03 | C02 | O25 | 120.0° | 120.0° |
| C03 | C02 | O01 | 119.9° | 120.0° |
| C02 | C03 | H032 | 108.5° | 109.5° |
| C02 | C03 | H031 | 108.5° | 109.5° |
| C14 | C23 | C21 | 119.9° | 120.3° |
| C23 | C14 | C15 | 119.8° | 119.5° |
| C14 | C23 | H231 | 120.1° | 119.9° |
| C23 | C21 | F22 | 120.3° | 119.7° |
| C23 | C21 | C20 | 121.0° | 120.6° |
| C21 | C23 | H231 | 120.1° | 119.8° |
| C14 | C15 | N16 | 134.1° | 133.5° |
| C14 | C15 | C19 | 119.5° | 119.4° |
| F22 | C21 | C20 | 118.8° | 119.7° |
| O25 | C02 | O01 | 120.1° | 120.0° |
| C02 | O01 | H2 | 109.5° | 117.0° |
| C21 | C20 | C19 | 119.5° | 120.2° |
| C21 | C20 | H201 | 120.2° | 119.9° |
| N16 | C15 | C19 | 106.4° | 107.1° |
| C15 | N16 | C17 | 108.2° | 109.8° |
| C15 | C19 | C20 | 120.3° | 120.1° |
| C15 | C19 | N18 | 107.5° | 105.9° |
| C20 | C19 | N18 | 132.2° | 134.0° |
| C19 | C20 | H201 | 120.2° | 119.9° |
| N16 | C17 | N18 | 110.1° | 110.0° |
| N16 | C17 | H171 | 125.0° | 125.0° |
| C19 | N18 | C17 | 107.9° | 107.2° |
| C19 | N18 | H181 | 126.0° | 126.4° |
| N18 | C17 | H171 | 125.0° | 125.0° |
| C17 | N18 | H181 | 126.0° | 126.4° |
| H032 | C03 | H031 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR09 | C08 | C10 | C07 | 179.7° | 179.5° |
| BR09 | C08 | C10 | C11 | 179.6° | 180.0° |
| BR09 | C08 | C07 | C06 | 179.4° | 179.8° |
| BR09 | C08 | C10 | H101 | 0.4° | 0.0° |
| BR09 | C08 | C07 | H071 | 0.6° | 0.3° |
| C08 | C10 | C11 | H101 | 180.0° | 179.9° |
| C08 | C10 | C11 | C05 | 0.1° | 0.0° |
| C10 | C08 | C07 | C06 | 0.3° | 0.8° |
| C08 | C10 | C11 | H111 | 179.9° | 179.7° |
| C10 | C08 | C07 | H071 | 179.7° | 179.8° |
| C11 | C10 | C08 | C07 | 0.1° | 0.5° |
| C10 | C11 | C05 | H111 | 180.0° | 179.7° |
| C10 | C11 | C05 | C06 | 0.1° | 0.2° |
| C10 | C11 | C05 | C04 | 179.9° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.5° |
| C08 | C07 | C06 | C05 | 0.3° | 0.5° |
| C07 | C08 | C10 | H101 | 179.9° | 179.5° |
| C08 | C07 | C06 | H061 | 179.7° | 179.5° |
| C11 | C05 | C06 | C07 | 0.1° | 0.0° |
| C11 | C05 | C06 | C04 | 180.0° | 179.9° |
| C11 | C05 | C04 | C03 | 69.1° | 99.9° |
| C11 | C05 | C04 | N12 | 170.5° | 140.0° |
| C05 | C11 | C10 | H101 | 179.9° | 180.0° |
| C11 | C05 | C04 | H041 | 49.3° | 20.1° |
| C11 | C05 | C06 | H061 | 179.9° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 110.9° | 80.0° |
| C06 | C05 | C04 | N12 | 9.5° | 40.0° |
| C06 | C05 | C11 | H111 | 179.9° | 179.9° |
| C06 | C05 | C04 | H041 | 130.6° | 160.0° |
| C05 | C06 | C07 | H071 | 179.7° | 180.0° |
| C05 | C04 | C03 | N12 | 122.3° | 120.0° |
| C05 | C04 | C03 | H041 | 118.5° | 120.0° |
| C05 | C04 | N12 | H041 | 120.6° | 120.0° |
| C05 | C04 | N12 | C13 | 81.7° | 88.4° |
| C05 | C04 | C03 | C02 | 74.3° | 174.3° |
| C04 | C05 | C11 | H111 | 0.1° | 0.0° |
| C05 | C04 | C03 | H032 | 46.3° | 54.2° |
| C05 | C04 | C03 | H031 | 165.2° | 65.7° |
| C04 | C05 | C06 | H061 | 0.0° | 0.0° |
| C05 | C04 | N12 | H121 | 98.3° | 91.6° |
| O24 | C13 | N12 | C04 | 2.8° | 4.8° |
| O24 | C13 | N12 | C14 | 176.6° | 180.0° |
| O24 | C13 | C14 | C23 | 14.6° | 180.0° |
| O24 | C13 | C14 | C15 | 166.8° | 0.0° |
| O24 | C13 | N12 | H121 | 177.2° | 175.1° |
| C03 | C04 | N12 | H041 | 118.6° | 120.0° |
| C03 | C04 | N12 | C13 | 157.5° | 151.6° |
| C04 | C03 | C02 | H032 | 120.6° | 120.1° |
| C04 | C03 | C02 | H031 | 120.6° | 120.0° |
| C04 | C03 | C02 | O25 | 60.0° | 4.6° |
| C04 | C03 | C02 | O01 | 119.3° | 175.4° |
| C04 | C03 | H032 | H031 | 118.3° | 119.9° |
| C03 | C04 | N12 | H121 | 22.6° | 28.4° |
| C04 | N12 | C13 | H121 | 180.0° | 180.0° |
| C04 | N12 | C13 | C14 | 179.5° | 175.2° |
| N12 | C04 | C03 | C02 | 48.0° | 65.7° |
| N12 | C04 | C03 | H032 | 168.6° | 174.2° |
| N12 | C04 | C03 | H031 | 72.5° | 54.3° |
| N12 | C13 | C14 | C23 | 161.9° | 0.0° |
| N12 | C13 | C14 | C15 | 16.7° | 180.0° |
| C13 | N12 | C04 | H041 | 38.9° | 31.6° |
| C13 | C14 | C23 | C15 | 178.6° | 180.0° |
| C13 | C14 | C23 | C21 | 179.1° | 180.0° |
| C13 | C14 | C15 | N16 | 1.5° | 0.0° |
| C13 | C14 | C15 | C19 | 179.3° | 179.7° |
| C13 | C14 | C23 | H231 | 0.9° | 0.0° |
| C14 | C13 | N12 | H121 | 0.5° | 4.9° |
| C03 | C02 | O25 | O01 | 179.3° | 180.0° |
| C02 | C03 | H032 | H031 | 118.3° | 120.0° |
| C02 | C03 | C04 | H041 | 167.2° | 54.3° |
| C03 | C02 | O01 | H2 | 179.3° | 180.0° |
| C14 | C23 | C21 | H231 | 180.0° | 179.9° |
| C14 | C23 | C21 | F22 | 179.8° | 179.9° |
| C14 | C23 | C21 | C20 | 0.1° | 0.4° |
| C23 | C14 | C15 | N16 | 179.9° | 180.0° |
| C23 | C14 | C15 | C19 | 0.7° | 0.2° |
| C21 | C23 | C14 | C15 | 0.4° | 0.1° |
| C23 | C21 | F22 | C20 | 180.0° | 179.6° |
| C23 | C21 | C20 | C19 | 0.2° | 0.4° |
| C23 | C21 | C20 | H201 | 179.8° | 179.7° |
| C14 | C15 | N16 | C19 | 179.2° | 179.8° |
| C14 | C15 | C19 | C20 | 0.8° | 0.2° |
| C14 | C15 | N16 | C17 | 179.3° | 180.0° |
| C14 | C15 | C19 | N18 | 179.5° | 179.8° |
| C15 | C14 | C23 | H231 | 179.6° | 180.0° |
| F22 | C21 | C20 | C19 | 179.8° | 180.0° |
| F22 | C21 | C20 | H201 | 0.2° | 0.2° |
| F22 | C21 | C23 | H231 | 0.2° | 0.1° |
| O25 | C02 | C03 | H032 | 60.5° | 124.6° |
| O25 | C02 | C03 | H031 | 179.4° | 115.4° |
| O25 | C02 | O01 | H2 | 0.0° | 0.0° |
| O01 | C02 | C03 | H032 | 120.2° | 55.4° |
| O01 | C02 | C03 | H031 | 1.3° | 64.6° |
| C21 | C20 | C19 | C15 | 0.5° | 0.2° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C21 | C20 | C19 | N18 | 179.8° | 179.4° |
| C20 | C21 | C23 | H231 | 179.9° | 179.7° |
| N16 | C15 | C19 | C20 | 179.8° | 180.0° |
| N16 | C15 | C19 | N18 | 0.1° | 0.4° |
| C15 | N16 | C17 | N18 | 0.0° | 0.0° |
| C15 | N16 | C17 | H171 | 179.9° | 179.8° |
| C15 | C19 | C20 | N18 | 179.7° | 179.5° |
| C19 | C15 | N16 | C17 | 0.0° | 0.2° |
| C15 | C19 | N18 | C17 | 0.1° | 0.4° |
| C15 | C19 | C20 | H201 | 179.5° | 180.0° |
| C15 | C19 | N18 | H181 | 179.9° | 179.6° |
| C20 | C19 | N18 | C17 | 179.8° | 179.9° |
| C20 | C19 | N18 | H181 | 0.2° | 0.1° |
| N16 | C17 | N18 | C19 | 0.1° | 0.2° |
| N16 | C17 | N18 | H171 | 180.0° | 179.8° |
| N16 | C17 | N18 | H181 | 179.9° | 179.8° |
| C19 | N18 | C17 | H181 | 180.0° | 180.0° |
| C19 | N18 | C17 | H171 | 179.9° | 180.0° |
| N18 | C19 | C20 | H201 | 0.2° | 0.5° |
| H171 | C17 | N18 | H181 | 0.1° | 0.0° |
| H111 | C11 | C10 | H101 | 0.1° | 0.3° |
| H032 | C03 | C04 | H041 | 72.2° | 65.8° |
| H031 | C03 | C04 | H041 | 46.7° | 174.2° |
| H041 | C04 | N12 | H121 | 141.1° | 148.4° |
| H061 | C06 | C07 | H071 | 0.3° | 0.0° |
