RB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C19 | N7 | sing | 1.47Å | 1.49Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| N7 | N8 | sing | 1.40Å | 1.23Å | Aromatic |
| N7 | C3 | sing | 1.36Å | 1.33Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.33Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C4 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | O18 | sing | 1.36Å | 1.36Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | H201 | 109.4° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C20 | C19 | C21 | 109.8° | 109.5° |
| C20 | C19 | C22 | 109.7° | 109.5° |
| C20 | C19 | N7 | 108.7° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| C21 | C19 | C22 | 110.1° | 109.5° |
| C21 | C19 | N7 | 109.4° | 109.5° |
| C19 | C21 | H211 | 109.4° | 109.4° |
| C19 | C21 | H212 | 109.4° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C22 | C19 | N7 | 109.0° | 109.5° |
| C19 | C22 | H221 | 109.4° | 109.5° |
| C19 | C22 | H222 | 109.4° | 109.5° |
| C19 | C22 | H223 | 109.5° | 109.5° |
| C19 | N7 | N8 | 123.5° | 125.9° |
| C19 | N7 | C3 | 124.5° | 125.8° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| N8 | N7 | C3 | 112.0° | 108.3° |
| N7 | N8 | C9 | 110.7° | 109.6° |
| N7 | C3 | N2 | 134.3° | 134.7° |
| N7 | C3 | C4 | 105.8° | 106.5° |
| N8 | C9 | C4 | 106.5° | 108.5° |
| N8 | C9 | C11 | 126.2° | 125.7° |
| N2 | C3 | C4 | 119.9° | 118.8° |
| C3 | N2 | C1 | 120.3° | 120.7° |
| C3 | C4 | C5 | 118.0° | 118.3° |
| C3 | C4 | C9 | 105.1° | 107.0° |
| N2 | C1 | N6 | 121.2° | 122.6° |
| N2 | C1 | H1 | 119.4° | 118.7° |
| N6 | C1 | H1 | 119.4° | 118.6° |
| C1 | N6 | C5 | 121.6° | 121.2° |
| N6 | C5 | N10 | 120.7° | 120.8° |
| N6 | C5 | C4 | 119.0° | 118.3° |
| N10 | C5 | C4 | 120.3° | 120.8° |
| C5 | N10 | H101 | 125.3° | 120.0° |
| C5 | N10 | H102 | 109.5° | 120.0° |
| C5 | C4 | C9 | 137.0° | 134.7° |
| H101 | N10 | H102 | 125.3° | 120.0° |
| C4 | C9 | C11 | 127.3° | 125.8° |
| C9 | C11 | C12 | 110.4° | 109.5° |
| C9 | C11 | H111 | 108.9° | 109.5° |
| C9 | C11 | H112 | 109.2° | 109.4° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 109.2° | 109.4° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | C17 | 119.7° | 120.0° |
| H111 | C11 | H112 | 110.2° | 109.5° |
| C13 | C12 | C17 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C12 | C17 | C16 | 120.2° | 120.2° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.1° | 119.9° |
| C13 | C14 | O18 | 119.9° | 120.1° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C16 | C15 | C14 | 119.9° | 119.9° |
| C16 | C15 | H15 | 120.1° | 120.1° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | O18 | 120.0° | 120.1° |
| C14 | O18 | H18 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | C22 | 120.9° | 120.0° |
| C20 | C19 | C21 | N7 | 119.2° | 120.0° |
| C20 | C19 | C22 | N7 | 118.9° | 120.0° |
| C20 | C19 | C21 | H211 | 23.5° | 60.0° |
| C20 | C19 | C21 | H212 | 143.5° | 180.0° |
| C20 | C19 | C21 | H213 | 96.5° | 60.0° |
| C20 | C19 | C22 | H221 | 65.0° | 60.0° |
| C20 | C19 | C22 | H222 | 175.0° | 180.0° |
| C20 | C19 | C22 | H223 | 55.0° | 60.0° |
| C20 | C19 | N7 | N8 | 0.2° | 0.0° |
| C20 | C19 | N7 | C3 | 178.7° | 179.7° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H201 | C20 | C19 | C21 | 137.4° | 60.0° |
| H201 | C20 | C19 | C22 | 16.3° | 180.0° |
| H201 | C20 | C19 | N7 | 102.9° | 60.0° |
| H202 | C20 | C19 | C21 | 102.6° | 180.0° |
| H202 | C20 | C19 | C22 | 136.3° | 60.0° |
| H202 | C20 | C19 | N7 | 17.1° | 60.0° |
| H203 | C20 | C19 | C21 | 17.4° | 60.0° |
| H203 | C20 | C19 | C22 | 103.7° | 60.0° |
| H203 | C20 | C19 | N7 | 137.1° | 180.0° |
| C21 | C19 | C22 | N7 | 120.1° | 120.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C19 | C22 | H221 | 56.0° | 180.0° |
| C21 | C19 | C22 | H222 | 64.0° | 60.0° |
| C21 | C19 | C22 | H223 | 176.0° | 60.0° |
| C21 | C19 | N7 | N8 | 120.1° | 120.0° |
| C21 | C19 | N7 | C3 | 58.8° | 59.7° |
| C22 | C19 | C21 | H211 | 144.4° | 60.0° |
| C22 | C19 | C21 | H212 | 95.6° | 60.0° |
| C22 | C19 | C21 | H213 | 24.4° | 180.0° |
| C19 | C22 | H221 | H222 | 120.0° | 120.0° |
| C19 | C22 | H221 | H223 | 120.0° | 120.0° |
| C19 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C19 | N7 | N8 | 119.4° | 120.0° |
| C22 | C19 | N7 | C3 | 61.7° | 60.3° |
| N7 | C19 | C21 | H211 | 95.8° | 180.0° |
| N7 | C19 | C21 | H212 | 24.2° | 60.0° |
| N7 | C19 | C21 | H213 | 144.3° | 60.0° |
| N7 | C19 | C22 | H221 | 176.1° | 60.0° |
| N7 | C19 | C22 | H222 | 56.0° | 60.0° |
| N7 | C19 | C22 | H223 | 64.0° | 180.0° |
| C19 | N7 | N8 | C3 | 179.0° | 179.7° |
| C19 | N7 | N8 | C9 | 179.7° | 180.0° |
| C19 | N7 | C3 | N2 | 0.4° | 0.8° |
| C19 | N7 | C3 | C4 | 179.4° | 179.8° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| N8 | N7 | C3 | N2 | 179.5° | 179.5° |
| N8 | N7 | C3 | C4 | 0.4° | 0.4° |
| N7 | N8 | C9 | C4 | 0.7° | 0.0° |
| N7 | N8 | C9 | C11 | 179.4° | 180.0° |
| C3 | N7 | N8 | C9 | 0.7° | 0.3° |
| N7 | C3 | N2 | C4 | 179.8° | 178.9° |
| N7 | C3 | N2 | C1 | 179.8° | 179.5° |
| N7 | C3 | C4 | C5 | 180.0° | 179.8° |
| N7 | C3 | C4 | C9 | 0.0° | 0.4° |
| N8 | C9 | C4 | C3 | 0.4° | 0.3° |
| N8 | C9 | C4 | C5 | 179.6° | 180.0° |
| N8 | C9 | C4 | C11 | 178.7° | 180.0° |
| N8 | C9 | C11 | C12 | 30.6° | 83.6° |
| N8 | C9 | C11 | H111 | 150.2° | 36.4° |
| N8 | C9 | C11 | H112 | 89.4° | 156.5° |
| C3 | N2 | C1 | N6 | 0.4° | 0.3° |
| C3 | N2 | C1 | H1 | 179.6° | 179.7° |
| N2 | C3 | C4 | C5 | 0.1° | 0.6° |
| N2 | C3 | C4 | C9 | 179.9° | 179.6° |
| C4 | C3 | N2 | C1 | 0.4° | 0.6° |
| C3 | C4 | C5 | N6 | 0.2° | 0.3° |
| C3 | C4 | C5 | N10 | 179.5° | 179.7° |
| C3 | C4 | C5 | C9 | 180.0° | 179.7° |
| C3 | C4 | C9 | C11 | 179.1° | 179.7° |
| N2 | C1 | N6 | H1 | 180.0° | 180.0° |
| N2 | C1 | N6 | C5 | 0.1° | 0.0° |
| C1 | N6 | C5 | N10 | 179.5° | 180.0° |
| C1 | N6 | C5 | C4 | 0.2° | 0.0° |
| H1 | C1 | N6 | C5 | 179.9° | 180.0° |
| N6 | C5 | N10 | C4 | 179.3° | 179.9° |
| N6 | C5 | N10 | H101 | 179.7° | 173.3° |
| N6 | C5 | N10 | H102 | 0.4° | 6.7° |
| N6 | C5 | C4 | C9 | 179.8° | 180.0° |
| C5 | N10 | H101 | H102 | 180.0° | 180.0° |
| N10 | C5 | C4 | C9 | 0.5° | 0.0° |
| C4 | C5 | N10 | H101 | 0.4° | 6.7° |
| C4 | C5 | N10 | H102 | 179.7° | 173.3° |
| C5 | C4 | C9 | C11 | 0.9° | 0.0° |
| C4 | C9 | C11 | C12 | 150.9° | 96.5° |
| C4 | C9 | C11 | H111 | 31.3° | 143.5° |
| C4 | C9 | C11 | H112 | 89.0° | 23.5° |
| C9 | C11 | C12 | H111 | 119.6° | 120.0° |
| C9 | C11 | C12 | H112 | 120.0° | 119.9° |
| C9 | C11 | H111 | H112 | 119.8° | 120.0° |
| C9 | C11 | C12 | C13 | 82.9° | 90.2° |
| C9 | C11 | C12 | C17 | 97.7° | 90.0° |
| C12 | C11 | H111 | H112 | 119.7° | 120.0° |
| C11 | C12 | C13 | C17 | 179.4° | 179.8° |
| C11 | C12 | C13 | C14 | 179.2° | 179.8° |
| C11 | C12 | C13 | H13 | 0.9° | 0.2° |
| C11 | C12 | C17 | C16 | 178.9° | 180.0° |
| C11 | C12 | C17 | H17 | 1.1° | 0.1° |
| H111 | C11 | C12 | C13 | 157.6° | 149.7° |
| H111 | C11 | C12 | C17 | 21.9° | 30.0° |
| H112 | C11 | C12 | C13 | 37.2° | 29.7° |
| H112 | C11 | C12 | C17 | 142.3° | 150.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C13 | C12 | C17 | C16 | 0.6° | 0.2° |
| C13 | C12 | C17 | H17 | 179.4° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.5° |
| C12 | C13 | C14 | O18 | 179.6° | 179.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.5° |
| C17 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.3° | 0.0° |
| C12 | C17 | C16 | H16 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.3° |
| C13 | C14 | C15 | O18 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 179.5° | 179.8° |
| C13 | C14 | O18 | H18 | 30.5° | 89.8° |
| H13 | C13 | C14 | C15 | 179.8° | 179.9° |
| H13 | C13 | C14 | O18 | 0.4° | 0.2° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H15 | 179.7° | 179.9° |
| H17 | C17 | C16 | C15 | 179.7° | 179.9° |
| H17 | C17 | C16 | H16 | 0.3° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | O18 | 179.3° | 180.0° |
| H16 | C16 | C15 | C14 | 179.7° | 180.0° |
| H16 | C16 | C15 | H15 | 0.3° | 0.1° |
| C15 | C14 | O18 | H18 | 149.4° | 90.0° |
| H15 | C15 | C14 | O18 | 0.7° | 0.1° |
