Y0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | O22 | sing | 1.36Å | 1.42Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| C20 | O21 | sing | 1.36Å | 1.39Å | |
| C14 | N13 | sing | 1.47Å | 1.49Å | |
| N13 | C8 | sing | 1.38Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | N7 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.35Å | Aromatic |
| N7 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.47Å | |
| N9 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.0° | 120.2° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | H181 | 120.3° | 120.0° |
| C17 | C16 | C15 | 120.9° | 120.1° |
| C17 | C16 | H161 | 119.6° | 120.0° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C18 | C19 | O22 | 122.5° | 120.1° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C19 | C18 | H181 | 120.3° | 120.0° |
| C23 | O22 | C19 | 112.8° | 117.0° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.5° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| C16 | C15 | C20 | 118.5° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C15 | C16 | H161 | 119.6° | 119.9° |
| O22 | C19 | C20 | 117.5° | 120.0° |
| C19 | C20 | C15 | 121.1° | 119.8° |
| C19 | C20 | O21 | 117.6° | 120.1° |
| C20 | C15 | C14 | 121.3° | 120.0° |
| C15 | C20 | O21 | 121.3° | 120.1° |
| C15 | C14 | N13 | 114.1° | 109.5° |
| C15 | C14 | H141 | 108.3° | 109.5° |
| C15 | C14 | H142 | 108.3° | 109.5° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C14 | N13 | C8 | 124.0° | 120.0° |
| N13 | C14 | H141 | 108.3° | 109.5° |
| N13 | C14 | H142 | 108.3° | 109.4° |
| C14 | N13 | H131 | 105.7° | 120.0° |
| N13 | C8 | N7 | 127.3° | 125.0° |
| N13 | C8 | N9 | 124.2° | 125.1° |
| C8 | N13 | H131 | 105.7° | 120.0° |
| C12 | C11 | C10 | 110.6° | 109.5° |
| C12 | C11 | H111 | 109.2° | 109.5° |
| C12 | C11 | H112 | 109.2° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C10 | N9 | 110.4° | 109.4° |
| C11 | C10 | H101 | 109.2° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C10 | C11 | H111 | 109.2° | 109.5° |
| C10 | C11 | H112 | 109.2° | 109.5° |
| N7 | C8 | N9 | 108.4° | 109.9° |
| C8 | N7 | C6 | 108.4° | 109.6° |
| C8 | N9 | C10 | 126.3° | 126.4° |
| C8 | N9 | C5 | 109.4° | 107.2° |
| N7 | C6 | C5 | 107.3° | 107.1° |
| N7 | C6 | C1 | 133.1° | 133.4° |
| C10 | N9 | C5 | 124.3° | 126.4° |
| N9 | C10 | H101 | 109.2° | 109.4° |
| N9 | C10 | H102 | 109.2° | 109.5° |
| N9 | C5 | C6 | 106.4° | 106.2° |
| N9 | C5 | C4 | 133.3° | 133.9° |
| C5 | C6 | C1 | 119.5° | 119.5° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C1 | C2 | 120.3° | 119.8° |
| C6 | C1 | H11 | 119.8° | 120.1° |
| C5 | C4 | C3 | 120.1° | 119.8° |
| C5 | C4 | H41 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.5° |
| C2 | C1 | H11 | 119.8° | 120.1° |
| C1 | C2 | H21 | 120.2° | 119.7° |
| C4 | C3 | C2 | 120.1° | 120.5° |
| C4 | C3 | H31 | 120.0° | 119.8° |
| C3 | C4 | H41 | 119.9° | 120.1° |
| C3 | C2 | H21 | 120.1° | 119.8° |
| C2 | C3 | H31 | 119.9° | 119.8° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | O22 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | H161 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.7° | 0.1° |
| C17 | C16 | C15 | C14 | 178.8° | 179.7° |
| C16 | C17 | C18 | H181 | 179.7° | 179.9° |
| C18 | C19 | O22 | C23 | 31.9° | 0.0° |
| C18 | C19 | O22 | C20 | 179.9° | 179.9° |
| C18 | C19 | C20 | C15 | 0.5° | 0.1° |
| C18 | C19 | C20 | O21 | 179.8° | 179.7° |
| C19 | C18 | C17 | H171 | 179.7° | 180.0° |
| C23 | O22 | C19 | C20 | 148.0° | 179.9° |
| O22 | C23 | H232 | H233 | 120.0° | 120.0° |
| O22 | C23 | H232 | H231 | 120.0° | 120.0° |
| O22 | C23 | H233 | H231 | 120.0° | 120.0° |
| C16 | C15 | C20 | C19 | 0.9° | 0.1° |
| C16 | C15 | C20 | C14 | 178.1° | 179.6° |
| C16 | C15 | C20 | O21 | 179.4° | 179.7° |
| C16 | C15 | C14 | N13 | 86.9° | 99.7° |
| C16 | C15 | C14 | H141 | 33.7° | 20.3° |
| C16 | C15 | C14 | H142 | 152.4° | 140.3° |
| C15 | C16 | C17 | H171 | 179.9° | 179.9° |
| O22 | C19 | C20 | C15 | 179.4° | 180.0° |
| O22 | C19 | C20 | O21 | 0.3° | 0.2° |
| O22 | C19 | C18 | H181 | 0.0° | 0.1° |
| C19 | O22 | C23 | H232 | 180.0° | 60.0° |
| C19 | O22 | C23 | H233 | 60.0° | 180.0° |
| C19 | O22 | C23 | H231 | 60.0° | 60.0° |
| C19 | C20 | C15 | O21 | 179.7° | 179.8° |
| C19 | C20 | C15 | C14 | 179.0° | 179.7° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C19 | C20 | O21 | H211 | 180.0° | 90.3° |
| C20 | C15 | C14 | N13 | 94.9° | 79.9° |
| C20 | C15 | C14 | H141 | 144.4° | 160.0° |
| C20 | C15 | C14 | H142 | 25.7° | 40.1° |
| C20 | C15 | C16 | H161 | 179.3° | 180.0° |
| C15 | C20 | O21 | H211 | 0.3° | 89.9° |
| C14 | C15 | C20 | O21 | 1.3° | 0.1° |
| C15 | C14 | N13 | H141 | 120.7° | 120.0° |
| C15 | C14 | N13 | H142 | 120.7° | 120.0° |
| C15 | C14 | N13 | C8 | 66.7° | 180.0° |
| C15 | C14 | H141 | H142 | 117.9° | 120.0° |
| C14 | C15 | C16 | H161 | 1.1° | 0.4° |
| C15 | C14 | N13 | H131 | 55.2° | 0.1° |
| C14 | N13 | C8 | H131 | 122.0° | 179.9° |
| C14 | N13 | C8 | N7 | 3.5° | 0.1° |
| C14 | N13 | C8 | N9 | 175.7° | 179.8° |
| N13 | C14 | H141 | H142 | 117.9° | 120.0° |
| N13 | C8 | N7 | N9 | 179.3° | 179.8° |
| N13 | C8 | N7 | C6 | 179.4° | 180.0° |
| N13 | C8 | N9 | C10 | 0.8° | 0.2° |
| N13 | C8 | N9 | C5 | 179.8° | 179.9° |
| C8 | N13 | C14 | H141 | 172.6° | 60.0° |
| C8 | N13 | C14 | H142 | 53.9° | 60.0° |
| C12 | C11 | C10 | H111 | 120.2° | 120.0° |
| C12 | C11 | C10 | H112 | 120.2° | 120.0° |
| C12 | C11 | C10 | N9 | 147.2° | 180.0° |
| C12 | C11 | C10 | H101 | 27.1° | 60.1° |
| C12 | C11 | C10 | H102 | 92.7° | 60.0° |
| C12 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H123 | H122 | 120.0° | 120.0° |
| C11 | C10 | N9 | C8 | 113.1° | 90.0° |
| C11 | C10 | N9 | H101 | 120.1° | 119.9° |
| C11 | C10 | N9 | H102 | 120.2° | 120.0° |
| C11 | C10 | N9 | C5 | 67.6° | 89.7° |
| C11 | C10 | H101 | H102 | 119.6° | 120.1° |
| C10 | C11 | H111 | H112 | 119.5° | 120.0° |
| C10 | C11 | C12 | H121 | 180.0° | 60.0° |
| C10 | C11 | C12 | H123 | 60.0° | 60.0° |
| C10 | C11 | C12 | H122 | 60.0° | 180.0° |
| N7 | C8 | N9 | C10 | 179.9° | 180.0° |
| N7 | C8 | N9 | C5 | 0.5° | 0.3° |
| C8 | N7 | C6 | C5 | 0.4° | 0.0° |
| C8 | N7 | C6 | C1 | 180.0° | 179.4° |
| N7 | C8 | N13 | H131 | 125.5° | 180.0° |
| N9 | C8 | N7 | C6 | 0.1° | 0.2° |
| C8 | N9 | C10 | C5 | 179.3° | 179.7° |
| C8 | N9 | C5 | C6 | 0.7° | 0.3° |
| C8 | N9 | C5 | C4 | 179.8° | 179.9° |
| C8 | N9 | C10 | H101 | 126.7° | 30.0° |
| C8 | N9 | C10 | H102 | 7.0° | 150.0° |
| N9 | C8 | N13 | H131 | 53.7° | 0.2° |
| N7 | C6 | C5 | N9 | 0.7° | 0.2° |
| N7 | C6 | C5 | C1 | 179.7° | 179.5° |
| N7 | C6 | C5 | C4 | 179.8° | 180.0° |
| N7 | C6 | C1 | C2 | 179.8° | 179.8° |
| N7 | C6 | C1 | H11 | 0.2° | 0.4° |
| C10 | N9 | C5 | C6 | 179.9° | 180.0° |
| C10 | N9 | C5 | C4 | 0.4° | 0.2° |
| N9 | C10 | H101 | H102 | 119.5° | 120.0° |
| N9 | C10 | C11 | H111 | 92.6° | 60.0° |
| N9 | C10 | C11 | H112 | 27.0° | 60.0° |
| N9 | C5 | C6 | C4 | 179.5° | 179.8° |
| N9 | C5 | C6 | C1 | 179.7° | 179.7° |
| N9 | C5 | C4 | C3 | 179.2° | 180.0° |
| C5 | N9 | C10 | H101 | 52.6° | 150.4° |
| C5 | N9 | C10 | H102 | 172.3° | 30.3° |
| N9 | C5 | C4 | H41 | 0.8° | 0.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | H11 | 179.8° | 179.7° |
| C6 | C5 | C4 | H41 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C6 | C1 | C2 | H11 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H21 | 180.0° | 179.7° |
| C5 | C4 | C3 | H41 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H31 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | H31 | 179.7° | 180.0° |
| C4 | C3 | C2 | H31 | 180.0° | 179.9° |
| C4 | C3 | C2 | H21 | 179.6° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | H41 | 179.6° | 180.0° |
| H11 | C1 | C2 | H21 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 147.3° | 60.0° |
| H101 | C10 | C11 | H112 | 93.1° | 179.9° |
| H102 | C10 | C11 | H111 | 27.5° | 180.0° |
| H102 | C10 | C11 | H112 | 147.2° | 60.0° |
| H111 | C11 | C12 | H121 | 59.8° | NaN° |
| H111 | C11 | C12 | H123 | 60.2° | 60.0° |
| H111 | C11 | C12 | H122 | 179.8° | 60.0° |
| H112 | C11 | C12 | H121 | 59.8° | 60.0° |
| H112 | C11 | C12 | H123 | 179.8° | 180.0° |
| H112 | C11 | C12 | H122 | 60.2° | 60.0° |
| H121 | C12 | H123 | H122 | 120.0° | 120.0° |
| H141 | C14 | N13 | H131 | 65.4° | 120.0° |
| H142 | C14 | N13 | H131 | 175.9° | 120.1° |
| H161 | C16 | C17 | H171 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.0° |
| H21 | C2 | C3 | H31 | 0.3° | 0.1° |
| H232 | C23 | H233 | H231 | 120.0° | 120.0° |
| H31 | C3 | C4 | H41 | 0.4° | 0.0° |
