B07
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
B | C3 | sing | 1.57Å | 1.60Å | |
B | OT1 | sing | 1.42Å | 1.45Å | |
B | OT2 | sing | 1.42Å | 97.51Å | |
C3 | N4 | sing | 1.46Å | 1.46Å | |
N4 | C5 | sing | 1.35Å | 1.33Å | |
O6 | C5 | doub | 1.22Å | 1.23Å | |
C5 | C7 | sing | 1.47Å | 1.49Å | |
C7 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
C14 | O15 | sing | 1.36Å | 1.37Å | |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
O15 | C15 | sing | 1.43Å | 1.43Å | |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | O9 | sing | 1.36Å | 1.36Å | |
O9 | C10 | sing | 1.43Å | 1.43Å | |
C3 | H31C | sing | 1.09Å | 1.10Å | |
C3 | H32C | sing | 1.09Å | 1.10Å | |
OT1 | HT1 | sing | 0.97Å | 0.95Å | |
OT2 | HT2 | sing | 0.97Å | 0.00Å | |
N4 | H4 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | B | OT1 | 81.9° | 120.0° |
C3 | B | OT2 | 140.6° | 120.0° |
B | C3 | N4 | 110.9° | 109.5° |
B | C3 | H31C | 109.1° | 109.5° |
B | C3 | H32C | 109.1° | 109.5° |
OT1 | B | OT2 | 81.9° | 120.0° |
B | OT1 | HT1 | 109.5° | 114.0° |
B | OT2 | HT2 | 90.0° | 113.9° |
C3 | N4 | C5 | 123.4° | 120.0° |
N4 | C3 | H31C | 109.1° | 109.4° |
N4 | C3 | H32C | 109.1° | 109.5° |
C3 | N4 | H4 | 118.3° | 120.0° |
N4 | C5 | O6 | 121.1° | 120.0° |
N4 | C5 | C7 | 119.8° | 120.0° |
C5 | N4 | H4 | 118.3° | 120.0° |
O6 | C5 | C7 | 119.1° | 120.0° |
C5 | C7 | C14 | 119.9° | 120.2° |
C5 | C7 | C8 | 119.5° | 120.3° |
C14 | C7 | C8 | 120.6° | 119.5° |
C7 | C14 | O15 | 119.9° | 120.1° |
C7 | C14 | C13 | 120.4° | 119.8° |
C7 | C8 | C11 | 119.5° | 119.7° |
C7 | C8 | O9 | 120.3° | 120.1° |
O15 | C14 | C13 | 119.7° | 120.1° |
C14 | O15 | C15 | 119.4° | 117.0° |
C14 | C13 | C12 | 119.1° | 120.2° |
C14 | C13 | H13 | 120.5° | 119.9° |
O15 | C15 | H151 | 109.5° | 109.5° |
O15 | C15 | H152 | 109.5° | 109.5° |
O15 | C15 | H153 | 109.5° | 109.4° |
C13 | C12 | C11 | 120.1° | 120.5° |
C12 | C13 | H13 | 120.5° | 119.8° |
C13 | C12 | H12 | 119.9° | 119.8° |
C12 | C11 | C8 | 120.4° | 120.2° |
C11 | C12 | H12 | 119.9° | 119.7° |
C12 | C11 | H11 | 119.8° | 119.9° |
C11 | C8 | O9 | 120.2° | 120.2° |
C8 | C11 | H11 | 119.8° | 119.8° |
C8 | O9 | C10 | 120.6° | 117.0° |
O9 | C10 | H101 | 109.5° | 109.4° |
O9 | C10 | H102 | 109.4° | 109.4° |
O9 | C10 | H103 | 109.5° | 109.5° |
H31C | C3 | H32C | 109.5° | 109.4° |
H151 | C15 | H152 | 109.4° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.5° | 109.5° |
H101 | C10 | H102 | 109.4° | 109.5° |
H101 | C10 | H103 | 109.4° | 109.5° |
H102 | C10 | H103 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | B | OT1 | OT2 | 143.9° | 179.8° |
B | C3 | N4 | H31C | 120.2° | 120.0° |
B | C3 | N4 | H32C | 120.2° | 120.1° |
B | C3 | N4 | C5 | 131.3° | 95.0° |
B | C3 | H31C | H32C | 119.3° | 120.0° |
C3 | B | OT1 | HT1 | 180.0° | 179.9° |
C3 | B | OT2 | HT2 | 90.0° | 180.0° |
B | C3 | N4 | H4 | 48.7° | 85.0° |
OT1 | B | C3 | N4 | 109.1° | 0.0° |
OT1 | B | C3 | H31C | 130.6° | 120.0° |
OT1 | B | C3 | H32C | 11.1° | 120.0° |
OT1 | B | OT2 | HT2 | 90.0° | 0.2° |
OT2 | B | C3 | N4 | 175.7° | 179.8° |
OT2 | B | C3 | H31C | 64.0° | 60.3° |
OT2 | B | C3 | H32C | 55.6° | 59.7° |
OT2 | B | OT1 | HT1 | 36.1° | 0.2° |
C3 | N4 | C5 | H4 | 180.0° | 180.0° |
C3 | N4 | C5 | O6 | 0.1° | 0.1° |
C3 | N4 | C5 | C7 | 179.5° | 180.0° |
N4 | C3 | H31C | H32C | 119.3° | 120.0° |
N4 | C5 | O6 | C7 | 179.4° | 179.9° |
N4 | C5 | C7 | C14 | 74.0° | 90.0° |
N4 | C5 | C7 | C8 | 107.6° | 89.7° |
C5 | N4 | C3 | H31C | 11.1° | 25.0° |
C5 | N4 | C3 | H32C | 108.5° | 144.9° |
O6 | C5 | C7 | C14 | 105.4° | 90.1° |
O6 | C5 | C7 | C8 | 73.0° | 90.2° |
O6 | C5 | N4 | H4 | 179.9° | 180.0° |
C5 | C7 | C14 | C8 | 178.4° | 179.7° |
C5 | C7 | C14 | O15 | 1.5° | 0.0° |
C5 | C7 | C14 | C13 | 179.3° | 180.0° |
C5 | C7 | C8 | C11 | 179.3° | 179.7° |
C5 | C7 | C8 | O9 | 0.7° | 0.0° |
C7 | C5 | N4 | H4 | 0.6° | 0.0° |
C7 | C14 | O15 | C13 | 179.2° | 180.0° |
C7 | C14 | O15 | C15 | 132.2° | 180.0° |
C7 | C14 | C13 | C12 | 0.5° | 0.0° |
C14 | C7 | C8 | C11 | 0.8° | 0.6° |
C14 | C7 | C8 | O9 | 179.2° | 179.7° |
C7 | C14 | C13 | H13 | 179.5° | 179.9° |
C8 | C7 | C14 | O15 | 179.9° | 179.7° |
C8 | C7 | C14 | C13 | 0.9° | 0.3° |
C7 | C8 | C11 | C12 | 0.5° | 0.6° |
C7 | C8 | C11 | O9 | 180.0° | 179.7° |
C7 | C8 | O9 | C10 | 97.5° | 180.0° |
C7 | C8 | C11 | H11 | 179.5° | 179.7° |
O15 | C14 | C13 | C12 | 179.7° | 180.0° |
O15 | C14 | C13 | H13 | 0.3° | 0.0° |
C14 | O15 | C15 | H151 | 180.0° | 180.0° |
C14 | O15 | C15 | H152 | 60.0° | 59.9° |
C14 | O15 | C15 | H153 | 60.0° | 60.0° |
C13 | C14 | O15 | C15 | 48.6° | 0.0° |
C14 | C13 | C12 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 0.1° | 0.1° |
C14 | C13 | C12 | H12 | 179.9° | 179.9° |
O15 | C15 | H151 | H152 | 120.0° | 120.0° |
O15 | C15 | H151 | H153 | 120.0° | 119.9° |
O15 | C15 | H152 | H153 | 120.0° | 120.0° |
C13 | C12 | C11 | H12 | 180.0° | 180.0° |
C13 | C12 | C11 | C8 | 0.1° | 0.2° |
C13 | C12 | C11 | H11 | 179.9° | 180.0° |
C12 | C11 | C8 | H11 | 180.0° | 179.8° |
C12 | C11 | C8 | O9 | 179.5° | 179.7° |
C11 | C12 | C13 | H13 | 179.9° | 180.0° |
C11 | C8 | O9 | C10 | 82.5° | 0.3° |
C8 | C11 | C12 | H12 | 179.9° | 179.8° |
O9 | C8 | C11 | H11 | 0.5° | 0.0° |
C8 | O9 | C10 | H101 | 180.0° | 60.0° |
C8 | O9 | C10 | H102 | 60.0° | 60.0° |
C8 | O9 | C10 | H103 | 60.0° | 180.0° |
O9 | C10 | H101 | H102 | 120.0° | 120.0° |
O9 | C10 | H101 | H103 | 120.0° | 120.0° |
O9 | C10 | H102 | H103 | 120.0° | 120.0° |
H31C | C3 | N4 | H4 | 168.9° | 155.0° |
H32C | C3 | N4 | H4 | 71.5° | 35.0° |
H13 | C13 | C12 | H12 | 0.1° | 0.0° |
H151 | C15 | H152 | H153 | 120.0° | 120.0° |
H12 | C12 | C11 | H11 | 0.1° | 0.0° |
H101 | C10 | H102 | H103 | 120.0° | 120.0° |