V35
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | CL4 | sing | 1.74Å | 1.74Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | N | sing | 1.46Å | 1.46Å | |
C8 | B | sing | 1.60Å | 1.64Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | C | sing | 1.51Å | 1.52Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C9 | H93 | sing | 1.09Å | 1.10Å | |
C | N | sing | 1.35Å | 1.33Å | |
C | O | doub | 1.21Å | 1.24Å | |
N | HN | sing | 0.97Å | 1.00Å | |
O1B | B | sing | 1.37Å | 1.47Å | |
O1B | HOB1 | sing | 0.97Å | 0.95Å | |
O2B | B | sing | 1.37Å | 46.50Å | |
O2B | HOB2 | sing | 0.97Å | 0.00Å | |
O3B | B | sing | 1.37Å | 46.50Å | |
O3B | HOB3 | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 118.3° | 120.0° |
C2 | C1 | C7 | 121.1° | 120.0° |
C1 | C2 | C3 | 120.9° | 120.0° |
C1 | C2 | H2 | 119.6° | 120.0° |
C6 | C1 | C7 | 120.5° | 120.0° |
C1 | C6 | C5 | 121.3° | 120.1° |
C1 | C6 | H6 | 119.4° | 120.0° |
C1 | C7 | C8 | 115.1° | 109.5° |
C1 | C7 | H71 | 107.6° | 109.4° |
C1 | C7 | H72 | 106.3° | 109.5° |
C3 | C2 | H2 | 119.5° | 120.0° |
C2 | C3 | C4 | 119.1° | 120.0° |
C2 | C3 | H3 | 120.4° | 120.0° |
C4 | C3 | H3 | 120.5° | 120.0° |
C3 | C4 | C5 | 120.9° | 120.0° |
C3 | C4 | CL4 | 123.4° | 120.0° |
C5 | C4 | CL4 | 115.6° | 120.0° |
C4 | C5 | C6 | 119.5° | 119.9° |
C4 | C5 | H5 | 120.2° | 120.0° |
C6 | C5 | H5 | 120.3° | 120.1° |
C5 | C6 | H6 | 119.3° | 119.9° |
C8 | C7 | H71 | 107.6° | 109.5° |
C8 | C7 | H72 | 106.3° | 109.5° |
C7 | C8 | N | 116.9° | 109.5° |
C7 | C8 | B | 106.5° | 109.4° |
C7 | C8 | H8 | 106.0° | 109.5° |
H71 | C7 | H72 | 114.0° | 109.5° |
N | C8 | B | 107.9° | 109.5° |
N | C8 | H8 | 104.6° | 109.5° |
C8 | N | C | 123.0° | 120.0° |
C8 | N | HN | 118.5° | 120.0° |
B | C8 | H8 | 115.4° | 109.4° |
C8 | B | O1B | 107.7° | 109.5° |
C8 | B | O2B | 148.4° | 109.5° |
C8 | B | O3B | 148.4° | 109.4° |
C | C9 | H91 | 109.5° | 109.5° |
C | C9 | H92 | 109.5° | 109.5° |
C | C9 | H93 | 109.5° | 109.5° |
C9 | C | N | 118.3° | 120.0° |
C9 | C | O | 119.8° | 120.0° |
H91 | C9 | H92 | 109.4° | 109.4° |
H91 | C9 | H93 | 109.4° | 109.4° |
H92 | C9 | H93 | 109.5° | 109.5° |
N | C | O | 121.9° | 120.0° |
C | N | HN | 118.5° | 120.0° |
B | O1B | HOB1 | 109.5° | 113.9° |
O1B | B | O2B | 73.2° | 109.5° |
O1B | B | O3B | 73.2° | 109.4° |
B | O2B | HOB2 | 90.0° | 114.0° |
O2B | B | O3B | 0.0° | 109.5° |
B | O3B | HOB3 | 90.0° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 176.6° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H3 | 179.9° | 180.0° |
C2 | C1 | C6 | C5 | 0.6° | 0.0° |
C2 | C1 | C6 | H6 | 179.4° | 180.0° |
C2 | C1 | C7 | C8 | 82.7° | 90.0° |
C2 | C1 | C7 | H71 | 37.3° | 150.0° |
C2 | C1 | C7 | H72 | 159.9° | 30.0° |
C6 | C1 | C2 | C3 | 0.6° | 0.0° |
C6 | C1 | C2 | H2 | 179.4° | 180.0° |
C1 | C6 | C5 | C4 | 0.0° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 180.0° | 179.9° |
C6 | C1 | C7 | C8 | 100.8° | 90.3° |
C6 | C1 | C7 | H71 | 139.2° | 29.7° |
C6 | C1 | C7 | H72 | 16.6° | 149.7° |
C7 | C1 | C2 | C3 | 175.9° | 179.7° |
C7 | C1 | C2 | H2 | 4.1° | 0.3° |
C7 | C1 | C6 | C5 | 176.0° | 179.7° |
C7 | C1 | C6 | H6 | 4.0° | 0.3° |
C1 | C7 | C8 | H71 | 120.0° | 119.9° |
C1 | C7 | C8 | H72 | 117.5° | 120.0° |
C1 | C7 | H71 | H72 | 117.7° | 120.0° |
C1 | C7 | C8 | N | 90.3° | 180.0° |
C1 | C7 | C8 | B | 149.1° | 60.0° |
C1 | C7 | C8 | H8 | 25.7° | 59.9° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C2 | C3 | C4 | CL4 | 178.4° | 180.0° |
H2 | C2 | C3 | C4 | 179.9° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
C3 | C4 | C5 | CL4 | 179.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.6° | 0.0° |
C3 | C4 | C5 | H5 | 179.4° | 180.0° |
H3 | C3 | C4 | C5 | 179.5° | 180.0° |
H3 | C3 | C4 | CL4 | 1.7° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
CL4 | C4 | C5 | C6 | 178.4° | 180.0° |
CL4 | C4 | C5 | H5 | 1.6° | 0.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
C8 | C7 | H71 | H72 | 117.7° | 120.0° |
C7 | C8 | N | B | 119.9° | 120.0° |
C7 | C8 | N | H8 | 116.8° | 120.1° |
C7 | C8 | B | H8 | 117.3° | 120.0° |
C7 | C8 | N | C | 156.6° | 135.1° |
C7 | C8 | N | HN | 23.4° | 44.9° |
C7 | C8 | B | O1B | 84.3° | 67.2° |
C7 | C8 | B | O2B | 2.3° | 172.7° |
C7 | C8 | B | O3B | 2.3° | 52.7° |
H71 | C7 | C8 | N | 29.7° | 60.1° |
H71 | C7 | C8 | B | 90.9° | 179.9° |
H71 | C7 | C8 | H8 | 145.7° | 60.0° |
H72 | C7 | C8 | N | 152.2° | 60.0° |
H72 | C7 | C8 | B | 31.6° | 60.0° |
H72 | C7 | C8 | H8 | 91.7° | 180.0° |
N | C8 | B | H8 | 116.4° | 120.0° |
C8 | N | C | C9 | 159.7° | 175.0° |
C8 | N | C | HN | 180.0° | 180.0° |
C8 | N | C | O | 23.1° | 5.0° |
N | C8 | B | O1B | 42.0° | 172.8° |
N | C8 | B | O2B | 128.5° | 52.7° |
N | C8 | B | O3B | 128.5° | 67.3° |
B | C8 | N | C | 83.5° | 104.9° |
B | C8 | N | HN | 96.5° | 75.1° |
C8 | B | O1B | O2B | 146.8° | 120.1° |
C8 | B | O1B | O3B | 146.8° | 119.9° |
C8 | B | O1B | HOB1 | 173.0° | 180.0° |
C8 | B | O2B | O3B | 90.0° | 120.0° |
C8 | B | O2B | HOB2 | 90.0° | 60.0° |
C8 | B | O3B | HOB3 | 90.0° | 60.0° |
H8 | C8 | N | C | 39.7° | 15.1° |
H8 | C8 | N | HN | 140.3° | 164.9° |
H8 | C8 | B | O1B | 158.4° | 52.7° |
H8 | C8 | B | O2B | 115.0° | 67.3° |
H8 | C8 | B | O3B | 115.0° | 172.7° |
C | C9 | H91 | H92 | 120.0° | 120.0° |
C | C9 | H91 | H93 | 120.0° | 120.0° |
C | C9 | H92 | H93 | 120.0° | 120.1° |
C9 | C | N | O | 177.3° | 179.9° |
C9 | C | N | HN | 20.3° | 5.0° |
H91 | C9 | H92 | H93 | 120.0° | 119.9° |
H91 | C9 | C | N | 93.6° | 0.0° |
H91 | C9 | C | O | 89.1° | 180.0° |
H92 | C9 | C | N | 146.4° | 119.9° |
H92 | C9 | C | O | 30.9° | 60.0° |
H93 | C9 | C | N | 26.4° | 120.0° |
H93 | C9 | C | O | 151.0° | 60.1° |
O | C | N | HN | 156.9° | 175.0° |
O1B | B | O2B | O3B | 90.0° | 120.0° |
O1B | B | O2B | HOB2 | 90.0° | 60.0° |
O1B | B | O3B | HOB3 | 90.0° | 60.0° |
HOB1 | O1B | B | O2B | 40.1° | 59.9° |
HOB1 | O1B | B | O3B | 40.1° | 60.1° |
O2B | B | O3B | HOB3 | 90.0° | 180.0° |
HOB2 | O2B | B | O3B | 90.0° | 180.0° |