BTB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.41Å | |
C1 | C2 | sing | 1.53Å | 1.59Å | |
C1 | H11 | sing | 1.09Å | 1.12Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | C4 | sing | 1.53Å | 1.56Å | |
C2 | N | sing | 1.47Å | 1.65Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
N | C5 | sing | 1.47Å | 1.56Å | |
N | C7 | sing | 1.47Å | 1.55Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | O8 | sing | 1.43Å | 1.42Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 110.9° | 109.5° |
O1 | C1 | H11 | 111.7° | 109.5° |
O1 | C1 | H12 | 111.7° | 109.5° |
C1 | O1 | HO1 | 110.9° | 106.8° |
C2 | C1 | H11 | 111.6° | 109.4° |
C2 | C1 | H12 | 111.7° | 109.5° |
C1 | C2 | C3 | 111.0° | 109.4° |
C1 | C2 | C4 | 111.0° | 109.4° |
C1 | C2 | N | 110.0° | 109.5° |
H11 | C1 | H12 | 98.7° | 109.5° |
C3 | C2 | C4 | 108.9° | 109.5° |
C3 | C2 | N | 108.0° | 109.5° |
C2 | C3 | O3 | 110.8° | 109.4° |
C2 | C3 | H31 | 111.7° | 109.5° |
C2 | C3 | H32 | 111.7° | 109.5° |
C4 | C2 | N | 107.8° | 109.5° |
C2 | C4 | O4 | 110.8° | 109.5° |
C2 | C4 | H41 | 111.7° | 109.5° |
C2 | C4 | H42 | 111.7° | 109.5° |
C2 | N | C5 | 109.9° | 106.8° |
C2 | N | C7 | 108.9° | 106.7° |
O3 | C3 | H31 | 111.7° | 109.4° |
O3 | C3 | H32 | 111.8° | 109.5° |
C3 | O3 | HO3 | 110.8° | 106.9° |
H31 | C3 | H32 | 98.7° | 109.5° |
O4 | C4 | H41 | 111.7° | 109.5° |
O4 | C4 | H42 | 111.7° | 109.4° |
C4 | O4 | HO4 | 110.8° | 106.8° |
H41 | C4 | H42 | 98.6° | 109.4° |
C5 | N | C7 | 108.1° | 106.7° |
N | C5 | C6 | 108.8° | 109.5° |
N | C5 | H51 | 112.5° | 109.5° |
N | C5 | H52 | 112.5° | 109.5° |
N | C7 | C8 | 107.7° | 109.5° |
N | C7 | H71 | 112.9° | 109.5° |
N | C7 | H72 | 112.9° | 109.4° |
C6 | C5 | H51 | 112.5° | 109.4° |
C6 | C5 | H52 | 112.5° | 109.4° |
C5 | C6 | O6 | 112.2° | 109.5° |
C5 | C6 | H61 | 111.1° | 109.4° |
C5 | C6 | H62 | 111.2° | 109.5° |
H51 | C5 | H52 | 97.9° | 109.5° |
O6 | C6 | H61 | 111.2° | 109.5° |
O6 | C6 | H62 | 111.2° | 109.5° |
C6 | O6 | HO6 | 112.3° | 106.8° |
H61 | C6 | H62 | 99.2° | 109.5° |
C8 | C7 | H71 | 112.9° | 109.5° |
C8 | C7 | H72 | 112.9° | 109.5° |
C7 | C8 | O8 | 110.2° | 109.4° |
C7 | C8 | H81 | 111.9° | 109.5° |
C7 | C8 | H82 | 111.9° | 109.5° |
H71 | C7 | H72 | 97.5° | 109.5° |
O8 | C8 | H81 | 112.0° | 109.4° |
O8 | C8 | H82 | 112.0° | 109.4° |
C8 | O8 | HO8 | 110.2° | 106.8° |
H81 | C8 | H82 | 98.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H11 | 125.3° | 120.0° |
O1 | C1 | C2 | H12 | 125.3° | 120.0° |
O1 | C1 | H11 | H12 | 117.6° | 120.0° |
O1 | C1 | C2 | C3 | 59.2° | 179.1° |
O1 | C1 | C2 | C4 | 62.1° | 61.0° |
O1 | C1 | C2 | N | 178.6° | 59.0° |
C2 | C1 | H11 | H12 | 117.6° | 120.0° |
C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 122.5° | 119.9° |
C1 | C2 | C3 | N | 120.7° | 120.0° |
C1 | C2 | C4 | N | 120.6° | 120.0° |
C1 | C2 | C3 | O3 | 167.3° | 172.8° |
C1 | C2 | C3 | H31 | 42.1° | 52.9° |
C1 | C2 | C3 | H32 | 67.4° | 67.2° |
C1 | C2 | C4 | O4 | 160.8° | 63.1° |
C1 | C2 | C4 | H41 | 73.9° | 57.0° |
C1 | C2 | C4 | H42 | 35.6° | 176.9° |
C1 | C2 | N | C5 | 62.5° | 34.9° |
C1 | C2 | N | C7 | 55.8° | 79.0° |
H11 | C1 | O1 | HO1 | 54.7° | 60.0° |
H11 | C1 | C2 | C3 | 175.6° | 59.1° |
H11 | C1 | C2 | C4 | 63.2° | 179.0° |
H11 | C1 | C2 | N | 56.1° | 61.0° |
H12 | C1 | O1 | HO1 | 54.7° | 60.1° |
H12 | C1 | C2 | C3 | 66.1° | 60.9° |
H12 | C1 | C2 | C4 | 172.6° | 59.0° |
H12 | C1 | C2 | N | 53.3° | 179.0° |
C3 | C2 | C4 | N | 116.9° | 120.1° |
C2 | C3 | O3 | H31 | 125.2° | 120.0° |
C2 | C3 | O3 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 117.6° | 120.1° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C3 | C2 | C4 | O4 | 76.6° | 176.9° |
C3 | C2 | C4 | H41 | 48.7° | 63.0° |
C3 | C2 | C4 | H42 | 158.1° | 57.0° |
C3 | C2 | N | C5 | 58.8° | 85.1° |
C3 | C2 | N | C7 | 177.0° | 161.1° |
C4 | C2 | C3 | O3 | 70.2° | 52.9° |
C4 | C2 | C3 | H31 | 164.6° | 67.0° |
C4 | C2 | C3 | H32 | 55.1° | 172.9° |
C2 | C4 | O4 | H41 | 125.3° | 120.1° |
C2 | C4 | O4 | H42 | 125.3° | 120.0° |
C2 | C4 | H41 | H42 | 117.6° | 120.0° |
C2 | C4 | O4 | HO4 | 180.0° | 175.2° |
C4 | C2 | N | C5 | 176.3° | 154.8° |
C4 | C2 | N | C7 | 65.5° | 41.0° |
N | C2 | C3 | O3 | 46.6° | 67.2° |
N | C2 | C3 | H31 | 78.6° | 172.9° |
N | C2 | C3 | H32 | 171.9° | 52.8° |
N | C2 | C4 | O4 | 40.3° | 56.8° |
N | C2 | C4 | H41 | 165.6° | 176.9° |
N | C2 | C4 | H42 | 85.0° | 63.1° |
C2 | N | C5 | C7 | 118.8° | 113.9° |
C2 | N | C5 | C6 | 99.3° | 72.7° |
C2 | N | C5 | H51 | 135.4° | 167.3° |
C2 | N | C5 | H52 | 26.0° | 47.3° |
C2 | N | C7 | C8 | 155.9° | 83.2° |
C2 | N | C7 | H71 | 30.6° | 156.7° |
C2 | N | C7 | H72 | 78.8° | 36.8° |
O3 | C3 | H31 | H32 | 117.7° | 120.0° |
H31 | C3 | O3 | HO3 | 54.7° | 60.1° |
H32 | C3 | O3 | HO3 | 54.8° | 60.0° |
O4 | C4 | H41 | H42 | 117.6° | 119.9° |
H41 | C4 | O4 | HO4 | 54.7° | 64.7° |
H42 | C4 | O4 | HO4 | 54.7° | 55.2° |
N | C5 | C6 | H51 | 125.3° | 120.1° |
N | C5 | C6 | H52 | 125.3° | 120.0° |
N | C5 | H51 | H52 | 118.4° | 120.0° |
N | C5 | C6 | O6 | 40.9° | 86.3° |
N | C5 | C6 | H61 | 166.2° | 33.6° |
N | C5 | C6 | H62 | 84.4° | 153.7° |
C5 | N | C7 | C8 | 84.7° | 162.9° |
C5 | N | C7 | H71 | 150.0° | 42.9° |
C5 | N | C7 | H72 | 40.6° | 77.1° |
C7 | N | C5 | C6 | 141.9° | 173.5° |
C7 | N | C5 | H51 | 16.6° | 53.4° |
C7 | N | C5 | H52 | 92.8° | 66.6° |
N | C7 | C8 | H71 | 125.3° | 120.0° |
N | C7 | C8 | H72 | 125.3° | 119.9° |
N | C7 | H71 | H72 | 118.8° | 119.9° |
N | C7 | C8 | O8 | 43.4° | 75.6° |
N | C7 | C8 | H81 | 168.7° | 164.5° |
N | C7 | C8 | H82 | 81.9° | 44.4° |
C6 | C5 | H51 | H52 | 118.3° | 119.9° |
C5 | C6 | O6 | H61 | 125.2° | 119.9° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.1° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 174.9° |
H51 | C5 | C6 | O6 | 84.4° | 153.6° |
H51 | C5 | C6 | H61 | 40.9° | 86.4° |
H51 | C5 | C6 | H62 | 150.4° | 33.6° |
H52 | C5 | C6 | O6 | 166.2° | 33.7° |
H52 | C5 | C6 | H61 | 68.5° | 153.6° |
H52 | C5 | C6 | H62 | 41.0° | 86.3° |
O6 | C6 | H61 | H62 | 117.1° | 120.1° |
H61 | C6 | O6 | HO6 | 54.8° | 65.1° |
H62 | C6 | O6 | HO6 | 54.8° | 54.9° |
C8 | C7 | H71 | H72 | 118.7° | 120.0° |
C7 | C8 | O8 | H81 | 125.3° | 120.0° |
C7 | C8 | O8 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 117.8° | 120.1° |
C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
H71 | C7 | C8 | O8 | 81.9° | 44.5° |
H71 | C7 | C8 | H81 | 43.4° | 75.4° |
H71 | C7 | C8 | H82 | 152.8° | 164.4° |
H72 | C7 | C8 | O8 | 168.7° | 164.5° |
H72 | C7 | C8 | H81 | 66.0° | 44.6° |
H72 | C7 | C8 | H82 | 43.4° | 75.5° |
O8 | C8 | H81 | H82 | 117.8° | 119.9° |
H81 | C8 | O8 | HO8 | 54.7° | 60.0° |
H82 | C8 | O8 | HO8 | 54.7° | 60.0° |