BRC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | OE1 | doub | 1.21Å | 1.22Å | |
C1 | OE2 | sing | 1.34Å | 1.30Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
OE2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | BR1 | sing | 1.97Å | 1.91Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OE1 | C1 | OE2 | 121.7° | 120.0° |
OE1 | C1 | C2 | 124.5° | 119.9° |
OE2 | C1 | C2 | 113.9° | 120.1° |
C1 | OE2 | HO2 | 121.7° | 120.1° |
C1 | C2 | C3 | 118.0° | 109.5° |
C1 | C2 | H21 | 109.1° | 109.5° |
C1 | C2 | H22 | 109.0° | 109.5° |
C3 | C2 | H21 | 109.1° | 109.4° |
C3 | C2 | H22 | 109.2° | 109.4° |
C2 | C3 | C4 | 107.2° | 109.5° |
C2 | C3 | H31 | 113.0° | 109.4° |
C2 | C3 | H32 | 113.0° | 109.4° |
H21 | C2 | H22 | 101.0° | 109.5° |
C4 | C3 | H31 | 113.1° | 109.5° |
C4 | C3 | H32 | 113.1° | 109.5° |
C3 | C4 | C5 | 117.2° | 109.5° |
C3 | C4 | H41 | 109.4° | 109.5° |
C3 | C4 | H42 | 109.4° | 109.5° |
H31 | C3 | H32 | 97.4° | 109.5° |
C5 | C4 | H41 | 109.4° | 109.4° |
C5 | C4 | H42 | 109.4° | 109.4° |
C4 | C5 | C6 | 109.6° | 109.5° |
C4 | C5 | H51 | 112.1° | 109.5° |
C4 | C5 | H52 | 112.1° | 109.5° |
H41 | C4 | H42 | 100.8° | 109.5° |
C6 | C5 | H51 | 112.2° | 109.5° |
C6 | C5 | H52 | 112.2° | 109.5° |
C5 | C6 | C7 | 114.0° | 109.5° |
C5 | C6 | H61 | 110.5° | 109.5° |
C5 | C6 | H62 | 110.5° | 109.5° |
H51 | C5 | H52 | 98.3° | 109.4° |
C7 | C6 | H61 | 110.6° | 109.4° |
C7 | C6 | H62 | 110.6° | 109.4° |
C6 | C7 | C8 | 113.2° | 109.5° |
C6 | C7 | H71 | 110.8° | 109.5° |
C6 | C7 | H72 | 110.8° | 109.5° |
H61 | C6 | H62 | 99.8° | 109.5° |
C8 | C7 | H71 | 110.9° | 109.4° |
C8 | C7 | H72 | 110.9° | 109.4° |
C7 | C8 | C9 | 111.4° | 109.5° |
C7 | C8 | H81 | 111.5° | 109.4° |
C7 | C8 | H82 | 111.5° | 109.4° |
H71 | C7 | H72 | 99.5° | 109.5° |
C9 | C8 | H81 | 111.5° | 109.5° |
C9 | C8 | H82 | 111.5° | 109.5° |
C8 | C9 | C10 | 114.6° | 109.5° |
C8 | C9 | H91 | 110.3° | 109.5° |
C8 | C9 | H92 | 110.3° | 109.5° |
H81 | C8 | H82 | 98.9° | 109.5° |
C10 | C9 | H91 | 110.3° | 109.5° |
C10 | C9 | H92 | 110.4° | 109.5° |
C9 | C10 | C11 | 110.9° | 109.5° |
C9 | C10 | H101 | 111.6° | 109.5° |
C9 | C10 | H102 | 111.7° | 109.5° |
H91 | C9 | H92 | 99.9° | 109.4° |
C11 | C10 | H101 | 111.7° | 109.5° |
C11 | C10 | H102 | 111.7° | 109.5° |
C10 | C11 | C12 | 113.5° | 109.5° |
C10 | C11 | H111 | 110.7° | 109.4° |
C10 | C11 | H112 | 110.7° | 109.4° |
H101 | C10 | H102 | 98.7° | 109.4° |
C12 | C11 | H111 | 110.7° | 109.5° |
C12 | C11 | H112 | 110.7° | 109.5° |
C11 | C12 | BR1 | 111.0° | 109.5° |
C11 | C12 | H121 | 111.6° | 109.5° |
C11 | C12 | H122 | 111.6° | 109.5° |
H111 | C11 | H112 | 99.6° | 109.5° |
BR1 | C12 | H121 | 111.6° | 109.4° |
BR1 | C12 | H122 | 111.7° | 109.4° |
H121 | C12 | H122 | 98.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OE1 | C1 | OE2 | C2 | 179.3° | 180.0° |
OE1 | C1 | OE2 | HO2 | 180.0° | 0.0° |
OE1 | C1 | C2 | C3 | 81.2° | 0.0° |
OE1 | C1 | C2 | H21 | 153.6° | 120.0° |
OE1 | C1 | C2 | H22 | 44.1° | 120.0° |
OE2 | C1 | C2 | C3 | 99.5° | 180.0° |
OE2 | C1 | C2 | H21 | 25.7° | 60.0° |
OE2 | C1 | C2 | H22 | 135.2° | 60.0° |
C2 | C1 | OE2 | HO2 | 0.7° | 180.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.2° | 120.0° |
C1 | C2 | H21 | H22 | 114.8° | 120.0° |
C1 | C2 | C3 | C4 | 176.8° | 180.0° |
C1 | C2 | C3 | H31 | 51.5° | 60.0° |
C1 | C2 | C3 | H32 | 57.9° | 60.0° |
C3 | C2 | H21 | H22 | 114.9° | 120.0° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.2° | 120.0° |
C2 | C3 | H31 | H32 | 118.9° | 120.0° |
C2 | C3 | C4 | C5 | 179.0° | 180.0° |
C2 | C3 | C4 | H41 | 55.8° | 60.0° |
C2 | C3 | C4 | H42 | 53.7° | 60.0° |
H21 | C2 | C3 | C4 | 57.9° | 60.0° |
H21 | C2 | C3 | H31 | 176.8° | 180.0° |
H21 | C2 | C3 | H32 | 67.3° | 60.0° |
H22 | C2 | C3 | C4 | 51.6° | 60.0° |
H22 | C2 | C3 | H31 | 73.7° | 60.0° |
H22 | C2 | C3 | H32 | 176.9° | 180.0° |
C4 | C3 | H31 | H32 | 119.0° | 120.0° |
C3 | C4 | C5 | H41 | 125.2° | 120.0° |
C3 | C4 | C5 | H42 | 125.2° | 120.0° |
C3 | C4 | H41 | H42 | 115.2° | 120.0° |
C3 | C4 | C5 | C6 | 139.2° | 180.0° |
C3 | C4 | C5 | H51 | 13.9° | 60.0° |
C3 | C4 | C5 | H52 | 95.5° | 60.0° |
H31 | C3 | C4 | C5 | 53.7° | 60.0° |
H31 | C3 | C4 | H41 | 178.9° | 180.0° |
H31 | C3 | C4 | H42 | 71.5° | 60.0° |
H32 | C3 | C4 | C5 | 55.8° | 60.0° |
H32 | C3 | C4 | H41 | 69.4° | 60.0° |
H32 | C3 | C4 | H42 | 178.9° | 180.0° |
C5 | C4 | H41 | H42 | 115.2° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 118.0° | 119.9° |
C4 | C5 | C6 | C7 | 165.8° | 180.0° |
C4 | C5 | C6 | H61 | 68.9° | 60.0° |
C4 | C5 | C6 | H62 | 40.5° | 60.0° |
H41 | C4 | C5 | C6 | 95.6° | 60.0° |
H41 | C4 | C5 | H51 | 139.1° | 180.0° |
H41 | C4 | C5 | H52 | 29.7° | 60.0° |
H42 | C4 | C5 | C6 | 14.0° | 60.0° |
H42 | C4 | C5 | H51 | 111.3° | 60.0° |
H42 | C4 | C5 | H52 | 139.3° | 180.0° |
C6 | C5 | H51 | H52 | 118.1° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.0° |
C5 | C6 | C7 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 116.3° | 120.0° |
C5 | C6 | C7 | C8 | 179.6° | 180.0° |
C5 | C6 | C7 | H71 | 54.3° | 60.0° |
C5 | C6 | C7 | H72 | 55.1° | 60.0° |
H51 | C5 | C6 | C7 | 40.5° | 60.0° |
H51 | C5 | C6 | H61 | 165.8° | 180.0° |
H51 | C5 | C6 | H62 | 84.7° | 60.0° |
H52 | C5 | C6 | C7 | 69.0° | 60.0° |
H52 | C5 | C6 | H61 | 56.3° | 60.0° |
H52 | C5 | C6 | H62 | 165.8° | 180.0° |
C7 | C6 | H61 | H62 | 116.4° | 120.0° |
C6 | C7 | C8 | H71 | 125.2° | 120.0° |
C6 | C7 | C8 | H72 | 125.3° | 120.0° |
C6 | C7 | H71 | H72 | 116.7° | 120.0° |
C6 | C7 | C8 | C9 | 180.0° | 180.0° |
C6 | C7 | C8 | H81 | 54.7° | 60.0° |
C6 | C7 | C8 | H82 | 54.7° | 60.0° |
H61 | C6 | C7 | C8 | 55.1° | 60.0° |
H61 | C6 | C7 | H71 | 179.6° | 180.0° |
H61 | C6 | C7 | H72 | 70.2° | 60.0° |
H62 | C6 | C7 | C8 | 54.4° | 60.0° |
H62 | C6 | C7 | H71 | 70.9° | 60.0° |
H62 | C6 | C7 | H72 | 179.7° | 180.0° |
C8 | C7 | H71 | H72 | 116.7° | 119.9° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.2° | 120.0° |
C7 | C8 | H81 | H82 | 117.4° | 119.9° |
C7 | C8 | C9 | C10 | 174.2° | 180.0° |
C7 | C8 | C9 | H91 | 60.6° | 60.0° |
C7 | C8 | C9 | H92 | 48.9° | 60.0° |
H71 | C7 | C8 | C9 | 54.7° | 60.0° |
H71 | C7 | C8 | H81 | 180.0° | 180.0° |
H71 | C7 | C8 | H82 | 70.5° | 60.0° |
H72 | C7 | C8 | C9 | 54.8° | 60.0° |
H72 | C7 | C8 | H81 | 70.5° | 60.0° |
H72 | C7 | C8 | H82 | 180.0° | 180.0° |
C9 | C8 | H81 | H82 | 117.4° | 120.0° |
C8 | C9 | C10 | H91 | 125.3° | 120.0° |
C8 | C9 | C10 | H92 | 125.3° | 120.0° |
C8 | C9 | H91 | H92 | 116.2° | 119.9° |
C8 | C9 | C10 | C11 | 179.5° | 180.0° |
C8 | C9 | C10 | H101 | 54.2° | 60.0° |
C8 | C9 | C10 | H102 | 55.2° | 60.0° |
H81 | C8 | C9 | C10 | 48.9° | 60.0° |
H81 | C8 | C9 | H91 | 174.2° | 179.9° |
H81 | C8 | C9 | H92 | 76.4° | 60.0° |
H82 | C8 | C9 | C10 | 60.6° | 60.0° |
H82 | C8 | C9 | H91 | 64.7° | 60.0° |
H82 | C8 | C9 | H92 | 174.1° | 179.9° |
C10 | C9 | H91 | H92 | 116.2° | 120.0° |
C9 | C10 | C11 | H101 | 125.2° | 120.0° |
C9 | C10 | C11 | H102 | 125.2° | 120.0° |
C9 | C10 | H101 | H102 | 117.6° | 120.0° |
C9 | C10 | C11 | C12 | 179.5° | 180.0° |
C9 | C10 | C11 | H111 | 55.2° | 60.0° |
C9 | C10 | C11 | H112 | 54.3° | 60.0° |
H91 | C9 | C10 | C11 | 55.2° | 60.0° |
H91 | C9 | C10 | H101 | 179.5° | NaN° |
H91 | C9 | C10 | H102 | 70.0° | 60.1° |
H92 | C9 | C10 | C11 | 54.2° | 60.0° |
H92 | C9 | C10 | H101 | 71.1° | 60.1° |
H92 | C9 | C10 | H102 | 179.5° | NaN° |
C11 | C10 | H101 | H102 | 117.6° | 119.9° |
C10 | C11 | C12 | H111 | 125.3° | 120.0° |
C10 | C11 | C12 | H112 | 125.3° | 120.0° |
C10 | C11 | H111 | H112 | 116.6° | 120.0° |
C10 | C11 | C12 | BR1 | 169.5° | 180.0° |
C10 | C11 | C12 | H121 | 44.2° | 60.0° |
C10 | C11 | C12 | H122 | 65.3° | 60.0° |
H101 | C10 | C11 | C12 | 54.3° | 60.0° |
H101 | C10 | C11 | H111 | 179.6° | 180.0° |
H101 | C10 | C11 | H112 | 71.0° | 60.0° |
H102 | C10 | C11 | C12 | 55.2° | 60.0° |
H102 | C10 | C11 | H111 | 70.0° | 60.0° |
H102 | C10 | C11 | H112 | 179.5° | 180.0° |
C12 | C11 | H111 | H112 | 116.6° | 120.0° |
C11 | C12 | BR1 | H121 | 125.3° | 120.0° |
C11 | C12 | BR1 | H122 | 125.2° | 120.0° |
C11 | C12 | H121 | H122 | 117.5° | 120.0° |
H111 | C11 | C12 | BR1 | 65.3° | 60.0° |
H111 | C11 | C12 | H121 | 169.4° | 180.0° |
H111 | C11 | C12 | H122 | 60.0° | 60.0° |
H112 | C11 | C12 | BR1 | 44.2° | 60.0° |
H112 | C11 | C12 | H121 | 81.1° | 60.0° |
H112 | C11 | C12 | H122 | 169.4° | 180.0° |
BR1 | C12 | H121 | H122 | 117.6° | 120.0° |