ZFC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.42Å | |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.56Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.53Å | 1.54Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.55Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C9 | C10 | sing | 1.53Å | 1.54Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C10 | C11 | sing | 1.53Å | 1.54Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
O1 | H1O | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 117.3° | 109.5° |
O1 | C1 | H11 | 107.5° | 109.5° |
O1 | C1 | H12 | 107.4° | 109.5° |
C1 | O1 | H1O | 109.5° | 114.0° |
C2 | C1 | H11 | 107.5° | 109.4° |
C2 | C1 | H12 | 107.5° | 109.4° |
C1 | C2 | C3 | 117.3° | 109.5° |
C1 | C2 | H22 | 107.5° | 109.5° |
C1 | C2 | H21 | 107.5° | 109.5° |
H11 | C1 | H12 | 109.5° | 109.5° |
C3 | C2 | H22 | 107.5° | 109.4° |
C3 | C2 | H21 | 107.5° | 109.4° |
C2 | C3 | C4 | 106.3° | 109.5° |
C2 | C3 | H32 | 110.2° | 109.5° |
C2 | C3 | H31 | 110.3° | 109.5° |
H22 | C2 | H21 | 109.5° | 109.5° |
C4 | C3 | H32 | 110.3° | 109.5° |
C4 | C3 | H31 | 110.3° | 109.5° |
C3 | C4 | C5 | 112.7° | 109.5° |
C3 | C4 | H42 | 108.7° | 109.4° |
C3 | C4 | H41 | 108.7° | 109.4° |
H32 | C3 | H31 | 109.5° | 109.4° |
C5 | C4 | H42 | 108.6° | 109.5° |
C5 | C4 | H41 | 108.6° | 109.5° |
C4 | C5 | C6 | 111.7° | 109.5° |
C4 | C5 | H52 | 108.9° | 109.5° |
C4 | C5 | H51 | 108.9° | 109.5° |
H42 | C4 | H41 | 109.5° | 109.5° |
C6 | C5 | H52 | 108.9° | 109.4° |
C6 | C5 | H51 | 108.9° | 109.4° |
C5 | C6 | C7 | 113.7° | 109.5° |
C5 | C6 | H62 | 108.4° | 109.4° |
C5 | C6 | H61 | 108.4° | 109.4° |
H52 | C5 | H51 | 109.5° | 109.5° |
C7 | C6 | H62 | 108.4° | 109.5° |
C7 | C6 | H61 | 108.4° | 109.5° |
C6 | C7 | C8 | 111.4° | 109.5° |
C6 | C7 | H72 | 109.0° | 109.4° |
C6 | C7 | H71 | 109.0° | 109.4° |
H62 | C6 | H61 | 109.4° | 109.5° |
C8 | C7 | H72 | 109.0° | 109.5° |
C8 | C7 | H71 | 109.0° | 109.5° |
C7 | C8 | C9 | 113.0° | 109.5° |
C7 | C8 | H82 | 108.6° | 109.4° |
C7 | C8 | H81 | 108.6° | 109.4° |
H72 | C7 | H71 | 109.5° | 109.5° |
C9 | C8 | H82 | 108.6° | 109.5° |
C9 | C8 | H81 | 108.6° | 109.5° |
C8 | C9 | C10 | 110.8° | 109.4° |
C8 | C9 | H92 | 109.1° | 109.5° |
C8 | C9 | H91 | 109.2° | 109.5° |
H82 | C8 | H81 | 109.5° | 109.5° |
C10 | C9 | H92 | 109.1° | 109.5° |
C10 | C9 | H91 | 109.1° | 109.5° |
C9 | C10 | C11 | 111.9° | 109.4° |
C9 | C10 | H102 | 108.9° | 109.5° |
C9 | C10 | H101 | 108.9° | 109.5° |
H92 | C9 | H91 | 109.4° | 109.5° |
C11 | C10 | H102 | 108.8° | 109.5° |
C11 | C10 | H101 | 108.9° | 109.5° |
C10 | C11 | H113 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
C10 | C11 | H111 | 109.5° | 109.5° |
H102 | C10 | H101 | 109.5° | 109.5° |
H113 | C11 | H112 | 109.5° | 109.5° |
H113 | C11 | H111 | 109.4° | 109.4° |
H112 | C11 | H111 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H11 | 121.2° | 120.0° |
O1 | C1 | C2 | H12 | 121.1° | 120.0° |
O1 | C1 | H11 | H12 | 116.4° | 120.0° |
O1 | C1 | C2 | C3 | 0.4° | 180.0° |
O1 | C1 | C2 | H22 | 121.6° | 60.0° |
O1 | C1 | C2 | H21 | 120.7° | 60.0° |
C2 | C1 | H11 | H12 | 116.4° | 120.0° |
C1 | C2 | C3 | H22 | 121.1° | 120.0° |
C1 | C2 | C3 | H21 | 121.1° | 120.0° |
C1 | C2 | H22 | H21 | 116.4° | 120.0° |
C1 | C2 | C3 | C4 | 179.7° | 180.0° |
C1 | C2 | C3 | H32 | 60.2° | 60.0° |
C1 | C2 | C3 | H31 | 60.7° | 60.0° |
C2 | C1 | O1 | H1O | 180.0° | 180.0° |
H11 | C1 | C2 | C3 | 120.7° | 60.0° |
H11 | C1 | C2 | H22 | 0.4° | 180.0° |
H11 | C1 | C2 | H21 | 118.1° | 60.0° |
H11 | C1 | O1 | H1O | 58.9° | 60.0° |
H12 | C1 | C2 | C3 | 121.5° | 60.0° |
H12 | C1 | C2 | H22 | 117.3° | 60.0° |
H12 | C1 | C2 | H21 | 0.4° | 180.0° |
H12 | C1 | O1 | H1O | 58.9° | 60.0° |
C3 | C2 | H22 | H21 | 116.5° | 120.0° |
C2 | C3 | C4 | H32 | 119.5° | 120.0° |
C2 | C3 | C4 | H31 | 119.5° | 120.0° |
C2 | C3 | H32 | H31 | 121.5° | 120.0° |
C2 | C3 | C4 | C5 | 179.9° | 180.0° |
C2 | C3 | C4 | H42 | 59.6° | 60.0° |
C2 | C3 | C4 | H41 | 59.4° | 60.0° |
H22 | C2 | C3 | C4 | 59.1° | 60.0° |
H22 | C2 | C3 | H32 | 178.6° | 180.0° |
H22 | C2 | C3 | H31 | 60.4° | 60.0° |
H21 | C2 | C3 | C4 | 58.6° | 60.0° |
H21 | C2 | C3 | H32 | 60.9° | 60.0° |
H21 | C2 | C3 | H31 | 178.2° | 180.0° |
C4 | C3 | H32 | H31 | 121.5° | 119.9° |
C3 | C4 | C5 | H42 | 120.5° | 120.0° |
C3 | C4 | C5 | H41 | 120.5° | 120.0° |
C3 | C4 | H42 | H41 | 118.6° | 119.9° |
C3 | C4 | C5 | C6 | 179.8° | 180.0° |
C3 | C4 | C5 | H52 | 59.4° | 60.0° |
C3 | C4 | C5 | H51 | 59.9° | 60.0° |
H32 | C3 | C4 | C5 | 60.4° | 60.0° |
H32 | C3 | C4 | H42 | 179.1° | 180.0° |
H32 | C3 | C4 | H41 | 60.0° | 60.1° |
H31 | C3 | C4 | C5 | 60.6° | 60.0° |
H31 | C3 | C4 | H42 | 59.9° | 60.1° |
H31 | C3 | C4 | H41 | 178.9° | 180.0° |
C5 | C4 | H42 | H41 | 118.5° | 120.1° |
C4 | C5 | C6 | H52 | 120.4° | 120.0° |
C4 | C5 | C6 | H51 | 120.3° | 120.0° |
C4 | C5 | H52 | H51 | 119.0° | 120.1° |
C4 | C5 | C6 | C7 | 74.6° | 180.0° |
C4 | C5 | C6 | H62 | 46.0° | 60.0° |
C4 | C5 | C6 | H61 | 164.7° | 60.0° |
H42 | C4 | C5 | C6 | 59.8° | 60.0° |
H42 | C4 | C5 | H52 | 179.9° | 180.0° |
H42 | C4 | C5 | H51 | 60.6° | 59.9° |
H41 | C4 | C5 | C6 | 59.3° | 60.0° |
H41 | C4 | C5 | H52 | 61.1° | 59.9° |
H41 | C4 | C5 | H51 | 179.6° | 180.0° |
C6 | C5 | H52 | H51 | 118.9° | 119.9° |
C5 | C6 | C7 | H62 | 120.7° | 120.0° |
C5 | C6 | C7 | H61 | 120.6° | 120.0° |
C5 | C6 | H62 | H61 | 118.1° | 119.9° |
C5 | C6 | C7 | C8 | 114.2° | 180.0° |
C5 | C6 | C7 | H72 | 6.1° | 60.0° |
C5 | C6 | C7 | H71 | 125.5° | 60.0° |
H52 | C5 | C6 | C7 | 165.0° | 60.0° |
H52 | C5 | C6 | H62 | 74.4° | 180.0° |
H52 | C5 | C6 | H61 | 44.4° | 60.0° |
H51 | C5 | C6 | C7 | 45.7° | 60.0° |
H51 | C5 | C6 | H62 | 166.3° | 60.0° |
H51 | C5 | C6 | H61 | 75.0° | 180.0° |
C7 | C6 | H62 | H61 | 118.1° | 120.0° |
C6 | C7 | C8 | H72 | 120.3° | 120.0° |
C6 | C7 | C8 | H71 | 120.3° | 120.0° |
C6 | C7 | H72 | H71 | 119.1° | 120.0° |
C6 | C7 | C8 | C9 | 58.3° | 180.0° |
C6 | C7 | C8 | H82 | 62.2° | 60.0° |
C6 | C7 | C8 | H81 | 178.8° | 60.0° |
H62 | C6 | C7 | C8 | 125.2° | 60.0° |
H62 | C6 | C7 | H72 | 114.6° | 180.0° |
H62 | C6 | C7 | H71 | 4.9° | 60.0° |
H61 | C6 | C7 | C8 | 6.5° | 60.0° |
H61 | C6 | C7 | H72 | 126.7° | 60.0° |
H61 | C6 | C7 | H71 | 113.8° | 180.0° |
C8 | C7 | H72 | H71 | 119.1° | 120.0° |
C7 | C8 | C9 | H82 | 120.5° | 120.0° |
C7 | C8 | C9 | H81 | 120.5° | 120.0° |
C7 | C8 | H82 | H81 | 118.4° | 120.0° |
C7 | C8 | C9 | C10 | 179.9° | 180.0° |
C7 | C8 | C9 | H92 | 59.9° | 60.0° |
C7 | C8 | C9 | H91 | 59.7° | 60.0° |
H72 | C7 | C8 | C9 | 178.6° | 60.0° |
H72 | C7 | C8 | H82 | 58.0° | 180.0° |
H72 | C7 | C8 | H81 | 60.9° | 60.0° |
H71 | C7 | C8 | C9 | 62.0° | 60.0° |
H71 | C7 | C8 | H82 | 177.5° | 60.0° |
H71 | C7 | C8 | H81 | 58.5° | 180.0° |
C9 | C8 | H82 | H81 | 118.4° | 120.1° |
C8 | C9 | C10 | H92 | 120.2° | 120.0° |
C8 | C9 | C10 | H91 | 120.2° | 120.0° |
C8 | C9 | H92 | H91 | 119.4° | 120.1° |
C8 | C9 | C10 | C11 | 113.1° | 180.0° |
C8 | C9 | C10 | H102 | 7.3° | 60.0° |
C8 | C9 | C10 | H101 | 126.6° | 60.0° |
H82 | C8 | C9 | C10 | 59.4° | 60.0° |
H82 | C8 | C9 | H92 | 179.6° | 180.0° |
H82 | C8 | C9 | H91 | 60.8° | 59.9° |
H81 | C8 | C9 | C10 | 59.6° | 60.0° |
H81 | C8 | C9 | H92 | 60.6° | 59.9° |
H81 | C8 | C9 | H91 | 179.8° | 180.0° |
C10 | C9 | H92 | H91 | 119.4° | 120.0° |
C9 | C10 | C11 | H102 | 120.4° | 120.0° |
C9 | C10 | C11 | H101 | 120.4° | 120.0° |
C9 | C10 | H102 | H101 | 118.9° | 120.1° |
C9 | C10 | C11 | H113 | 180.0° | 60.0° |
C9 | C10 | C11 | H112 | 60.0° | 60.0° |
C9 | C10 | C11 | H111 | 60.0° | 180.0° |
H92 | C9 | C10 | C11 | 126.7° | 60.0° |
H92 | C9 | C10 | H102 | 113.0° | 180.0° |
H92 | C9 | C10 | H101 | 6.4° | 60.0° |
H91 | C9 | C10 | C11 | 7.2° | 60.0° |
H91 | C9 | C10 | H102 | 127.5° | 60.0° |
H91 | C9 | C10 | H101 | 113.2° | 180.0° |
C11 | C10 | H102 | H101 | 118.9° | 120.0° |
C10 | C11 | H113 | H112 | 120.0° | 120.1° |
C10 | C11 | H113 | H111 | 120.0° | 120.0° |
C10 | C11 | H112 | H111 | 120.0° | 120.0° |
H102 | C10 | C11 | H113 | 59.6° | 180.0° |
H102 | C10 | C11 | H112 | 179.6° | 60.0° |
H102 | C10 | C11 | H111 | 60.4° | 60.0° |
H101 | C10 | C11 | H113 | 59.7° | 60.0° |
H101 | C10 | C11 | H112 | 60.4° | 180.0° |
H101 | C10 | C11 | H111 | 179.6° | 60.0° |
H113 | C11 | H112 | H111 | 120.0° | 119.9° |