CAT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | NE1 | sing | 1.47Å | 1.54Å | |
C1 | H11 | sing | 1.09Å | 1.12Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
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 | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
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 | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C10 | C11 | sing | 1.53Å | 1.54Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.11Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C12 | H123 | sing | 1.09Å | 1.11Å | |
CA1 | NE1 | sing | 1.47Å | 1.49Å | |
CA1 | HA11 | sing | 1.09Å | 1.11Å | |
CA1 | HA12 | sing | 1.09Å | 1.11Å | |
CA1 | HA13 | sing | 1.09Å | 1.11Å | |
CB1 | NE1 | sing | 1.47Å | 1.50Å | |
CB1 | HB11 | sing | 1.09Å | 1.11Å | |
CB1 | HB12 | sing | 1.09Å | 1.11Å | |
CB1 | HB13 | sing | 1.09Å | 1.12Å | |
CC1 | NE1 | sing | 1.47Å | 1.47Å | |
CC1 | HC11 | sing | 1.09Å | 1.11Å | |
CC1 | HC12 | sing | 1.09Å | 1.12Å | |
CC1 | HC13 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | NE1 | 112.3° | 109.4° |
C2 | C1 | H11 | 111.2° | 109.4° |
C2 | C1 | H12 | 111.2° | 109.5° |
C1 | C2 | C3 | 111.7° | 109.5° |
C1 | C2 | H21 | 111.4° | 109.5° |
C1 | C2 | H22 | 111.4° | 109.5° |
NE1 | C1 | H11 | 111.2° | 109.5° |
NE1 | C1 | H12 | 111.2° | 109.5° |
C1 | NE1 | CA1 | 109.8° | 109.4° |
C1 | NE1 | CB1 | 109.8° | 109.4° |
C1 | NE1 | CC1 | 109.3° | 109.5° |
H11 | C1 | H12 | 99.2° | 109.5° |
C3 | C2 | H21 | 111.4° | 109.5° |
C3 | C2 | H22 | 111.4° | 109.5° |
C2 | C3 | C4 | 112.3° | 109.5° |
C2 | C3 | H31 | 111.2° | 109.5° |
C2 | C3 | H32 | 111.2° | 109.4° |
H21 | C2 | H22 | 99.0° | 109.4° |
C4 | C3 | H31 | 111.2° | 109.5° |
C4 | C3 | H32 | 111.2° | 109.5° |
C3 | C4 | C5 | 112.5° | 109.5° |
C3 | C4 | H41 | 111.1° | 109.5° |
C3 | C4 | H42 | 111.1° | 109.5° |
H31 | C3 | H32 | 99.1° | 109.5° |
C5 | C4 | H41 | 111.1° | 109.5° |
C5 | C4 | H42 | 111.1° | 109.5° |
C4 | C5 | C6 | 112.5° | 109.5° |
C4 | C5 | H51 | 111.1° | 109.5° |
C4 | C5 | H52 | 111.1° | 109.5° |
H41 | C4 | H42 | 99.2° | 109.4° |
C6 | C5 | H51 | 111.1° | 109.5° |
C6 | C5 | H52 | 111.1° | 109.5° |
C5 | C6 | C7 | 111.2° | 109.5° |
C5 | C6 | H61 | 111.6° | 109.5° |
C5 | C6 | H62 | 111.6° | 109.5° |
H51 | C5 | H52 | 99.3° | 109.5° |
C7 | C6 | H61 | 111.6° | 109.5° |
C7 | C6 | H62 | 111.6° | 109.5° |
C6 | C7 | C8 | 112.0° | 109.5° |
C6 | C7 | H71 | 111.3° | 109.5° |
C6 | C7 | H72 | 111.2° | 109.5° |
H61 | C6 | H62 | 98.8° | 109.4° |
C8 | C7 | H71 | 111.3° | 109.5° |
C8 | C7 | H72 | 111.3° | 109.5° |
C7 | C8 | C9 | 110.8° | 109.5° |
C7 | C8 | H81 | 111.7° | 109.5° |
C7 | C8 | H82 | 111.8° | 109.5° |
H71 | C7 | H72 | 99.1° | 109.5° |
C9 | C8 | H81 | 111.7° | 109.5° |
C9 | C8 | H82 | 111.7° | 109.4° |
C8 | C9 | C10 | 112.8° | 109.5° |
C8 | C9 | H91 | 111.0° | 109.5° |
C8 | C9 | H92 | 110.9° | 109.5° |
H81 | C8 | H82 | 98.6° | 109.4° |
C10 | C9 | H91 | 111.0° | 109.4° |
C10 | C9 | H92 | 111.0° | 109.5° |
C9 | C10 | C11 | 111.3° | 109.5° |
C9 | C10 | H101 | 111.5° | 109.4° |
C9 | C10 | H102 | 111.6° | 109.5° |
H91 | C9 | H92 | 99.4° | 109.5° |
C11 | C10 | H101 | 111.5° | 109.5° |
C11 | C10 | H102 | 111.5° | 109.5° |
C10 | C11 | C12 | 112.4° | 109.5° |
C10 | C11 | H111 | 111.1° | 109.5° |
C10 | C11 | H112 | 111.1° | 109.5° |
H101 | C10 | H102 | 98.9° | 109.5° |
C12 | C11 | H111 | 111.2° | 109.4° |
C12 | C11 | H112 | 111.2° | 109.4° |
C11 | C12 | H121 | 112.3° | 109.5° |
C11 | C12 | H122 | 111.1° | 109.5° |
C11 | C12 | H123 | 111.2° | 109.5° |
H111 | C11 | H112 | 99.2° | 109.5° |
H121 | C12 | H122 | 111.1° | 109.5° |
H121 | C12 | H123 | 111.2° | 109.5° |
H122 | C12 | H123 | 99.2° | 109.5° |
NE1 | CA1 | HA11 | 109.8° | 109.5° |
NE1 | CA1 | HA12 | 112.1° | 109.4° |
NE1 | CA1 | HA13 | 112.1° | 109.5° |
CA1 | NE1 | CB1 | 109.2° | 109.5° |
CA1 | NE1 | CC1 | 109.8° | 109.5° |
HA11 | CA1 | HA12 | 112.1° | 109.5° |
HA11 | CA1 | HA13 | 112.2° | 109.5° |
HA12 | CA1 | HA13 | 98.3° | 109.4° |
NE1 | CB1 | HB11 | 109.8° | 109.5° |
NE1 | CB1 | HB12 | 112.1° | 109.5° |
NE1 | CB1 | HB13 | 112.1° | 109.5° |
CB1 | NE1 | CC1 | 109.0° | 109.5° |
HB11 | CB1 | HB12 | 112.2° | 109.5° |
HB11 | CB1 | HB13 | 112.1° | 109.5° |
HB12 | CB1 | HB13 | 98.3° | 109.5° |
NE1 | CC1 | HC11 | 109.4° | 109.5° |
NE1 | CC1 | HC12 | 112.3° | 109.4° |
NE1 | CC1 | HC13 | 112.3° | 109.5° |
HC11 | CC1 | HC12 | 112.2° | 109.5° |
HC11 | CC1 | HC13 | 112.2° | 109.5° |
HC12 | CC1 | HC13 | 98.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | NE1 | H11 | 125.3° | 119.9° |
C2 | C1 | NE1 | H12 | 125.2° | 120.0° |
C2 | C1 | H11 | H12 | 117.1° | 120.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.0° |
C1 | C2 | H21 | H22 | 117.3° | 120.0° |
C1 | C2 | C3 | C4 | 165.5° | 180.0° |
C1 | C2 | C3 | H31 | 69.2° | 60.0° |
C1 | C2 | C3 | H32 | 40.2° | 60.0° |
C2 | C1 | NE1 | CA1 | 22.2° | 60.0° |
C2 | C1 | NE1 | CB1 | 142.2° | 180.0° |
C2 | C1 | NE1 | CC1 | 98.3° | 60.0° |
NE1 | C1 | H11 | H12 | 117.1° | 120.0° |
NE1 | C1 | C2 | C3 | 173.8° | 180.0° |
NE1 | C1 | C2 | H21 | 61.0° | 60.0° |
NE1 | C1 | C2 | H22 | 48.5° | 60.0° |
C1 | NE1 | CA1 | CB1 | 120.4° | 119.9° |
C1 | NE1 | CA1 | CC1 | 120.2° | 120.0° |
C1 | NE1 | CA1 | HA11 | 180.0° | 60.0° |
C1 | NE1 | CA1 | HA12 | 54.7° | 180.0° |
C1 | NE1 | CA1 | HA13 | 54.7° | 60.1° |
C1 | NE1 | CB1 | CC1 | 119.7° | 120.0° |
C1 | NE1 | CB1 | HB11 | 180.0° | 60.0° |
C1 | NE1 | CB1 | HB12 | 54.7° | 180.0° |
C1 | NE1 | CB1 | HB13 | 54.7° | 60.0° |
C1 | NE1 | CC1 | HC11 | 180.0° | 60.0° |
C1 | NE1 | CC1 | HC12 | 54.7° | 180.0° |
C1 | NE1 | CC1 | HC13 | 54.7° | 60.0° |
H11 | C1 | C2 | C3 | 60.9° | 60.0° |
H11 | C1 | C2 | H21 | 64.3° | 180.0° |
H11 | C1 | C2 | H22 | 173.8° | 60.0° |
H11 | C1 | NE1 | CA1 | 103.1° | 60.0° |
H11 | C1 | NE1 | CB1 | 16.9° | 60.0° |
H11 | C1 | NE1 | CC1 | 136.4° | 180.0° |
H12 | C1 | C2 | C3 | 48.5° | 60.0° |
H12 | C1 | C2 | H21 | 173.8° | 60.0° |
H12 | C1 | C2 | H22 | 76.7° | 180.0° |
H12 | C1 | NE1 | CA1 | 147.4° | 180.0° |
H12 | C1 | NE1 | CB1 | 92.5° | 60.0° |
H12 | C1 | NE1 | CC1 | 26.9° | 60.0° |
C3 | C2 | H21 | H22 | 117.3° | 120.0° |
C2 | C3 | C4 | H31 | 125.3° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 117.0° | 120.0° |
C2 | C3 | C4 | C5 | 60.5° | 180.0° |
C2 | C3 | C4 | H41 | 174.3° | 60.0° |
C2 | C3 | C4 | H42 | 64.8° | 60.0° |
H21 | C2 | C3 | C4 | 40.3° | 60.0° |
H21 | C2 | C3 | H31 | 165.6° | 180.0° |
H21 | C2 | C3 | H32 | 85.0° | 60.0° |
H22 | C2 | C3 | C4 | 69.2° | 60.0° |
H22 | C2 | C3 | H31 | 56.1° | 60.0° |
H22 | C2 | C3 | H32 | 165.5° | 180.0° |
C4 | C3 | H31 | H32 | 117.1° | 120.0° |
C3 | C4 | C5 | H41 | 125.2° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 117.0° | 120.0° |
C3 | C4 | C5 | C6 | 108.5° | 180.0° |
C3 | C4 | C5 | H51 | 126.2° | 60.0° |
C3 | C4 | C5 | H52 | 16.7° | 60.0° |
H31 | C3 | C4 | C5 | 64.8° | 60.0° |
H31 | C3 | C4 | H41 | 60.4° | 180.0° |
H31 | C3 | C4 | H42 | 169.9° | 60.0° |
H32 | C3 | C4 | C5 | 174.3° | 60.0° |
H32 | C3 | C4 | H41 | 49.0° | 60.0° |
H32 | C3 | C4 | H42 | 60.5° | 180.0° |
C5 | C4 | H41 | H42 | 117.0° | 120.0° |
C4 | C5 | C6 | H51 | 125.3° | 120.0° |
C4 | C5 | C6 | H52 | 125.2° | 120.0° |
C4 | C5 | H51 | H52 | 117.0° | 120.0° |
C4 | C5 | C6 | C7 | 167.1° | 180.0° |
C4 | C5 | C6 | H61 | 67.6° | 60.0° |
C4 | C5 | C6 | H62 | 41.8° | 60.0° |
H41 | C4 | C5 | C6 | 16.7° | 60.0° |
H41 | C4 | C5 | H51 | 108.6° | 180.0° |
H41 | C4 | C5 | H52 | 141.9° | 60.0° |
H42 | C4 | C5 | C6 | 126.2° | 60.0° |
H42 | C4 | C5 | H51 | 0.9° | 60.0° |
H42 | C4 | C5 | H52 | 108.6° | 180.0° |
C6 | C5 | H51 | H52 | 116.9° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.0° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.5° | 120.0° |
C5 | C6 | C7 | C8 | 161.4° | 180.0° |
C5 | C6 | C7 | H71 | 36.1° | 60.0° |
C5 | C6 | C7 | H72 | 73.4° | 60.0° |
H51 | C5 | C6 | C7 | 41.8° | 60.0° |
H51 | C5 | C6 | H61 | 167.1° | 180.0° |
H51 | C5 | C6 | H62 | 83.4° | 60.0° |
H52 | C5 | C6 | C7 | 67.7° | 60.0° |
H52 | C5 | C6 | H61 | 57.6° | 60.0° |
H52 | C5 | C6 | H62 | 167.1° | 180.0° |
C7 | C6 | H61 | H62 | 117.5° | 120.0° |
C6 | C7 | C8 | H71 | 125.3° | 120.0° |
C6 | C7 | C8 | H72 | 125.2° | 120.0° |
C6 | C7 | H71 | H72 | 117.1° | 120.0° |
C6 | C7 | C8 | C9 | 166.9° | 180.0° |
C6 | C7 | C8 | H81 | 41.7° | 59.9° |
C6 | C7 | C8 | H82 | 67.8° | 60.0° |
H61 | C6 | C7 | C8 | 73.3° | 60.0° |
H61 | C6 | C7 | H71 | 161.4° | 180.0° |
H61 | C6 | C7 | H72 | 51.9° | 60.0° |
H62 | C6 | C7 | C8 | 36.1° | 60.0° |
H62 | C6 | C7 | H71 | 89.1° | 60.0° |
H62 | C6 | C7 | H72 | 161.4° | 180.0° |
C8 | C7 | H71 | H72 | 117.2° | 120.0° |
C7 | C8 | C9 | H81 | 125.2° | 120.1° |
C7 | C8 | C9 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 117.7° | 120.0° |
C7 | C8 | C9 | C10 | 135.2° | 180.0° |
C7 | C8 | C9 | H91 | 9.9° | 60.0° |
C7 | C8 | C9 | H92 | 99.6° | 60.0° |
H71 | C7 | C8 | C9 | 67.8° | 60.0° |
H71 | C7 | C8 | H81 | 166.9° | 179.9° |
H71 | C7 | C8 | H82 | 57.5° | 60.0° |
H72 | C7 | C8 | C9 | 41.7° | 60.0° |
H72 | C7 | C8 | H81 | 83.6° | 60.0° |
H72 | C7 | C8 | H82 | 167.0° | 180.0° |
C9 | C8 | H81 | H82 | 117.6° | 120.0° |
C8 | C9 | C10 | H91 | 125.3° | 120.0° |
C8 | C9 | C10 | H92 | 125.2° | 120.0° |
C8 | C9 | H91 | H92 | 116.8° | 120.0° |
C8 | C9 | C10 | C11 | 177.9° | 180.0° |
C8 | C9 | C10 | H101 | 52.7° | 60.0° |
C8 | C9 | C10 | H102 | 56.8° | 60.0° |
H81 | C8 | C9 | C10 | 99.6° | 60.0° |
H81 | C8 | C9 | H91 | 135.1° | 179.9° |
H81 | C8 | C9 | H92 | 25.7° | 60.1° |
H82 | C8 | C9 | C10 | 9.9° | 60.0° |
H82 | C8 | C9 | H91 | 115.4° | 60.0° |
H82 | C8 | C9 | H92 | 135.1° | 180.0° |
C10 | C9 | H91 | H92 | 116.9° | 120.0° |
C9 | C10 | C11 | H101 | 125.2° | 120.0° |
C9 | C10 | C11 | H102 | 125.3° | 120.0° |
C9 | C10 | H101 | H102 | 117.5° | 120.0° |
C9 | C10 | C11 | C12 | 170.1° | 180.0° |
C9 | C10 | C11 | H111 | 64.6° | 60.0° |
C9 | C10 | C11 | H112 | 44.8° | 60.0° |
H91 | C9 | C10 | C11 | 56.8° | 60.0° |
H91 | C9 | C10 | H101 | 178.0° | NaN° |
H91 | C9 | C10 | H102 | 68.5° | 60.0° |
H92 | C9 | C10 | C11 | 52.7° | 60.0° |
H92 | C9 | C10 | H101 | 72.5° | 60.0° |
H92 | C9 | C10 | H102 | 178.0° | 180.0° |
C11 | C10 | H101 | H102 | 117.4° | 120.0° |
C10 | C11 | C12 | H111 | 125.3° | 120.0° |
C10 | C11 | C12 | H112 | 125.2° | 120.0° |
C10 | C11 | H111 | H112 | 117.0° | 120.1° |
C10 | C11 | C12 | H121 | 179.9° | 60.0° |
C10 | C11 | C12 | H122 | 54.8° | 60.0° |
C10 | C11 | C12 | H123 | 54.7° | 180.0° |
H101 | C10 | C11 | C12 | 44.9° | 60.0° |
H101 | C10 | C11 | H111 | 170.1° | 180.0° |
H101 | C10 | C11 | H112 | 80.4° | 59.9° |
H102 | C10 | C11 | C12 | 64.6° | 60.0° |
H102 | C10 | C11 | H111 | 60.7° | 60.0° |
H102 | C10 | C11 | H112 | 170.1° | 179.9° |
C12 | C11 | H111 | H112 | 117.1° | 119.9° |
C11 | C12 | H121 | H122 | 125.2° | 120.0° |
C11 | C12 | H121 | H123 | 125.3° | 120.0° |
C11 | C12 | H122 | H123 | 117.0° | 120.0° |
H111 | C11 | C12 | H121 | 54.8° | 60.1° |
H111 | C11 | C12 | H122 | 180.0° | 179.9° |
H111 | C11 | C12 | H123 | 70.6° | 59.9° |
H112 | C11 | C12 | H121 | 54.7° | 180.0° |
H112 | C11 | C12 | H122 | 70.4° | 60.0° |
H112 | C11 | C12 | H123 | 179.9° | 60.0° |
H121 | C12 | H122 | H123 | 117.1° | 120.0° |
NE1 | CA1 | HA11 | HA12 | 125.2° | 120.0° |
NE1 | CA1 | HA11 | HA13 | 125.2° | 120.0° |
NE1 | CA1 | HA12 | HA13 | 118.0° | 120.0° |
CA1 | NE1 | CB1 | CC1 | 119.9° | 120.1° |
CA1 | NE1 | CB1 | HB11 | 59.7° | 180.0° |
CA1 | NE1 | CB1 | HB12 | 65.7° | 60.1° |
CA1 | NE1 | CB1 | HB13 | 175.1° | 59.9° |
CA1 | NE1 | CC1 | HC11 | 59.5° | 59.9° |
CA1 | NE1 | CC1 | HC12 | 175.2° | 60.1° |
CA1 | NE1 | CC1 | HC13 | 65.8° | 180.0° |
HA11 | CA1 | HA12 | HA13 | 118.1° | 120.0° |
HA11 | CA1 | NE1 | CB1 | 59.7° | 59.9° |
HA11 | CA1 | NE1 | CC1 | 59.7° | 180.0° |
HA12 | CA1 | NE1 | CB1 | 175.1° | 60.1° |
HA12 | CA1 | NE1 | CC1 | 65.5° | 60.0° |
HA13 | CA1 | NE1 | CB1 | 65.6° | 180.0° |
HA13 | CA1 | NE1 | CC1 | 175.0° | 59.9° |
NE1 | CB1 | HB11 | HB12 | 125.3° | 120.0° |
NE1 | CB1 | HB11 | HB13 | 125.2° | 120.0° |
NE1 | CB1 | HB12 | HB13 | 118.0° | 120.0° |
CB1 | NE1 | CC1 | HC11 | 60.0° | 180.0° |
CB1 | NE1 | CC1 | HC12 | 65.2° | 60.0° |
CB1 | NE1 | CC1 | HC13 | 174.7° | 60.0° |
HB11 | CB1 | HB12 | HB13 | 118.0° | 120.0° |
HB11 | CB1 | NE1 | CC1 | 60.3° | 60.0° |
HB12 | CB1 | NE1 | CC1 | 174.4° | 60.0° |
HB13 | CB1 | NE1 | CC1 | 65.0° | 180.0° |
NE1 | CC1 | HC11 | HC12 | 125.3° | 120.0° |
NE1 | CC1 | HC11 | HC13 | 125.3° | 120.0° |
NE1 | CC1 | HC12 | HC13 | 118.2° | 120.0° |
HC11 | CC1 | HC12 | HC13 | 118.1° | 120.0° |