H12
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CA | CB | sing | 1.53Å | 1.60Å | |
CA | CF | sing | 1.53Å | 1.62Å | |
CA | O4 | sing | 1.43Å | 1.43Å | |
CA | HA | sing | 1.09Å | 1.12Å | |
CB | CC | sing | 1.53Å | 1.55Å | |
CB | HB1 | sing | 1.09Å | 1.12Å | |
CB | HB2 | sing | 1.09Å | 1.12Å | |
CC | CD | sing | 1.53Å | 1.54Å | |
CC | HC1 | sing | 1.09Å | 1.12Å | |
CC | HC2 | sing | 1.09Å | 1.11Å | |
CD | CE | sing | 1.53Å | 1.55Å | |
CD | HD1 | sing | 1.09Å | 1.11Å | |
CD | HD2 | sing | 1.09Å | 1.12Å | |
CE | CF | sing | 1.53Å | 1.55Å | |
CE | HE1 | sing | 1.09Å | 1.12Å | |
CE | HE2 | sing | 1.09Å | 1.11Å | |
CF | HF1 | sing | 1.09Å | 1.12Å | |
CF | HF2 | sing | 1.09Å | 1.11Å | |
N1 | C6 | sing | 1.34Å | 1.40Å | Aromatic |
N1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C6 | O2 | doub | 1.22Å | 1.24Å | |
C6 | C5 | sing | 1.40Å | 1.47Å | Aromatic |
C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
C5 | C11 | sing | 1.51Å | 1.53Å | |
C4 | O4 | sing | 1.35Å | 1.41Å | |
C4 | C3 | sing | 1.47Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
C2 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | CL | sing | 1.74Å | 1.70Å | |
C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.09Å | 1.11Å | |
C13 | H133 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CB | CA | CF | 110.4° | 109.4° |
CB | CA | O4 | 117.7° | 109.5° |
CB | CA | HA | 104.2° | 109.5° |
CA | CB | CC | 113.8° | 109.5° |
CA | CB | HB1 | 110.6° | 109.5° |
CA | CB | HB2 | 110.6° | 109.5° |
CF | CA | O4 | 113.3° | 109.4° |
CF | CA | HA | 109.7° | 109.5° |
CA | CF | CE | 116.2° | 109.5° |
CA | CF | HF1 | 109.8° | 109.4° |
CA | CF | HF2 | 109.7° | 109.5° |
O4 | CA | HA | 100.6° | 109.5° |
CA | O4 | C4 | 117.1° | 106.8° |
CC | CB | HB1 | 110.6° | 109.4° |
CC | CB | HB2 | 110.6° | 109.5° |
CB | CC | CD | 110.6° | 109.4° |
CB | CC | HC1 | 111.8° | 109.4° |
CB | CC | HC2 | 111.8° | 109.5° |
HB1 | CB | HB2 | 99.7° | 109.5° |
CD | CC | HC1 | 111.8° | 109.6° |
CD | CC | HC2 | 111.8° | 109.5° |
CC | CD | CE | 110.5° | 109.5° |
CC | CD | HD1 | 111.9° | 109.4° |
CC | CD | HD2 | 111.8° | 109.5° |
HC1 | CC | HC2 | 98.6° | 109.4° |
CE | CD | HD1 | 111.8° | 109.5° |
CE | CD | HD2 | 111.8° | 109.5° |
CD | CE | CF | 112.3° | 109.5° |
CD | CE | HE1 | 111.2° | 109.5° |
CD | CE | HE2 | 111.1° | 109.5° |
HD1 | CD | HD2 | 98.5° | 109.5° |
CF | CE | HE1 | 111.2° | 109.5° |
CF | CE | HE2 | 111.2° | 109.5° |
CE | CF | HF1 | 109.8° | 109.5° |
CE | CF | HF2 | 109.7° | 109.5° |
HE1 | CE | HE2 | 99.2° | 109.5° |
HF1 | CF | HF2 | 100.4° | 109.4° |
C6 | N1 | C2 | 120.8° | 121.2° |
C6 | N1 | HN1 | 120.3° | 119.4° |
N1 | C6 | O2 | 120.9° | 119.1° |
N1 | C6 | C5 | 118.3° | 121.8° |
C2 | N1 | HN1 | 118.9° | 119.5° |
N1 | C2 | C3 | 120.6° | 119.6° |
N1 | C2 | C10 | 119.3° | 120.9° |
O2 | C6 | C5 | 120.8° | 119.1° |
C6 | C5 | C4 | 120.0° | 120.1° |
C6 | C5 | C11 | 118.5° | 119.9° |
C4 | C5 | C11 | 120.9° | 120.0° |
C5 | C4 | O4 | 118.5° | 120.8° |
C5 | C4 | C3 | 120.2° | 118.4° |
C5 | C11 | C12 | 110.5° | 109.5° |
C5 | C11 | H111 | 111.8° | 109.4° |
C5 | C11 | H112 | 111.8° | 109.5° |
O4 | C4 | C3 | 121.2° | 120.8° |
C4 | C3 | C2 | 120.0° | 118.9° |
C4 | C3 | C7 | 121.4° | 121.1° |
C3 | C2 | C10 | 120.1° | 119.5° |
C2 | C3 | C7 | 118.6° | 120.0° |
C2 | C10 | C9 | 120.2° | 119.9° |
C2 | C10 | H10 | 118.7° | 120.0° |
C3 | C7 | C8 | 121.2° | 119.6° |
C3 | C7 | H7 | 120.3° | 120.2° |
C8 | C7 | H7 | 118.5° | 120.2° |
C7 | C8 | C9 | 119.9° | 120.4° |
C7 | C8 | CL | 120.2° | 119.8° |
C9 | C8 | CL | 119.9° | 119.8° |
C8 | C9 | C10 | 120.1° | 120.7° |
C8 | C9 | H9 | 118.9° | 119.7° |
C10 | C9 | H9 | 121.0° | 119.6° |
C9 | C10 | H10 | 121.1° | 120.1° |
C12 | C11 | H111 | 111.8° | 109.5° |
C12 | C11 | H112 | 111.8° | 109.5° |
C11 | C12 | C13 | 111.6° | 109.5° |
C11 | C12 | H121 | 111.4° | 109.5° |
C11 | C12 | H122 | 111.4° | 109.4° |
H111 | C11 | H112 | 98.6° | 109.5° |
C13 | C12 | H121 | 111.4° | 109.5° |
C13 | C12 | H122 | 111.4° | 109.5° |
C12 | C13 | H131 | 111.4° | 109.5° |
C12 | C13 | H132 | 111.6° | 109.5° |
C12 | C13 | H133 | 111.4° | 109.4° |
H121 | C12 | H122 | 98.9° | 109.5° |
H131 | C13 | H132 | 111.4° | 109.5° |
H131 | C13 | H133 | 98.9° | 109.5° |
H132 | C13 | H133 | 111.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CB | CA | CF | O4 | 134.4° | 119.9° |
CB | CA | CF | HA | 114.2° | 120.1° |
CB | CA | O4 | HA | 112.3° | 120.0° |
CA | CB | CC | HB1 | 125.3° | 120.0° |
CA | CB | CC | HB2 | 125.3° | 120.0° |
CA | CB | HB1 | HB2 | 116.5° | 120.0° |
CA | CB | CC | CD | 57.5° | 60.0° |
CA | CB | CC | HC1 | 67.7° | 60.0° |
CA | CB | CC | HC2 | 177.2° | 180.0° |
CB | CA | CF | CE | 39.3° | 60.1° |
CB | CA | CF | HF1 | 86.0° | 179.9° |
CB | CA | CF | HF2 | 164.6° | 60.0° |
CB | CA | O4 | C4 | 95.1° | 90.0° |
CF | CA | O4 | HA | 116.9° | 120.0° |
CF | CA | CB | CC | 44.5° | 60.0° |
CF | CA | CB | HB1 | 169.8° | 59.9° |
CF | CA | CB | HB2 | 80.8° | 180.0° |
CA | CF | CE | CD | 46.3° | 60.0° |
CA | CF | CE | HF1 | 125.3° | 119.9° |
CA | CF | CE | HF2 | 125.2° | 120.1° |
CA | CF | CE | HE1 | 78.9° | 60.0° |
CA | CF | CE | HE2 | 171.6° | 180.0° |
CA | CF | HF1 | HF2 | 115.5° | 120.0° |
CF | CA | O4 | C4 | 134.1° | 150.1° |
O4 | CA | CB | CC | 176.6° | 180.0° |
O4 | CA | CB | HB1 | 58.1° | 60.0° |
O4 | CA | CB | HB2 | 51.4° | 60.1° |
O4 | CA | CF | CE | 173.7° | 180.0° |
O4 | CA | CF | HF1 | 48.4° | 60.0° |
O4 | CA | CF | HF2 | 61.0° | 60.0° |
CA | O4 | C4 | C5 | 105.4° | 112.5° |
CA | O4 | C4 | C3 | 78.7° | 67.5° |
HA | CA | CB | CC | 73.1° | 60.0° |
HA | CA | CB | HB1 | 52.2° | 180.0° |
HA | CA | CB | HB2 | 161.6° | 59.9° |
HA | CA | CF | CE | 74.8° | 60.0° |
HA | CA | CF | HF1 | 159.9° | 60.0° |
HA | CA | CF | HF2 | 50.4° | 180.0° |
HA | CA | O4 | C4 | 17.2° | 30.1° |
CC | CB | HB1 | HB2 | 116.5° | 120.0° |
CB | CC | CD | HC1 | 125.3° | 120.0° |
CB | CC | CD | HC2 | 125.3° | 120.0° |
CB | CC | HC1 | HC2 | 117.7° | 120.0° |
CB | CC | CD | CE | 62.7° | 60.0° |
CB | CC | CD | HD1 | 172.0° | 180.0° |
CB | CC | CD | HD2 | 62.6° | 60.0° |
HB1 | CB | CC | CD | 177.2° | 60.0° |
HB1 | CB | CC | HC1 | 57.5° | 180.0° |
HB1 | CB | CC | HC2 | 51.9° | 60.0° |
HB2 | CB | CC | CD | 67.7° | 180.0° |
HB2 | CB | CC | HC1 | 167.0° | 60.0° |
HB2 | CB | CC | HC2 | 57.5° | 60.0° |
CD | CC | HC1 | HC2 | 117.7° | 120.0° |
CC | CD | CE | HD1 | 125.3° | 119.9° |
CC | CD | CE | HD2 | 125.3° | 120.1° |
CC | CD | HD1 | HD2 | 117.7° | 120.0° |
CC | CD | CE | CF | 56.9° | 60.0° |
CC | CD | CE | HE1 | 68.3° | 60.0° |
CC | CD | CE | HE2 | 177.8° | 179.9° |
HC1 | CC | CD | CE | 62.6° | 60.0° |
HC1 | CC | CD | HD1 | 62.7° | 60.0° |
HC1 | CC | CD | HD2 | 172.1° | 180.0° |
HC2 | CC | CD | CE | 172.0° | 180.0° |
HC2 | CC | CD | HD1 | 46.7° | 60.0° |
HC2 | CC | CD | HD2 | 62.7° | 60.0° |
CE | CD | HD1 | HD2 | 117.7° | 120.0° |
CD | CE | CF | HE1 | 125.3° | 120.0° |
CD | CE | CF | HE2 | 125.3° | 120.0° |
CD | CE | HE1 | HE2 | 117.0° | 120.0° |
CD | CE | CF | HF1 | 78.9° | 180.0° |
CD | CE | CF | HF2 | 171.6° | 60.0° |
HD1 | CD | CE | CF | 177.8° | 180.0° |
HD1 | CD | CE | HE1 | 57.0° | 60.0° |
HD1 | CD | CE | HE2 | 52.5° | 60.0° |
HD2 | CD | CE | CF | 68.3° | 60.0° |
HD2 | CD | CE | HE1 | 166.4° | 180.0° |
HD2 | CD | CE | HE2 | 57.0° | 60.0° |
CF | CE | HE1 | HE2 | 117.1° | 120.0° |
CE | CF | HF1 | HF2 | 115.5° | 120.0° |
HE1 | CE | CF | HF1 | 155.8° | 60.0° |
HE1 | CE | CF | HF2 | 46.3° | 180.0° |
HE2 | CE | CF | HF1 | 46.3° | 60.0° |
HE2 | CE | CF | HF2 | 63.2° | 60.0° |
C6 | N1 | C2 | HN1 | 180.0° | 179.7° |
N1 | C6 | O2 | C5 | 177.7° | 179.4° |
N1 | C6 | C5 | C4 | 1.4° | 0.6° |
N1 | C6 | C5 | C11 | 170.6° | 179.7° |
C6 | N1 | C2 | C3 | 1.2° | 0.3° |
C6 | N1 | C2 | C10 | 178.7° | 179.7° |
C2 | N1 | C6 | O2 | 177.7° | 180.0° |
C2 | N1 | C6 | C5 | 0.1° | 0.6° |
N1 | C2 | C3 | C4 | 1.2° | 0.0° |
N1 | C2 | C3 | C10 | 179.9° | 180.0° |
N1 | C2 | C3 | C7 | 179.9° | 180.0° |
N1 | C2 | C10 | C9 | 180.0° | 180.0° |
N1 | C2 | C10 | H10 | 0.0° | 0.1° |
HN1 | N1 | C6 | O2 | 2.2° | 0.4° |
HN1 | N1 | C6 | C5 | 180.0° | 179.7° |
HN1 | N1 | C2 | C3 | 178.7° | 180.0° |
HN1 | N1 | C2 | C10 | 1.3° | 0.0° |
O2 | C6 | C5 | C4 | 176.4° | 180.0° |
O2 | C6 | C5 | C11 | 11.6° | 0.3° |
C6 | C5 | C4 | C11 | 171.8° | 179.7° |
C6 | C5 | C4 | O4 | 177.4° | 179.8° |
C6 | C5 | C4 | C3 | 1.4° | 0.3° |
C6 | C5 | C11 | C12 | 81.0° | 85.6° |
C6 | C5 | C11 | H111 | 153.7° | 154.4° |
C6 | C5 | C11 | H112 | 44.2° | 34.4° |
C5 | C4 | O4 | C3 | 175.9° | 179.9° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | C7 | 178.5° | 180.0° |
C4 | C5 | C11 | C12 | 90.9° | 94.7° |
C4 | C5 | C11 | H111 | 34.4° | 25.3° |
C4 | C5 | C11 | H112 | 143.9° | 145.3° |
C11 | C5 | C4 | O4 | 5.6° | 0.1° |
C11 | C5 | C4 | C3 | 170.4° | 180.0° |
C5 | C11 | C12 | H111 | 125.3° | 120.0° |
C5 | C11 | C12 | H112 | 125.3° | 120.0° |
C5 | C11 | H111 | H112 | 117.7° | 120.0° |
C5 | C11 | C12 | C13 | 93.2° | 175.2° |
C5 | C11 | C12 | H121 | 141.5° | 64.8° |
C5 | C11 | C12 | H122 | 32.1° | 55.2° |
O4 | C4 | C3 | C2 | 176.0° | 179.9° |
O4 | C4 | C3 | C7 | 2.6° | 0.1° |
C4 | C3 | C2 | C7 | 178.6° | 180.0° |
C4 | C3 | C2 | C10 | 178.7° | 180.0° |
C4 | C3 | C7 | C8 | 179.1° | 180.0° |
C4 | C3 | C7 | H7 | 0.9° | 0.2° |
C2 | C3 | C7 | C8 | 0.5° | 0.0° |
C2 | C3 | C7 | H7 | 179.5° | 179.9° |
C3 | C2 | C10 | C9 | 0.0° | 0.0° |
C3 | C2 | C10 | H10 | 180.0° | 180.0° |
C10 | C2 | C3 | C7 | 0.1° | 0.0° |
C2 | C10 | C9 | C8 | 0.3° | 0.0° |
C2 | C10 | C9 | H10 | 180.0° | 180.0° |
C2 | C10 | C9 | H9 | 179.7° | 179.9° |
C3 | C7 | C8 | H7 | 180.0° | 179.8° |
C3 | C7 | C8 | C9 | 0.8° | 0.0° |
C3 | C7 | C8 | CL | 177.2° | 180.0° |
C7 | C8 | C9 | CL | 178.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.7° | 0.0° |
C7 | C8 | C9 | H9 | 179.3° | 180.0° |
H7 | C7 | C8 | C9 | 179.2° | 179.9° |
H7 | C7 | C8 | CL | 2.8° | 0.2° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | H10 | 179.7° | 180.0° |
CL | C8 | C9 | C10 | 177.3° | 180.0° |
CL | C8 | C9 | H9 | 2.7° | 0.1° |
H9 | C9 | C10 | H10 | 0.3° | 0.0° |
C12 | C11 | H111 | H112 | 117.7° | 120.0° |
C11 | C12 | C13 | H121 | 125.3° | 120.0° |
C11 | C12 | C13 | H122 | 125.3° | 120.0° |
C11 | C12 | H121 | H122 | 117.3° | 119.9° |
C11 | C12 | C13 | H131 | 54.7° | 175.2° |
C11 | C12 | C13 | H132 | 180.0° | 64.8° |
C11 | C12 | C13 | H133 | 54.7° | 55.2° |
H111 | C11 | C12 | C13 | 32.1° | 55.2° |
H111 | C11 | C12 | H121 | 93.2° | 175.2° |
H111 | C11 | C12 | H122 | 157.3° | 64.8° |
H112 | C11 | C12 | C13 | 141.5° | 64.7° |
H112 | C11 | C12 | H121 | 16.3° | 55.3° |
H112 | C11 | C12 | H122 | 93.2° | 175.2° |
C13 | C12 | H121 | H122 | 117.3° | 120.1° |
C12 | C13 | H131 | H132 | 125.4° | 120.0° |
C12 | C13 | H131 | H133 | 117.3° | 119.9° |
C12 | C13 | H132 | H133 | 125.3° | 120.0° |
H121 | C12 | C13 | H131 | 180.0° | 64.8° |
H121 | C12 | C13 | H132 | 54.7° | 55.1° |
H121 | C12 | C13 | H133 | 70.5° | 175.2° |
H122 | C12 | C13 | H131 | 70.5° | 55.2° |
H122 | C12 | C13 | H132 | 54.7° | 175.2° |
H122 | C12 | C13 | H133 | 180.0° | 64.8° |
H131 | C13 | H132 | H133 | 109.5° | 120.0° |