FPI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C2 | sing | 1.47Å | 1.45Å | |
N | C6 | sing | 1.47Å | 1.49Å | |
N | C7 | sing | 1.35Å | 1.28Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.59Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.56Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | O | doub | 1.21Å | 1.25Å | |
C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N | C6 | 116.2° | 118.8° |
C2 | N | C7 | 128.3° | 120.6° |
N | C2 | C3 | 111.8° | 108.7° |
N | C2 | H21 | 111.4° | 109.6° |
N | C2 | H22 | 111.4° | 109.7° |
C6 | N | C7 | 115.3° | 120.6° |
N | C6 | C5 | 115.1° | 109.0° |
N | C6 | H61 | 110.1° | 109.6° |
N | C6 | H62 | 110.1° | 109.2° |
N | C7 | O | 135.1° | 120.0° |
N | C7 | H7 | 114.0° | 120.0° |
C3 | C2 | H21 | 111.4° | 109.6° |
C3 | C2 | H22 | 111.3° | 109.6° |
C2 | C3 | C4 | 108.3° | 109.3° |
C2 | C3 | H31 | 112.7° | 109.4° |
C2 | C3 | H32 | 112.7° | 109.5° |
H21 | C2 | H22 | 99.0° | 109.7° |
C4 | C3 | H31 | 112.6° | 109.5° |
C4 | C3 | H32 | 112.6° | 109.6° |
C3 | C4 | C5 | 107.6° | 109.5° |
C3 | C4 | H41 | 112.9° | 109.4° |
C3 | C4 | H42 | 112.9° | 109.4° |
H31 | C3 | H32 | 97.7° | 109.5° |
C5 | C4 | H41 | 112.9° | 109.5° |
C5 | C4 | H42 | 112.9° | 109.5° |
C4 | C5 | C6 | 100.9° | 109.4° |
C4 | C5 | H51 | 115.5° | 109.5° |
C4 | C5 | H52 | 115.5° | 109.5° |
H41 | C4 | H42 | 97.6° | 109.4° |
C6 | C5 | H51 | 115.5° | 109.6° |
C6 | C5 | H52 | 115.5° | 109.4° |
C5 | C6 | H61 | 110.1° | 109.6° |
C5 | C6 | H62 | 110.1° | 109.6° |
H51 | C5 | H52 | 94.9° | 109.5° |
H61 | C6 | H62 | 100.2° | 109.6° |
O | C7 | H7 | 110.9° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N | C6 | C7 | 174.4° | 179.8° |
N | C2 | C3 | H21 | 125.3° | 119.7° |
N | C2 | C3 | H22 | 125.2° | 119.8° |
N | C2 | H21 | H22 | 117.3° | 120.4° |
N | C2 | C3 | C4 | 52.2° | 54.6° |
N | C2 | C3 | H31 | 177.5° | 174.6° |
N | C2 | C3 | H32 | 73.0° | 65.4° |
C2 | N | C6 | C5 | 51.6° | 53.3° |
C2 | N | C6 | H61 | 176.8° | 173.3° |
C2 | N | C6 | H62 | 73.7° | 66.5° |
C2 | N | C7 | O | 7.9° | 180.0° |
C2 | N | C7 | H7 | 172.0° | 0.2° |
C6 | N | C2 | C3 | 44.7° | 53.3° |
C6 | N | C2 | H21 | 80.6° | 66.4° |
C6 | N | C2 | H22 | 169.9° | 173.1° |
N | C6 | C5 | C4 | 60.3° | 54.4° |
N | C6 | C5 | H61 | 125.2° | 120.0° |
N | C6 | C5 | H62 | 125.3° | 119.6° |
N | C6 | C5 | H51 | 174.5° | 174.4° |
N | C6 | C5 | H52 | 65.0° | 65.5° |
N | C6 | H61 | H62 | 116.0° | 119.9° |
C6 | N | C7 | O | 165.7° | 0.2° |
C6 | N | C7 | H7 | 14.4° | 179.9° |
C7 | N | C2 | C3 | 141.7° | 126.5° |
C7 | N | C2 | H21 | 93.0° | 113.8° |
C7 | N | C2 | H22 | 16.5° | 6.7° |
C7 | N | C6 | C5 | 134.0° | 126.5° |
C7 | N | C6 | H61 | 8.8° | 6.5° |
C7 | N | C6 | H62 | 100.7° | 113.7° |
N | C7 | O | H7 | 180.0° | 179.8° |
C3 | C2 | H21 | H22 | 117.2° | 120.3° |
C2 | C3 | C4 | H31 | 125.3° | 119.9° |
C2 | C3 | C4 | H32 | 125.3° | 119.9° |
C2 | C3 | H31 | H32 | 118.6° | 120.0° |
C2 | C3 | C4 | C5 | 67.2° | 61.3° |
C2 | C3 | C4 | H41 | 58.1° | 58.7° |
C2 | C3 | C4 | H42 | 167.6° | 178.6° |
H21 | C2 | C3 | C4 | 73.1° | 65.1° |
H21 | C2 | C3 | H31 | 52.2° | 54.8° |
H21 | C2 | C3 | H32 | 161.7° | 174.9° |
H22 | C2 | C3 | C4 | 177.5° | 174.5° |
H22 | C2 | C3 | H31 | 57.2° | 65.6° |
H22 | C2 | C3 | H32 | 52.2° | 54.5° |
C4 | C3 | H31 | H32 | 118.5° | 120.2° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.2° | 120.0° |
C3 | C4 | H41 | H42 | 118.8° | 119.9° |
C3 | C4 | C5 | C6 | 67.6° | 61.2° |
C3 | C4 | C5 | H51 | 167.1° | 178.7° |
C3 | C4 | C5 | H52 | 57.7° | 58.6° |
H31 | C3 | C4 | C5 | 167.5° | 178.8° |
H31 | C3 | C4 | H41 | 67.2° | 61.2° |
H31 | C3 | C4 | H42 | 42.3° | 58.7° |
H32 | C3 | C4 | C5 | 58.1° | 58.6° |
H32 | C3 | C4 | H41 | 176.6° | 178.7° |
H32 | C3 | C4 | H42 | 67.1° | 61.5° |
C5 | C4 | H41 | H42 | 118.8° | 120.0° |
C4 | C5 | C6 | H51 | 125.3° | 120.1° |
C4 | C5 | C6 | H52 | 125.3° | 119.9° |
C4 | C5 | H51 | H52 | 121.3° | 120.0° |
C4 | C5 | C6 | H61 | 174.5° | 174.4° |
C4 | C5 | C6 | H62 | 65.0° | 65.2° |
H41 | C4 | C5 | C6 | 57.7° | 58.8° |
H41 | C4 | C5 | H51 | 67.6° | 61.3° |
H41 | C4 | C5 | H52 | 177.0° | 178.6° |
H42 | C4 | C5 | C6 | 167.2° | 178.7° |
H42 | C4 | C5 | H51 | 41.9° | 58.6° |
H42 | C4 | C5 | H52 | 67.5° | 61.4° |
C6 | C5 | H51 | H52 | 121.3° | 120.0° |
C5 | C6 | H61 | H62 | 116.0° | 120.4° |
H51 | C5 | C6 | H61 | 49.2° | 65.5° |
H51 | C5 | C6 | H62 | 60.3° | 54.9° |
H52 | C5 | C6 | H61 | 60.2° | 54.5° |
H52 | C5 | C6 | H62 | 169.7° | 174.9° |