FVT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C4 | sing | 1.47Å | 1.46Å | |
O2 | C3 | doub | 1.21Å | 1.21Å | |
C4 | C3 | sing | 1.51Å | 1.52Å | |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C1 | C | sing | 1.53Å | 1.52Å | |
C3 | C | sing | 1.51Å | 1.51Å | |
O | C2 | doub | 1.21Å | 1.22Å | |
C2 | O1 | sing | 1.34Å | 1.31Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
N | H5 | sing | 1.01Å | 1.00Å | |
N | H6 | sing | 1.01Å | 1.00Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C4 | C3 | 115.1° | 109.5° |
N | C4 | H3 | 108.0° | 109.5° |
N | C4 | H4 | 108.0° | 109.5° |
C4 | N | H5 | 109.5° | 111.0° |
C4 | N | H6 | 109.4° | 111.0° |
O2 | C3 | C4 | 121.3° | 120.0° |
O2 | C3 | C | 121.1° | 119.9° |
C4 | C3 | C | 117.6° | 120.0° |
C3 | C4 | H3 | 108.1° | 109.5° |
C3 | C4 | H4 | 108.0° | 109.5° |
C2 | C1 | C | 113.6° | 109.5° |
C1 | C2 | O | 122.8° | 120.0° |
C1 | C2 | O1 | 113.7° | 120.0° |
C2 | C1 | H1 | 108.4° | 109.5° |
C2 | C1 | H2 | 108.4° | 109.5° |
C1 | C | C3 | 111.7° | 109.5° |
C | C1 | H1 | 108.4° | 109.5° |
C | C1 | H2 | 108.4° | 109.5° |
C1 | C | H8 | 108.9° | 109.5° |
C1 | C | H9 | 108.9° | 109.5° |
C3 | C | H8 | 108.9° | 109.4° |
C3 | C | H9 | 108.9° | 109.5° |
O | C2 | O1 | 123.5° | 120.0° |
C2 | O1 | H10 | 109.5° | 117.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
H3 | C4 | H4 | 109.5° | 109.5° |
H5 | N | H6 | 109.5° | 111.0° |
H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C4 | C3 | O2 | 27.5° | 0.0° |
N | C4 | C3 | H3 | 120.8° | 120.0° |
N | C4 | C3 | H4 | 120.8° | 120.0° |
N | C4 | C3 | C | 152.8° | 180.0° |
N | C4 | H3 | H4 | 117.4° | 120.0° |
C4 | N | H5 | H6 | 120.0° | 123.9° |
O2 | C3 | C4 | C | 179.7° | 180.0° |
O2 | C3 | C | C1 | 81.6° | 0.0° |
O2 | C3 | C4 | H3 | 148.3° | 120.0° |
O2 | C3 | C4 | H4 | 93.3° | 120.0° |
O2 | C3 | C | H8 | 158.1° | 120.0° |
O2 | C3 | C | H9 | 38.7° | 120.0° |
C4 | C3 | C | C1 | 98.1° | 180.0° |
C3 | C4 | H3 | H4 | 117.5° | 120.0° |
C3 | C4 | N | H5 | 180.0° | 56.0° |
C3 | C4 | N | H6 | 60.0° | 180.0° |
C4 | C3 | C | H8 | 22.2° | 60.0° |
C4 | C3 | C | H9 | 141.5° | 60.0° |
C2 | C1 | C | H1 | 120.6° | 120.0° |
C2 | C1 | C | H2 | 120.6° | 120.0° |
C2 | C1 | C | C3 | 171.3° | 180.0° |
C1 | C2 | O | O1 | 179.7° | 180.0° |
C2 | C1 | H1 | H2 | 118.1° | 120.0° |
C2 | C1 | C | H8 | 68.4° | 60.0° |
C2 | C1 | C | H9 | 51.0° | 60.0° |
C1 | C2 | O1 | H10 | 179.7° | 179.9° |
C1 | C | C3 | H8 | 120.3° | 120.0° |
C1 | C | C3 | H9 | 120.3° | 120.0° |
C | C1 | C2 | O | 112.4° | 0.1° |
C | C1 | C2 | O1 | 67.9° | 180.0° |
C | C1 | H1 | H2 | 118.1° | 120.0° |
C1 | C | H8 | H9 | 119.0° | 120.0° |
C3 | C | C1 | H1 | 50.7° | 60.0° |
C3 | C | C1 | H2 | 68.1° | 60.0° |
C | C3 | C4 | H3 | 32.0° | 60.0° |
C | C3 | C4 | H4 | 86.4° | 60.0° |
C3 | C | H8 | H9 | 119.0° | 120.0° |
O | C2 | C1 | H1 | 8.2° | 119.9° |
O | C2 | C1 | H2 | 127.0° | 120.1° |
O | C2 | O1 | H10 | 0.0° | 0.0° |
O1 | C2 | C1 | H1 | 171.5° | 60.0° |
O1 | C2 | C1 | H2 | 52.8° | 60.0° |
H1 | C1 | C | H8 | 171.1° | 60.0° |
H1 | C1 | C | H9 | 69.6° | 180.0° |
H2 | C1 | C | H8 | 52.3° | 180.0° |
H2 | C1 | C | H9 | 171.6° | 60.0° |
H3 | C4 | N | H5 | 59.2° | 64.0° |
H3 | C4 | N | H6 | 60.8° | 59.9° |
H4 | C4 | N | H5 | 59.2° | 176.0° |
H4 | C4 | N | H6 | 179.2° | 60.0° |