XJP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | N01 | sing | 1.47Å | 1.47Å | |
C03 | C02 | sing | 1.55Å | 1.44Å | |
S04 | C03 | sing | 1.84Å | 1.68Å | |
C05 | S04 | sing | 1.84Å | 1.72Å | |
N06 | C05 | sing | 1.47Å | 1.44Å | |
N07 | C05 | sing | 1.48Å | 1.36Å | |
C02 | N07 | sing | 1.46Å | 1.73Å | |
N01 | H012 | sing | 1.01Å | 1.00Å | |
N01 | H1 | sing | 1.01Å | 1.00Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
N06 | H062 | sing | 1.01Å | 1.00Å | |
N06 | H2 | sing | 1.01Å | 1.00Å | |
N07 | H3 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | C03 | 117.2° | 108.7° |
N01 | C02 | N07 | 107.8° | 108.8° |
C02 | N01 | H012 | 109.5° | 111.0° |
C02 | N01 | H1 | 109.5° | 111.0° |
N01 | C02 | H021 | 110.4° | 108.7° |
C02 | C03 | S04 | 108.7° | 101.4° |
C03 | C02 | N07 | 102.9° | 113.1° |
C03 | C02 | H021 | 110.7° | 108.6° |
C02 | C03 | H031 | 109.7° | 111.0° |
C02 | C03 | H032 | 109.7° | 111.0° |
C03 | S04 | C05 | 98.4° | 94.0° |
S04 | C03 | H031 | 109.7° | 111.0° |
S04 | C03 | H032 | 109.6° | 111.1° |
S04 | C05 | N06 | 114.3° | 110.8° |
S04 | C05 | N07 | 105.3° | 102.7° |
S04 | C05 | H051 | 106.8° | 110.8° |
N06 | C05 | N07 | 108.7° | 110.9° |
N06 | C05 | H051 | 110.1° | 110.7° |
C05 | N06 | H062 | 109.5° | 111.0° |
C05 | N06 | H2 | 109.5° | 111.0° |
C05 | N07 | C02 | 101.8° | 114.9° |
N07 | C05 | H051 | 111.4° | 110.8° |
C05 | N07 | H3 | 111.4° | 111.0° |
N07 | C02 | H021 | 107.1° | 108.8° |
C02 | N07 | H3 | 111.4° | 111.0° |
H012 | N01 | H1 | 109.5° | 111.0° |
H031 | C03 | H032 | 109.5° | 110.9° |
H062 | N06 | H2 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | C03 | N07 | 118.1° | 120.9° |
N01 | C02 | C03 | H021 | 127.7° | 118.1° |
N01 | C02 | C03 | S04 | 141.4° | 97.8° |
N01 | C02 | N07 | C05 | 170.8° | 122.0° |
N01 | C02 | N07 | H021 | 118.8° | 118.3° |
C02 | N01 | H012 | H1 | 120.0° | 123.9° |
N01 | C02 | C03 | H031 | 98.7° | 144.2° |
N01 | C02 | C03 | H032 | 21.6° | 20.3° |
N01 | C02 | N07 | H3 | 70.4° | 111.0° |
C02 | C03 | S04 | H031 | 119.9° | 118.0° |
C02 | C03 | S04 | H032 | 119.9° | 118.1° |
C02 | C03 | S04 | C05 | 0.9° | 32.4° |
C03 | C02 | N07 | C05 | 46.3° | 1.1° |
C03 | C02 | N07 | H021 | 116.8° | 120.8° |
C03 | C02 | N01 | H012 | 180.0° | 175.0° |
C03 | C02 | N01 | H1 | 60.0° | 61.2° |
C02 | C03 | H031 | H032 | 120.4° | 124.0° |
C03 | C02 | N07 | H3 | 165.1° | 128.1° |
C03 | S04 | C05 | N06 | 151.7° | 152.0° |
C03 | S04 | C05 | N07 | 32.4° | 33.5° |
S04 | C03 | C02 | N07 | 23.4° | 23.1° |
S04 | C03 | C02 | H021 | 90.8° | 144.0° |
S04 | C03 | H031 | H032 | 120.4° | 124.1° |
C03 | S04 | C05 | H051 | 86.2° | 84.8° |
S04 | C05 | N06 | N07 | 117.3° | 113.3° |
S04 | C05 | N06 | H051 | 120.3° | 123.3° |
S04 | C05 | N07 | H051 | 115.4° | 118.3° |
S04 | C05 | N07 | C02 | 46.1° | 24.8° |
C05 | S04 | C03 | H031 | 119.0° | 85.6° |
C05 | S04 | C03 | H032 | 120.7° | 150.4° |
S04 | C05 | N06 | H062 | 180.0° | 61.4° |
S04 | C05 | N06 | H2 | 60.0° | 62.5° |
S04 | C05 | N07 | H3 | 164.9° | 151.8° |
N06 | C05 | N07 | H051 | 121.6° | 123.3° |
N06 | C05 | N07 | C02 | 169.1° | 143.2° |
C05 | N06 | H062 | H2 | 120.0° | 124.0° |
N06 | C05 | N07 | H3 | 72.2° | 89.8° |
C05 | N07 | C02 | H3 | 118.8° | 127.0° |
C05 | N07 | C02 | H021 | 70.4° | 119.8° |
N07 | C05 | N06 | H062 | 62.6° | 174.8° |
N07 | C05 | N06 | H2 | 177.3° | 50.8° |
N07 | C02 | N01 | H012 | 64.6° | 61.4° |
N07 | C02 | N01 | H1 | 55.5° | 62.4° |
N07 | C02 | C03 | H031 | 143.3° | 94.9° |
N07 | C02 | C03 | H032 | 96.5° | 141.2° |
C02 | N07 | C05 | H051 | 69.3° | 93.5° |
H012 | N01 | C02 | H021 | 52.1° | 56.9° |
H1 | N01 | C02 | H021 | 172.1° | 179.2° |
H021 | C02 | C03 | H031 | 29.1° | 26.0° |
H021 | C02 | C03 | H032 | 149.3° | 97.8° |
H021 | C02 | N07 | H3 | 48.3° | 7.3° |
H051 | C05 | N06 | H062 | 59.8° | 61.8° |
H051 | C05 | N06 | H2 | 60.3° | 174.2° |
H051 | C05 | N07 | H3 | 49.4° | 33.5° |