I4H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | N03 | sing | 1.47Å | 1.45Å | |
C04 | C05 | sing | 1.53Å | 1.49Å | |
N03 | C02 | sing | 1.35Å | 1.48Å | |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
C02 | O01 | doub | 1.22Å | 1.23Å | |
C02 | C18 | sing | 1.48Å | 1.52Å | |
C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C27 | doub | 1.40Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.51Å | 1.51Å | |
C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
C23 | N24 | sing | 1.48Å | 1.45Å | |
O25 | N24 | doub | 1.22Å | 1.32Å | |
N24 | O26 | sing | 1.22Å | 1.22Å | |
C20 | H1 | sing | 1.08Å | 1.08Å | |
C22 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
N03 | H5 | sing | 0.97Å | 1.00Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C27 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N03 | C04 | C05 | 117.8° | 109.4° |
C04 | N03 | C02 | 120.2° | 120.0° |
C04 | N03 | H5 | 119.9° | 120.0° |
N03 | C04 | H6 | 107.3° | 109.5° |
N03 | C04 | H7 | 107.3° | 109.5° |
C05 | C04 | H6 | 107.4° | 109.5° |
C05 | C04 | H7 | 107.4° | 109.4° |
C04 | C05 | H8 | 109.5° | 109.4° |
C04 | C05 | H9 | 109.5° | 109.5° |
C04 | C05 | H10 | 109.5° | 109.5° |
N03 | C02 | O01 | 119.4° | 120.0° |
N03 | C02 | C18 | 120.1° | 120.0° |
C02 | N03 | H5 | 119.9° | 120.0° |
C20 | C19 | C18 | 119.4° | 119.8° |
C19 | C20 | C21 | 121.5° | 120.1° |
C19 | C20 | H1 | 119.2° | 119.9° |
C20 | C19 | H11 | 120.3° | 120.1° |
C19 | C18 | C02 | 121.4° | 120.2° |
C19 | C18 | C27 | 119.2° | 119.7° |
C18 | C19 | H11 | 120.3° | 120.1° |
O01 | C02 | C18 | 120.4° | 120.0° |
C02 | C18 | C27 | 119.3° | 120.1° |
C20 | C21 | C22 | 117.8° | 119.8° |
C20 | C21 | C23 | 119.5° | 120.3° |
C21 | C20 | H1 | 119.3° | 119.9° |
C18 | C27 | C23 | 122.3° | 119.8° |
C18 | C27 | H12 | 118.9° | 120.1° |
C22 | C21 | C23 | 122.7° | 119.8° |
C21 | C22 | H2 | 109.5° | 109.4° |
C21 | C22 | H3 | 109.5° | 109.4° |
C21 | C22 | H4 | 109.5° | 109.5° |
C21 | C23 | C27 | 118.1° | 120.1° |
C21 | C23 | N24 | 124.4° | 119.9° |
C27 | C23 | N24 | 117.5° | 119.9° |
C23 | C27 | H12 | 118.9° | 120.1° |
C23 | N24 | O25 | 121.2° | 120.0° |
C23 | N24 | O26 | 120.6° | 120.0° |
O25 | N24 | O26 | 118.2° | 120.0° |
H2 | C22 | H3 | 109.4° | 109.5° |
H2 | C22 | H4 | 109.5° | 109.5° |
H3 | C22 | H4 | 109.5° | 109.5° |
H6 | C04 | H7 | 109.5° | 109.5° |
H8 | C05 | H9 | 109.5° | 109.5° |
H8 | C05 | H10 | 109.5° | 109.5° |
H9 | C05 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N03 | C04 | C05 | H6 | 121.2° | 120.0° |
N03 | C04 | C05 | H7 | 121.2° | 120.0° |
C04 | N03 | C02 | H5 | 180.0° | 180.0° |
C04 | N03 | C02 | O01 | 1.4° | 0.0° |
C04 | N03 | C02 | C18 | 178.6° | 180.0° |
N03 | C04 | H6 | H7 | 116.2° | 120.0° |
N03 | C04 | C05 | H8 | 180.0° | 60.0° |
N03 | C04 | C05 | H9 | 60.0° | 180.0° |
N03 | C04 | C05 | H10 | 60.0° | 60.0° |
C05 | C04 | N03 | C02 | 126.8° | 180.0° |
C05 | C04 | N03 | H5 | 53.2° | 0.1° |
C05 | C04 | H6 | H7 | 116.2° | 120.0° |
C04 | C05 | H8 | H9 | 120.0° | 120.0° |
C04 | C05 | H8 | H10 | 120.0° | 120.0° |
C04 | C05 | H9 | H10 | 120.0° | 120.0° |
N03 | C02 | C18 | C19 | 26.5° | 0.3° |
N03 | C02 | O01 | C18 | 177.1° | 180.0° |
N03 | C02 | C18 | C27 | 151.4° | 180.0° |
C02 | N03 | C04 | H6 | 112.0° | 60.0° |
C02 | N03 | C04 | H7 | 5.6° | 60.0° |
C20 | C19 | C18 | H11 | 180.0° | 180.0° |
C20 | C19 | C18 | C02 | 178.9° | 179.7° |
C19 | C20 | C21 | H1 | 180.0° | 179.7° |
C20 | C19 | C18 | C27 | 1.0° | 0.1° |
C19 | C20 | C21 | C22 | 179.8° | 179.7° |
C19 | C20 | C21 | C23 | 0.1° | 0.3° |
C19 | C18 | C02 | O01 | 156.4° | 179.8° |
C19 | C18 | C02 | C27 | 177.9° | 179.8° |
C18 | C19 | C20 | C21 | 0.7° | 0.0° |
C19 | C18 | C27 | C23 | 0.9° | 0.2° |
C18 | C19 | C20 | H1 | 179.3° | 179.7° |
C19 | C18 | C27 | H12 | 179.1° | 179.7° |
O01 | C02 | C18 | C27 | 25.7° | 0.0° |
O01 | C02 | N03 | H5 | 178.5° | 180.0° |
C02 | C18 | C27 | C23 | 178.8° | 180.0° |
C18 | C02 | N03 | H5 | 1.4° | 0.0° |
C02 | C18 | C19 | H11 | 1.1° | 0.3° |
C02 | C18 | C27 | H12 | 1.2° | 0.1° |
C20 | C21 | C22 | C23 | 179.9° | 180.0° |
C20 | C21 | C23 | C27 | 0.0° | 0.6° |
C20 | C21 | C23 | N24 | 179.9° | 180.0° |
C20 | C21 | C22 | H2 | 90.0° | 95.8° |
C20 | C21 | C22 | H3 | 150.0° | 144.2° |
C20 | C21 | C22 | H4 | 30.0° | 24.3° |
C21 | C20 | C19 | H11 | 179.3° | 180.0° |
C18 | C27 | C23 | C21 | 0.4° | 0.5° |
C18 | C27 | C23 | H12 | 180.0° | 179.9° |
C18 | C27 | C23 | N24 | 179.7° | 180.0° |
C27 | C18 | C19 | H11 | 179.0° | 180.0° |
C22 | C21 | C23 | C27 | 179.9° | 179.5° |
C22 | C21 | C23 | N24 | 0.0° | 0.0° |
C22 | C21 | C20 | H1 | 0.2° | 0.0° |
C21 | C22 | H2 | H3 | 120.0° | 119.9° |
C21 | C22 | H2 | H4 | 120.0° | 120.0° |
C21 | C22 | H3 | H4 | 120.0° | 120.0° |
C21 | C23 | C27 | N24 | 179.9° | 179.5° |
C21 | C23 | N24 | O25 | 135.3° | 36.3° |
C21 | C23 | N24 | O26 | 46.2° | 143.7° |
C23 | C21 | C20 | H1 | 179.8° | 180.0° |
C23 | C21 | C22 | H2 | 89.9° | 84.3° |
C23 | C21 | C22 | H3 | 30.0° | 35.7° |
C23 | C21 | C22 | H4 | 150.0° | 155.7° |
C21 | C23 | C27 | H12 | 179.6° | 179.4° |
C27 | C23 | N24 | O25 | 44.8° | 143.2° |
C27 | C23 | N24 | O26 | 133.7° | 36.8° |
C23 | N24 | O25 | O26 | 178.6° | 180.0° |
N24 | C23 | C27 | H12 | 0.3° | 0.1° |
H1 | C20 | C19 | H11 | 0.7° | 0.3° |
H2 | C22 | H3 | H4 | 120.0° | 120.1° |
H5 | N03 | C04 | H6 | 68.0° | 120.0° |
H5 | N03 | C04 | H7 | 174.4° | 120.0° |
H6 | C04 | C05 | H8 | 58.8° | 60.0° |
H6 | C04 | C05 | H9 | 178.8° | 60.0° |
H6 | C04 | C05 | H10 | 61.2° | NaN° |
H7 | C04 | C05 | H8 | 58.8° | 180.0° |
H7 | C04 | C05 | H9 | 61.2° | 60.0° |
H7 | C04 | C05 | H10 | 178.8° | 60.0° |
H8 | C05 | H9 | H10 | 120.0° | 120.0° |