IUH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL01 | C02 | sing | 1.74Å | 1.78Å | |
C02 | N19 | doub | 1.32Å | 1.45Å | Aromatic |
C02 | N03 | sing | 1.32Å | 1.44Å | Aromatic |
N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
C04 | N05 | sing | 1.38Å | 1.44Å | |
C04 | C07 | sing | 1.40Å | 1.53Å | Aromatic |
N05 | C06 | sing | 1.46Å | 1.44Å | |
C07 | N18 | sing | 1.36Å | 1.34Å | Aromatic |
C07 | C08 | doub | 1.40Å | 1.35Å | Aromatic |
C08 | N09 | sing | 1.37Å | 1.33Å | Aromatic |
C08 | N19 | sing | 1.33Å | 1.49Å | Aromatic |
N09 | C10 | sing | 1.47Å | 1.45Å | |
N09 | C17 | sing | 1.36Å | 1.34Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C11 | C16 | doub | 1.39Å | 1.49Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.49Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
C13 | N14 | sing | 1.32Å | 1.49Å | Aromatic |
N14 | C15 | doub | 1.32Å | 1.49Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
C17 | N18 | doub | 1.30Å | 1.35Å | Aromatic |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H063 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL01 | C02 | N19 | 117.5° | 118.8° |
CL01 | C02 | N03 | 121.7° | 118.8° |
N19 | C02 | N03 | 120.9° | 122.5° |
C02 | N19 | C08 | 118.8° | 120.6° |
C02 | N03 | C04 | 119.9° | 121.1° |
N03 | C04 | N05 | 120.8° | 120.7° |
N03 | C04 | C07 | 119.2° | 118.5° |
N05 | C04 | C07 | 119.9° | 120.8° |
C04 | N05 | C06 | 118.5° | 120.1° |
C04 | N05 | H051 | 107.2° | 120.0° |
C04 | C07 | N18 | 131.7° | 134.7° |
C04 | C07 | C08 | 120.4° | 118.2° |
N05 | C06 | H062 | 109.5° | 109.5° |
N05 | C06 | H063 | 109.5° | 109.4° |
N05 | C06 | H061 | 109.5° | 109.5° |
C06 | N05 | H051 | 107.2° | 120.0° |
N18 | C07 | C08 | 107.9° | 107.1° |
C07 | N18 | C17 | 107.3° | 109.4° |
C07 | C08 | N09 | 108.8° | 106.0° |
C07 | C08 | N19 | 120.8° | 119.1° |
N09 | C08 | N19 | 130.4° | 134.9° |
C08 | N09 | C10 | 124.7° | 126.3° |
C08 | N09 | C17 | 107.1° | 107.4° |
C10 | N09 | C17 | 128.2° | 126.3° |
N09 | C10 | C11 | 110.7° | 109.5° |
N09 | C10 | H101 | 109.1° | 109.4° |
N09 | C10 | H102 | 109.1° | 109.4° |
N09 | C17 | N18 | 108.9° | 110.0° |
N09 | C17 | H171 | 125.5° | 125.0° |
C10 | C11 | C16 | 120.2° | 120.8° |
C10 | C11 | C12 | 119.5° | 120.8° |
C11 | C10 | H101 | 109.2° | 109.5° |
C11 | C10 | H102 | 109.2° | 109.5° |
C16 | C11 | C12 | 120.3° | 118.4° |
C11 | C16 | C15 | 119.6° | 119.1° |
C11 | C16 | H161 | 120.2° | 120.4° |
C11 | C12 | C13 | 120.0° | 119.1° |
C11 | C12 | H121 | 120.0° | 120.4° |
C12 | C13 | N14 | 119.6° | 120.7° |
C12 | C13 | H131 | 120.2° | 119.6° |
C13 | C12 | H121 | 120.0° | 120.4° |
C13 | N14 | C15 | 120.8° | 121.8° |
N14 | C13 | H131 | 120.2° | 119.7° |
N14 | C15 | C16 | 119.8° | 120.8° |
N14 | C15 | H151 | 120.1° | 119.6° |
C16 | C15 | H151 | 120.1° | 119.6° |
C15 | C16 | H161 | 120.2° | 120.4° |
N18 | C17 | H171 | 125.5° | 125.0° |
H101 | C10 | H102 | 109.5° | 109.5° |
H062 | C06 | H063 | 109.4° | 109.5° |
H062 | C06 | H061 | 109.5° | 109.5° |
H063 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL01 | C02 | N19 | N03 | 179.9° | 180.0° |
CL01 | C02 | N03 | C04 | 179.6° | 179.9° |
CL01 | C02 | N19 | C08 | 179.9° | 180.0° |
N19 | C02 | N03 | C04 | 0.5° | 0.1° |
C02 | N19 | C08 | C07 | 0.2° | 0.0° |
C02 | N19 | C08 | N09 | 179.8° | 180.0° |
C02 | N03 | C04 | N05 | 179.9° | 179.6° |
C02 | N03 | C04 | C07 | 0.7° | 0.1° |
N03 | C02 | N19 | C08 | 0.3° | 0.0° |
N03 | C04 | N05 | C07 | 179.4° | 179.4° |
N03 | C04 | N05 | C06 | 5.0° | 0.5° |
N03 | C04 | C07 | N18 | 179.9° | 179.5° |
N03 | C04 | C07 | C08 | 0.7° | 0.1° |
N03 | C04 | N05 | H051 | 116.3° | 179.5° |
C04 | N05 | C06 | H051 | 121.3° | 180.0° |
N05 | C04 | C07 | N18 | 0.5° | 0.0° |
N05 | C04 | C07 | C08 | 179.9° | 179.5° |
C04 | N05 | C06 | H062 | 180.0° | 60.0° |
C04 | N05 | C06 | H063 | 60.0° | 60.0° |
C04 | N05 | C06 | H061 | 60.0° | 180.0° |
C07 | C04 | N05 | C06 | 174.4° | 180.0° |
C04 | C07 | N18 | C08 | 179.5° | 179.6° |
C04 | C07 | C08 | N09 | 179.6° | 179.9° |
C04 | C07 | C08 | N19 | 0.5° | 0.1° |
C04 | C07 | N18 | C17 | 179.6° | 180.0° |
C07 | C04 | N05 | H051 | 64.4° | 0.0° |
N05 | C06 | H062 | H063 | 120.0° | 119.9° |
N05 | C06 | H062 | H061 | 120.0° | 120.0° |
N05 | C06 | H063 | H061 | 120.0° | 120.0° |
N18 | C07 | C08 | N09 | 0.1° | 0.4° |
N18 | C07 | C08 | N19 | 180.0° | 179.6° |
C07 | N18 | C17 | N09 | 0.1° | 0.3° |
C07 | N18 | C17 | H171 | 179.9° | 180.0° |
C07 | C08 | N09 | N19 | 179.9° | 180.0° |
C07 | C08 | N09 | C10 | 179.7° | 179.7° |
C07 | C08 | N09 | C17 | 0.0° | 0.2° |
C08 | C07 | N18 | C17 | 0.1° | 0.4° |
C08 | N09 | C10 | C17 | 179.6° | 179.9° |
C08 | N09 | C10 | C11 | 98.5° | 84.9° |
C08 | N09 | C17 | N18 | 0.1° | 0.1° |
C08 | N09 | C10 | H101 | 21.7° | 35.1° |
C08 | N09 | C10 | H102 | 141.3° | 155.1° |
C08 | N09 | C17 | H171 | 179.9° | 179.7° |
N19 | C08 | N09 | C10 | 0.2° | 0.3° |
N19 | C08 | N09 | C17 | 179.9° | 179.8° |
N09 | C10 | C11 | H101 | 120.2° | 120.0° |
N09 | C10 | C11 | H102 | 120.2° | 119.9° |
N09 | C10 | C11 | C16 | 140.7° | 90.0° |
N09 | C10 | C11 | C12 | 38.9° | 89.3° |
C10 | N09 | C17 | N18 | 179.8° | 180.0° |
N09 | C10 | H101 | H102 | 119.4° | 119.9° |
C10 | N09 | C17 | H171 | 0.3° | 0.4° |
C17 | N09 | C10 | C11 | 81.9° | 94.9° |
N09 | C17 | N18 | H171 | 180.0° | 179.7° |
C17 | N09 | C10 | H101 | 157.9° | 145.0° |
C17 | N09 | C10 | H102 | 38.3° | 25.1° |
C10 | C11 | C16 | C12 | 179.6° | 179.3° |
C10 | C11 | C12 | C13 | 179.9° | 179.7° |
C10 | C11 | C16 | C15 | 180.0° | 180.0° |
C11 | C10 | H101 | H102 | 119.4° | 120.1° |
C10 | C11 | C12 | H121 | 0.1° | 0.2° |
C10 | C11 | C16 | H161 | 0.0° | 0.1° |
C16 | C11 | C12 | C13 | 0.3° | 0.5° |
C11 | C16 | C15 | N14 | 0.3° | 0.5° |
C11 | C16 | C15 | H161 | 180.0° | 179.9° |
C16 | C11 | C10 | H101 | 99.1° | 150.0° |
C16 | C11 | C10 | H102 | 20.5° | 29.9° |
C11 | C16 | C15 | H151 | 179.7° | 180.0° |
C16 | C11 | C12 | H121 | 179.8° | 179.5° |
C11 | C12 | C13 | H121 | 180.0° | 179.9° |
C11 | C12 | C13 | N14 | 0.2° | 0.1° |
C12 | C11 | C16 | C15 | 0.4° | 0.8° |
C12 | C11 | C10 | H101 | 81.3° | 30.7° |
C12 | C11 | C10 | H102 | 159.1° | 150.8° |
C11 | C12 | C13 | H131 | 179.8° | 179.7° |
C12 | C11 | C16 | H161 | 179.7° | 179.3° |
C12 | C13 | N14 | H131 | 180.0° | 179.6° |
C12 | C13 | N14 | C15 | 0.2° | 0.3° |
C13 | N14 | C15 | C16 | 0.2° | 0.0° |
C13 | N14 | C15 | H151 | 179.8° | 179.5° |
N14 | C13 | C12 | H121 | 179.9° | 180.0° |
N14 | C15 | C16 | H151 | 180.0° | 179.5° |
C15 | N14 | C13 | H131 | 179.8° | 180.0° |
N14 | C15 | C16 | H161 | 179.7° | 179.6° |
H131 | C13 | C12 | H121 | 0.1° | 0.4° |
H151 | C15 | C16 | H161 | 0.3° | 0.1° |
H062 | C06 | H063 | H061 | 120.0° | 120.0° |
H062 | C06 | N05 | H051 | 58.8° | 120.0° |
H063 | C06 | N05 | H051 | 178.7° | 120.0° |
H061 | C06 | N05 | H051 | 61.3° | 0.0° |