JII
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL01 | C02 | sing | 1.74Å | 1.78Å | |
C02 | N21 | doub | 1.32Å | 1.46Å | Aromatic |
C02 | N03 | sing | 1.32Å | 1.44Å | Aromatic |
N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
C04 | N05 | sing | 1.38Å | 1.45Å | |
C04 | C07 | sing | 1.41Å | 1.54Å | Aromatic |
N05 | C06 | sing | 1.47Å | 1.45Å | |
C07 | N20 | sing | 1.35Å | 1.34Å | Aromatic |
C07 | C08 | doub | 1.40Å | 1.36Å | Aromatic |
C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
C08 | N21 | sing | 1.33Å | 1.50Å | Aromatic |
N09 | C10 | sing | 1.47Å | 1.45Å | |
N09 | C19 | sing | 1.36Å | 1.34Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C11 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.52Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.40Å | |
C15 | C18 | sing | 1.39Å | 1.53Å | Aromatic |
O16 | C17 | sing | 1.43Å | 1.40Å | |
C19 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C17 | H173 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
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 | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | 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 | N21 | 119.1° | 118.8° |
CL01 | C02 | N03 | 120.6° | 118.8° |
N21 | C02 | N03 | 120.3° | 122.4° |
C02 | N21 | C08 | 119.2° | 120.6° |
C02 | N03 | C04 | 120.5° | 121.1° |
N03 | C04 | N05 | 122.6° | 120.7° |
N03 | C04 | C07 | 119.1° | 118.5° |
N05 | C04 | C07 | 118.3° | 120.7° |
C04 | N05 | C06 | 123.0° | 120.0° |
C04 | N05 | H051 | 106.0° | 120.0° |
C04 | C07 | N20 | 130.7° | 134.7° |
C04 | C07 | C08 | 120.7° | 118.1° |
N05 | C06 | H062 | 109.5° | 109.5° |
N05 | C06 | H063 | 109.5° | 109.4° |
N05 | C06 | H061 | 109.5° | 109.4° |
C06 | N05 | H051 | 106.0° | 120.0° |
N20 | C07 | C08 | 108.6° | 107.2° |
C07 | N20 | C19 | 106.8° | 109.4° |
C07 | C08 | N09 | 108.0° | 106.0° |
C07 | C08 | N21 | 120.2° | 119.1° |
N09 | C08 | N21 | 131.8° | 134.9° |
C08 | N09 | C10 | 126.9° | 126.3° |
C08 | N09 | C19 | 107.1° | 107.5° |
C10 | N09 | C19 | 126.0° | 126.2° |
N09 | C10 | C11 | 110.4° | 109.5° |
N09 | C10 | H102 | 109.3° | 109.4° |
N09 | C10 | H101 | 109.3° | 109.5° |
N09 | C19 | N20 | 109.4° | 110.0° |
N09 | C19 | H191 | 125.3° | 125.0° |
C10 | C11 | C18 | 120.3° | 120.0° |
C10 | C11 | C12 | 119.5° | 120.0° |
C11 | C10 | H102 | 109.3° | 109.4° |
C11 | C10 | H101 | 109.3° | 109.5° |
C18 | C11 | C12 | 120.2° | 120.0° |
C11 | C18 | C15 | 120.0° | 119.9° |
C11 | C18 | H181 | 120.0° | 120.1° |
C11 | C12 | C13 | 119.3° | 120.2° |
C11 | C12 | H121 | 120.4° | 119.9° |
C12 | C13 | C14 | 121.1° | 120.0° |
C12 | C13 | H131 | 119.5° | 120.1° |
C13 | C12 | H121 | 120.3° | 119.9° |
C13 | C14 | C15 | 119.4° | 119.9° |
C14 | C13 | H131 | 119.5° | 119.9° |
C13 | C14 | H141 | 120.3° | 120.1° |
C14 | C15 | O16 | 119.2° | 120.0° |
C14 | C15 | C18 | 120.1° | 119.9° |
C15 | C14 | H141 | 120.3° | 120.0° |
O16 | C15 | C18 | 120.7° | 120.1° |
C15 | O16 | C17 | 114.9° | 117.0° |
C15 | C18 | H181 | 120.0° | 120.0° |
O16 | C17 | H173 | 109.5° | 109.4° |
O16 | C17 | H171 | 109.4° | 109.5° |
O16 | C17 | H172 | 109.4° | 109.5° |
N20 | C19 | H191 | 125.3° | 125.0° |
H102 | C10 | H101 | 109.5° | 109.5° |
H173 | C17 | H171 | 109.5° | 109.4° |
H173 | C17 | H172 | 109.5° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.4° |
H062 | C06 | H063 | 109.5° | 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 | N21 | N03 | 179.8° | 179.8° |
CL01 | C02 | N03 | C04 | 179.9° | 179.8° |
CL01 | C02 | N21 | C08 | 179.9° | 179.8° |
N21 | C02 | N03 | C04 | 0.1° | 0.0° |
C02 | N21 | C08 | C07 | 0.0° | 0.1° |
C02 | N21 | C08 | N09 | 179.7° | 180.0° |
C02 | N03 | C04 | N05 | 179.7° | 180.0° |
C02 | N03 | C04 | C07 | 0.1° | 0.1° |
N03 | C02 | N21 | C08 | 0.0° | 0.0° |
N03 | C04 | N05 | C07 | 179.6° | 179.9° |
N03 | C04 | N05 | C06 | 0.5° | 0.0° |
N03 | C04 | C07 | N20 | 179.8° | 180.0° |
N03 | C04 | C07 | C08 | 0.1° | 0.1° |
N03 | C04 | N05 | H051 | 122.3° | 179.9° |
C04 | N05 | C06 | H051 | 121.9° | 179.9° |
N05 | C04 | C07 | N20 | 0.6° | 0.1° |
N05 | C04 | C07 | C08 | 179.7° | 180.0° |
C04 | N05 | C06 | H062 | 180.0° | 180.0° |
C04 | N05 | C06 | H063 | 60.0° | 60.0° |
C04 | N05 | C06 | H061 | 60.0° | 60.0° |
C07 | C04 | N05 | C06 | 179.0° | 180.0° |
C04 | C07 | N20 | C08 | 179.8° | 179.9° |
C04 | C07 | C08 | N09 | 179.8° | 180.0° |
C04 | C07 | C08 | N21 | 0.0° | 0.1° |
C04 | C07 | N20 | C19 | 179.8° | 180.0° |
C07 | C04 | N05 | H051 | 57.2° | 0.0° |
N05 | C06 | H062 | H063 | 120.0° | 119.9° |
N05 | C06 | H062 | H061 | 120.0° | 120.0° |
N05 | C06 | H063 | H061 | 120.0° | 119.9° |
N20 | C07 | C08 | N09 | 0.4° | 0.1° |
N20 | C07 | C08 | N21 | 179.8° | 180.0° |
C07 | N20 | C19 | N09 | 0.3° | 0.1° |
C07 | N20 | C19 | H191 | 179.6° | 180.0° |
C07 | C08 | N09 | N21 | 179.8° | 179.9° |
C07 | C08 | N09 | C10 | 179.9° | 180.0° |
C07 | C08 | N09 | C19 | 0.2° | 0.0° |
C08 | C07 | N20 | C19 | 0.5° | 0.1° |
C08 | N09 | C10 | C19 | 179.7° | 180.0° |
C08 | N09 | C10 | C11 | 78.6° | 85.0° |
C08 | N09 | C19 | N20 | 0.1° | 0.0° |
C08 | N09 | C10 | H102 | 41.5° | 35.0° |
C08 | N09 | C10 | H101 | 161.2° | 155.0° |
C08 | N09 | C19 | H191 | 179.9° | 180.0° |
N21 | C08 | N09 | C10 | 0.3° | 0.0° |
N21 | C08 | N09 | C19 | 179.9° | 179.9° |
N09 | C10 | C11 | H102 | 120.1° | 120.0° |
N09 | C10 | C11 | H101 | 120.1° | 120.0° |
N09 | C10 | C11 | C18 | 103.8° | 90.0° |
N09 | C10 | C11 | C12 | 76.6° | 89.1° |
C10 | N09 | C19 | N20 | 179.6° | 180.0° |
N09 | C10 | H102 | H101 | 119.6° | 120.0° |
C10 | N09 | C19 | H191 | 0.4° | 0.0° |
C19 | N09 | C10 | C11 | 101.7° | 95.1° |
N09 | C19 | N20 | H191 | 180.0° | 180.0° |
C19 | N09 | C10 | H102 | 138.2° | 145.0° |
C19 | N09 | C10 | H101 | 18.4° | 25.0° |
C10 | C11 | C18 | C12 | 179.6° | 179.1° |
C10 | C11 | C12 | C13 | 179.5° | 179.7° |
C10 | C11 | C18 | C15 | 179.9° | 180.0° |
C11 | C10 | H102 | H101 | 119.6° | 120.0° |
C10 | C11 | C12 | H121 | 0.5° | 0.3° |
C10 | C11 | C18 | H181 | 0.1° | 0.6° |
C18 | C11 | C12 | C13 | 0.1° | 0.6° |
C11 | C18 | C15 | C14 | 0.3° | 0.6° |
C11 | C18 | C15 | O16 | 180.0° | 179.4° |
C11 | C18 | C15 | H181 | 180.0° | 179.4° |
C18 | C11 | C10 | H102 | 136.0° | 150.0° |
C18 | C11 | C10 | H101 | 16.3° | 30.0° |
C18 | C11 | C12 | H121 | 179.9° | 179.4° |
C11 | C12 | C13 | H121 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.5° | 0.0° |
C12 | C11 | C18 | C15 | 0.3° | 0.9° |
C12 | C11 | C10 | H102 | 43.6° | 30.9° |
C12 | C11 | C10 | H101 | 163.3° | 150.8° |
C11 | C12 | C13 | H131 | 179.5° | 179.7° |
C12 | C11 | C18 | H181 | 179.7° | 179.7° |
C12 | C13 | C14 | H131 | 180.0° | 179.7° |
C12 | C13 | C14 | C15 | 0.4° | 0.2° |
C12 | C13 | C14 | H141 | 179.6° | 179.7° |
C13 | C14 | C15 | H141 | 180.0° | 180.0° |
C13 | C14 | C15 | O16 | 179.7° | 180.0° |
C13 | C14 | C15 | C18 | 0.0° | 0.0° |
C14 | C13 | C12 | H121 | 179.5° | 180.0° |
C14 | C15 | O16 | C18 | 179.7° | 180.0° |
C14 | C15 | O16 | C17 | 149.5° | 0.0° |
C15 | C14 | C13 | H131 | 179.5° | 180.0° |
C14 | C15 | C18 | H181 | 179.7° | 180.0° |
C15 | O16 | C17 | H173 | 180.0° | 59.9° |
C15 | O16 | C17 | H171 | 60.0° | 60.0° |
C15 | O16 | C17 | H172 | 60.0° | 180.0° |
O16 | C15 | C14 | H141 | 0.3° | 0.0° |
O16 | C15 | C18 | H181 | 0.0° | 0.0° |
C18 | C15 | O16 | C17 | 30.2° | 180.0° |
C18 | C15 | C14 | H141 | 180.0° | 180.0° |
O16 | C17 | H173 | H171 | 120.0° | 120.0° |
O16 | C17 | H173 | H172 | 120.0° | 120.1° |
O16 | C17 | H171 | H172 | 119.9° | 120.0° |
H131 | C13 | C12 | H121 | 0.5° | 0.3° |
H131 | C13 | C14 | H141 | 0.5° | 0.0° |
H173 | C17 | H171 | H172 | 120.0° | 120.0° |
H062 | C06 | H063 | H061 | 120.0° | 120.1° |
H062 | C06 | N05 | H051 | 58.2° | 0.0° |
H063 | C06 | N05 | H051 | 178.2° | 120.0° |
H061 | C06 | N05 | H051 | 61.8° | 120.0° |