CJF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C09 | sing | 1.53Å | 1.53Å | |
C10 | C08 | sing | 1.53Å | 1.53Å | |
C09 | C08 | sing | 1.53Å | 1.54Å | |
C08 | N07 | sing | 1.46Å | 1.48Å | |
N07 | C06 | sing | 1.39Å | 1.47Å | |
C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
C06 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
C14 | C13 | sing | 1.53Å | 1.54Å | |
C14 | O15 | sing | 1.43Å | 1.39Å | |
C13 | N12 | sing | 1.47Å | 1.47Å | |
N11 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
C04 | N12 | sing | 1.39Å | 1.47Å | |
C04 | N03 | doub | 1.33Å | 1.33Å | Aromatic |
N12 | C17 | sing | 1.47Å | 1.47Å | |
O15 | C16 | sing | 1.43Å | 1.40Å | |
C02 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.45Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N01 | H2 | sing | 0.97Å | 1.00Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
N07 | H4 | sing | 0.97Å | 1.00Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C10 | C08 | 60.4° | 60.0° |
C10 | C09 | C08 | 59.9° | 60.0° |
C10 | C09 | H6 | 120.0° | 117.5° |
C10 | C09 | H7 | 120.0° | 117.5° |
C09 | C10 | H8 | 119.9° | 117.5° |
C09 | C10 | H9 | 119.9° | 117.5° |
C10 | C08 | C09 | 59.7° | 60.0° |
C10 | C08 | N07 | 113.7° | 117.5° |
C10 | C08 | H5 | 116.8° | 117.5° |
C08 | C10 | H8 | 119.9° | 117.6° |
C08 | C10 | H9 | 119.9° | 117.5° |
C09 | C08 | N07 | 119.2° | 117.5° |
C09 | C08 | H5 | 116.6° | 117.5° |
C08 | C09 | H6 | 120.0° | 117.5° |
C08 | C09 | H7 | 120.0° | 117.6° |
C08 | N07 | C06 | 121.9° | 120.1° |
C08 | N07 | H4 | 106.3° | 120.0° |
N07 | C08 | H5 | 117.7° | 115.5° |
N07 | C06 | C05 | 120.5° | 120.4° |
N07 | C06 | N11 | 120.5° | 120.5° |
C06 | N07 | H4 | 106.3° | 119.9° |
C06 | C05 | C04 | 117.6° | 118.4° |
C05 | C06 | N11 | 119.0° | 119.1° |
C06 | C05 | H3 | 121.2° | 120.8° |
C05 | C04 | N12 | 120.3° | 120.4° |
C05 | C04 | N03 | 120.8° | 119.1° |
C04 | C05 | H3 | 121.2° | 120.8° |
C06 | N11 | C02 | 120.7° | 120.8° |
C13 | C14 | O15 | 114.8° | 109.2° |
C14 | C13 | N12 | 113.7° | 109.3° |
C14 | C13 | H10 | 108.4° | 109.5° |
C14 | C13 | H11 | 108.4° | 109.5° |
C13 | C14 | H12 | 108.1° | 109.5° |
C13 | C14 | H13 | 108.1° | 109.5° |
C14 | O15 | C16 | 113.3° | 113.7° |
O15 | C14 | H12 | 108.1° | 109.5° |
O15 | C14 | H13 | 108.1° | 109.5° |
C13 | N12 | C04 | 121.4° | 111.0° |
C13 | N12 | C17 | 108.9° | 110.8° |
N12 | C13 | H10 | 108.4° | 109.5° |
N12 | C13 | H11 | 108.4° | 109.5° |
N11 | C02 | N03 | 122.6° | 121.7° |
N11 | C02 | N01 | 120.3° | 119.1° |
N12 | C04 | N03 | 118.9° | 120.5° |
C04 | N12 | C17 | 120.4° | 111.0° |
C04 | N03 | C02 | 119.3° | 120.9° |
N12 | C17 | C16 | 110.3° | 109.3° |
N12 | C17 | H16 | 109.3° | 109.5° |
N12 | C17 | H17 | 109.2° | 109.5° |
O15 | C16 | C17 | 109.8° | 109.3° |
O15 | C16 | H14 | 109.4° | 109.5° |
O15 | C16 | H15 | 109.4° | 109.5° |
N03 | C02 | N01 | 117.1° | 119.2° |
C02 | N01 | H1 | 109.5° | 120.0° |
C02 | N01 | H2 | 109.5° | 120.0° |
C17 | C16 | H14 | 109.4° | 109.5° |
C17 | C16 | H15 | 109.4° | 109.5° |
C16 | C17 | H16 | 109.2° | 109.5° |
C16 | C17 | H17 | 109.3° | 109.5° |
H1 | N01 | H2 | 109.5° | 120.0° |
H6 | C09 | H7 | 109.5° | 115.5° |
H8 | C10 | H9 | 109.5° | 115.5° |
H10 | C13 | H11 | 109.5° | 109.5° |
H12 | C14 | H13 | 109.5° | 109.6° |
H14 | C16 | H15 | 109.5° | 109.6° |
H16 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C10 | C08 | H8 | 109.6° | 107.5° |
C09 | C10 | C08 | H9 | 109.6° | 107.4° |
C10 | C09 | C08 | H6 | 109.4° | 107.5° |
C10 | C09 | C08 | H7 | 109.4° | 107.5° |
C09 | C10 | C08 | N07 | 111.1° | 107.5° |
C09 | C10 | C08 | H5 | 106.7° | 107.5° |
C10 | C09 | H6 | H7 | 144.8° | 145.6° |
C09 | C10 | H8 | H9 | 144.5° | 145.7° |
C10 | C08 | N07 | H5 | 141.9° | 145.6° |
C10 | C08 | N07 | C06 | 146.6° | 136.3° |
C10 | C08 | N07 | H4 | 24.9° | 43.8° |
C08 | C10 | H8 | H9 | 144.5° | 145.7° |
C09 | C08 | N07 | H5 | 150.8° | 145.7° |
C09 | C08 | N07 | C06 | 79.2° | 155.0° |
C09 | C08 | N07 | H4 | 42.5° | 24.9° |
C08 | C09 | H6 | H7 | 144.8° | 145.7° |
C08 | N07 | C06 | H4 | 121.7° | 179.9° |
C08 | N07 | C06 | C05 | 11.4° | 0.1° |
C08 | N07 | C06 | N11 | 168.3° | 179.7° |
N07 | C08 | C09 | H6 | 148.5° | 0.0° |
N07 | C08 | C09 | H7 | 7.4° | 145.0° |
N07 | C08 | C10 | H8 | 1.5° | 145.0° |
N07 | C08 | C10 | H9 | 139.3° | 0.1° |
N07 | C06 | C05 | N11 | 179.6° | 179.7° |
N07 | C06 | C05 | C04 | 179.4° | 179.9° |
N07 | C06 | N11 | C02 | 178.6° | 179.8° |
N07 | C06 | C05 | H3 | 0.5° | 0.3° |
C06 | N07 | C08 | H5 | 71.5° | 9.3° |
C06 | C05 | C04 | H3 | 180.0° | 179.7° |
C05 | C06 | N11 | C02 | 1.8° | 0.5° |
C06 | C05 | C04 | N12 | 179.3° | 180.0° |
C06 | C05 | C04 | N03 | 0.1° | 0.0° |
C05 | C06 | N07 | H4 | 110.4° | 180.0° |
C04 | C05 | C06 | N11 | 0.9° | 0.3° |
C05 | C04 | N12 | C13 | 8.8° | 56.4° |
C05 | C04 | N12 | N03 | 179.4° | 179.9° |
C05 | C04 | N12 | C17 | 151.8° | 179.9° |
C05 | C04 | N03 | C02 | 0.3° | 0.1° |
C06 | N11 | C02 | N03 | 1.6° | 0.5° |
C06 | N11 | C02 | N01 | 179.1° | 179.7° |
N11 | C06 | C05 | H3 | 179.1° | 180.0° |
N11 | C06 | N07 | H4 | 70.0° | 0.3° |
C13 | C14 | O15 | H12 | 120.8° | 119.9° |
C13 | C14 | O15 | H13 | 120.8° | 119.9° |
C14 | C13 | N12 | H10 | 120.6° | 119.9° |
C14 | C13 | N12 | H11 | 120.6° | 119.9° |
C14 | C13 | N12 | C04 | 166.1° | 177.6° |
C14 | C13 | N12 | C17 | 47.2° | 58.6° |
C13 | C14 | O15 | C16 | 48.5° | 58.7° |
C14 | C13 | H10 | H11 | 118.1° | 120.1° |
C13 | C14 | H12 | H13 | 117.6° | 120.1° |
O15 | C14 | C13 | N12 | 43.2° | 56.9° |
C14 | O15 | C16 | C17 | 57.8° | 58.7° |
O15 | C14 | C13 | H10 | 163.8° | 63.1° |
O15 | C14 | C13 | H11 | 77.4° | 176.8° |
O15 | C14 | H12 | H13 | 117.5° | 120.1° |
C14 | O15 | C16 | H14 | 177.9° | 178.6° |
C14 | O15 | C16 | H15 | 62.2° | 61.3° |
C13 | N12 | C04 | C17 | 143.0° | 123.7° |
C13 | N12 | C04 | N03 | 170.6° | 123.6° |
C13 | N12 | C17 | C16 | 57.1° | 58.6° |
N12 | C13 | H10 | H11 | 118.1° | 120.1° |
N12 | C13 | C14 | H12 | 164.0° | 176.8° |
N12 | C13 | C14 | H13 | 77.6° | 63.0° |
C13 | N12 | C17 | H16 | 177.2° | 178.6° |
C13 | N12 | C17 | H17 | 63.0° | 61.3° |
N11 | C02 | N03 | C04 | 0.5° | 0.2° |
N11 | C02 | N03 | N01 | 179.3° | 179.8° |
N11 | C02 | N01 | H1 | 0.0° | 179.8° |
N11 | C02 | N01 | H2 | 120.0° | 0.5° |
N12 | C04 | N03 | C02 | 179.1° | 180.0° |
C04 | N12 | C17 | C16 | 155.8° | 177.6° |
N12 | C04 | C05 | H3 | 0.7° | 0.2° |
C04 | N12 | C13 | H10 | 45.5° | 62.5° |
C04 | N12 | C13 | H11 | 73.3° | 57.7° |
C04 | N12 | C17 | H16 | 35.7° | 57.6° |
C04 | N12 | C17 | H17 | 84.1° | 62.5° |
N03 | C04 | N12 | C17 | 27.7° | 0.0° |
C04 | N03 | C02 | N01 | 179.8° | 180.0° |
N03 | C04 | C05 | H3 | 179.9° | 179.7° |
N12 | C17 | C16 | O15 | 63.4° | 56.8° |
N12 | C17 | C16 | H16 | 120.1° | 120.0° |
N12 | C17 | C16 | H17 | 120.1° | 119.9° |
C17 | N12 | C13 | H10 | 167.8° | 61.3° |
C17 | N12 | C13 | H11 | 73.5° | 178.6° |
N12 | C17 | C16 | H14 | 176.6° | 176.7° |
N12 | C17 | C16 | H15 | 56.7° | 63.1° |
N12 | C17 | H16 | H17 | 119.6° | 120.1° |
O15 | C16 | C17 | H14 | 120.1° | 119.9° |
O15 | C16 | C17 | H15 | 120.1° | 120.0° |
C16 | O15 | C14 | H12 | 169.3° | 178.6° |
C16 | O15 | C14 | H13 | 72.3° | 61.2° |
O15 | C16 | H14 | H15 | 119.9° | 120.1° |
O15 | C16 | C17 | H16 | 176.5° | 176.8° |
O15 | C16 | C17 | H17 | 56.8° | 63.1° |
N03 | C02 | N01 | H1 | 179.3° | 0.0° |
N03 | C02 | N01 | H2 | 59.3° | 179.7° |
C02 | N01 | H1 | H2 | 120.0° | 179.7° |
C17 | C16 | H14 | H15 | 119.8° | 120.1° |
C16 | C17 | H16 | H17 | 119.6° | 120.1° |
H4 | N07 | C08 | H5 | 166.8° | 170.6° |
H5 | C08 | C09 | H6 | 2.5° | 145.0° |
H5 | C08 | C09 | H7 | 143.7° | 0.0° |
H5 | C08 | C10 | H8 | 143.8° | 0.1° |
H5 | C08 | C10 | H9 | 2.9° | 145.0° |
H6 | C09 | C10 | H8 | 141.0° | 145.0° |
H6 | C09 | C10 | H9 | 0.2° | 0.0° |
H7 | C09 | C10 | H8 | 0.1° | 0.0° |
H7 | C09 | C10 | H9 | 141.0° | 145.0° |
H10 | C13 | C14 | H12 | 75.4° | 56.8° |
H10 | C13 | C14 | H13 | 43.1° | 177.0° |
H11 | C13 | C14 | H12 | 43.4° | 63.3° |
H11 | C13 | C14 | H13 | 161.8° | 56.9° |
H14 | C16 | C17 | H16 | 56.4° | 63.3° |
H14 | C16 | C17 | H17 | 63.3° | 56.8° |
H15 | C16 | C17 | H16 | 63.4° | 56.9° |
H15 | C16 | C17 | H17 | 176.8° | 177.0° |