CJL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C10 | sing | 1.53Å | 1.53Å | |
C09 | C08 | sing | 1.53Å | 1.53Å | |
C10 | C08 | sing | 1.53Å | 1.53Å | |
C08 | N07 | sing | 1.47Å | 1.46Å | |
O20 | C21 | sing | 1.45Å | 1.47Å | |
O20 | C19 | sing | 1.44Å | 1.47Å | |
C21 | C18 | sing | 1.54Å | 1.47Å | |
N07 | C06 | sing | 1.39Å | 1.46Å | |
C19 | C18 | sing | 1.54Å | 1.47Å | |
C18 | N15 | sing | 1.47Å | 1.30Å | |
C14 | N15 | sing | 1.47Å | 1.39Å | |
C14 | C13 | sing | 1.53Å | 1.54Å | |
C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
C06 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
N15 | C16 | sing | 1.47Å | 1.39Å | |
C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C13 | N12 | sing | 1.47Å | 1.45Å | |
N11 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.54Å | |
C04 | N12 | sing | 1.39Å | 1.48Å | |
C04 | N03 | doub | 1.33Å | 1.33Å | Aromatic |
N12 | C17 | sing | 1.47Å | 1.46Å | |
C02 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.46Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C05 | H16 | sing | 1.08Å | 1.08Å | |
C08 | H17 | sing | 1.09Å | 1.10Å | |
C09 | H18 | sing | 1.09Å | 1.10Å | |
C09 | H19 | sing | 1.09Å | 1.10Å | |
N01 | H20 | sing | 0.97Å | 1.00Å | |
N01 | H21 | sing | 0.97Å | 1.00Å | |
N07 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C09 | C08 | 59.8° | 60.0° |
C09 | C10 | C08 | 60.0° | 60.0° |
C09 | C10 | H1 | 120.0° | 117.5° |
C09 | C10 | H2 | 120.0° | 117.6° |
C10 | C09 | H18 | 120.0° | 117.5° |
C10 | C09 | H19 | 120.1° | 117.5° |
C09 | C08 | C10 | 60.2° | 60.0° |
C09 | C08 | N07 | 112.9° | 117.5° |
C09 | C08 | H17 | 117.0° | 117.6° |
C08 | C09 | H18 | 120.0° | 117.5° |
C08 | C09 | H19 | 120.1° | 117.5° |
C10 | C08 | N07 | 117.9° | 117.5° |
C08 | C10 | H1 | 120.0° | 117.5° |
C08 | C10 | H2 | 120.0° | 117.5° |
C10 | C08 | H17 | 117.0° | 117.5° |
C08 | N07 | C06 | 122.3° | 120.0° |
N07 | C08 | H17 | 118.4° | 115.5° |
C08 | N07 | H22 | 106.2° | 120.0° |
C21 | O20 | C19 | 90.3° | 93.4° |
O20 | C21 | C18 | 89.6° | 85.4° |
O20 | C21 | H14 | 114.2° | 113.8° |
O20 | C21 | H15 | 114.2° | 114.1° |
O20 | C19 | C18 | 89.7° | 85.6° |
O20 | C19 | H12 | 114.2° | 113.8° |
O20 | C19 | H13 | 114.1° | 114.0° |
C21 | C18 | C19 | 90.3° | 86.0° |
C21 | C18 | N15 | 104.0° | 113.8° |
C21 | C18 | H5 | 107.3° | 113.8° |
C18 | C21 | H14 | 114.2° | 113.9° |
C18 | C21 | H15 | 114.2° | 113.8° |
N07 | C06 | C05 | 121.0° | 120.4° |
N07 | C06 | N11 | 119.6° | 120.4° |
C06 | N07 | H22 | 106.1° | 120.0° |
C19 | C18 | N15 | 133.6° | 113.8° |
C19 | C18 | H5 | 107.3° | 113.9° |
C18 | C19 | H12 | 114.1° | 113.9° |
C18 | C19 | H13 | 114.1° | 113.9° |
C18 | N15 | C14 | 107.7° | 111.0° |
C18 | N15 | C16 | 107.4° | 110.9° |
N15 | C18 | H5 | 109.7° | 113.0° |
N15 | C14 | C13 | 114.3° | 109.4° |
C14 | N15 | C16 | 114.1° | 110.9° |
N15 | C14 | H10 | 108.3° | 109.5° |
N15 | C14 | H11 | 108.3° | 109.5° |
C14 | C13 | N12 | 112.3° | 109.4° |
C14 | C13 | H3 | 108.8° | 109.5° |
C14 | C13 | H4 | 108.7° | 109.6° |
C13 | C14 | H10 | 108.2° | 109.5° |
C13 | C14 | H11 | 108.2° | 109.5° |
C05 | C06 | N11 | 119.4° | 119.1° |
C06 | C05 | C04 | 117.1° | 118.4° |
C06 | C05 | H16 | 121.4° | 120.8° |
C06 | N11 | C02 | 121.5° | 120.8° |
N15 | C16 | C17 | 115.0° | 109.4° |
N15 | C16 | H8 | 108.1° | 109.5° |
N15 | C16 | H9 | 108.0° | 109.5° |
C05 | C04 | N12 | 119.5° | 120.4° |
C05 | C04 | N03 | 120.6° | 119.1° |
C04 | C05 | H16 | 121.4° | 120.8° |
C13 | N12 | C04 | 122.6° | 111.0° |
C13 | N12 | C17 | 108.3° | 110.8° |
N12 | C13 | H3 | 108.8° | 109.5° |
N12 | C13 | H4 | 108.8° | 109.4° |
N11 | C02 | N03 | 121.4° | 121.7° |
N11 | C02 | N01 | 119.6° | 119.1° |
C16 | C17 | N12 | 112.9° | 109.3° |
C16 | C17 | H6 | 108.6° | 109.6° |
C16 | C17 | H7 | 108.6° | 109.4° |
C17 | C16 | H8 | 108.0° | 109.4° |
C17 | C16 | H9 | 108.1° | 109.4° |
N12 | C04 | N03 | 119.9° | 120.5° |
C04 | N12 | C17 | 124.8° | 111.0° |
C04 | N03 | C02 | 120.0° | 120.8° |
N12 | C17 | H6 | 108.6° | 109.4° |
N12 | C17 | H7 | 108.6° | 109.5° |
N03 | C02 | N01 | 119.0° | 119.1° |
C02 | N01 | H20 | 109.5° | 120.0° |
C02 | N01 | H21 | 109.5° | 120.0° |
H1 | C10 | H2 | 109.5° | 115.5° |
H3 | C13 | H4 | 109.5° | 109.4° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C16 | H9 | 109.5° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.6° |
H12 | C19 | H13 | 109.5° | 113.0° |
H14 | C21 | H15 | 109.5° | 113.1° |
H18 | C09 | H19 | 109.4° | 115.6° |
H20 | N01 | H21 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C09 | C08 | H18 | 109.4° | 107.5° |
C10 | C09 | C08 | H19 | 109.4° | 107.5° |
C09 | C10 | C08 | H1 | 109.5° | 107.5° |
C09 | C10 | C08 | H2 | 109.5° | 107.6° |
C10 | C09 | C08 | N07 | 110.1° | 107.5° |
C09 | C10 | H1 | H2 | 144.7° | 145.8° |
C10 | C09 | C08 | H17 | 107.2° | 107.5° |
C10 | C09 | H18 | H19 | 144.8° | 145.7° |
C09 | C08 | N07 | H17 | 142.1° | 145.7° |
C09 | C08 | N07 | C06 | 151.7° | 136.4° |
C08 | C09 | H18 | H19 | 144.9° | 145.7° |
C09 | C08 | N07 | H22 | 30.0° | 43.6° |
C10 | C08 | N07 | H17 | 150.7° | 145.6° |
C10 | C08 | N07 | C06 | 84.5° | 155.0° |
C08 | C10 | H1 | H2 | 144.7° | 145.6° |
C10 | C08 | N07 | H22 | 37.2° | 25.0° |
C08 | N07 | C06 | H22 | 121.8° | 180.0° |
C08 | N07 | C06 | C05 | 0.2° | 0.0° |
C08 | N07 | C06 | N11 | 179.8° | 179.3° |
N07 | C08 | C10 | H1 | 148.7° | 0.0° |
N07 | C08 | C10 | H2 | 7.7° | 144.9° |
N07 | C08 | C09 | H18 | 0.7° | 0.0° |
N07 | C08 | C09 | H19 | 140.5° | 145.0° |
O20 | C21 | C18 | H14 | 116.5° | 114.1° |
O20 | C21 | C18 | H15 | 116.5° | 114.3° |
C21 | O20 | C19 | C18 | 0.3° | 24.1° |
O20 | C21 | C18 | N15 | 135.2° | 136.8° |
O20 | C21 | C18 | H5 | 108.6° | 91.9° |
C21 | O20 | C19 | H12 | 116.8° | 138.3° |
C21 | O20 | C19 | H13 | 116.2° | 90.1° |
O20 | C21 | H14 | H15 | 129.4° | 132.3° |
O20 | C19 | C18 | H12 | 116.5° | 114.1° |
O20 | C19 | C18 | H13 | 116.5° | 114.3° |
O20 | C19 | C18 | N15 | 109.6° | 136.8° |
O20 | C19 | C18 | H5 | 108.6° | 91.7° |
O20 | C19 | H12 | H13 | 129.4° | 132.1° |
C19 | O20 | C21 | H14 | 116.2° | 90.0° |
C19 | O20 | C21 | H15 | 116.8° | 138.2° |
C21 | C18 | C19 | N15 | 109.9° | 114.2° |
C21 | C18 | C19 | H5 | 108.3° | 114.2° |
C21 | C18 | N15 | H5 | 114.6° | 131.7° |
C21 | C18 | N15 | C14 | 89.9° | 81.5° |
C21 | C18 | N15 | C16 | 146.8° | 154.8° |
C21 | C18 | C19 | H12 | 116.8° | 136.7° |
C21 | C18 | C19 | H13 | 116.2° | 91.8° |
C18 | C21 | H14 | H15 | 129.4° | 132.0° |
N07 | C06 | C05 | N11 | 180.0° | 179.3° |
N07 | C06 | C05 | C04 | 179.4° | 180.0° |
N07 | C06 | N11 | C02 | 179.2° | 179.8° |
N07 | C06 | C05 | H16 | 0.6° | 0.5° |
C06 | N07 | C08 | H17 | 66.2° | 9.3° |
C19 | C18 | N15 | H5 | 141.2° | 131.9° |
C19 | C18 | N15 | C14 | 165.8° | 177.8° |
C19 | C18 | N15 | C16 | 42.5° | 58.4° |
C18 | C19 | H12 | H13 | 129.4° | 132.0° |
C19 | C18 | C21 | H14 | 116.2° | 91.6° |
C19 | C18 | C21 | H15 | 116.8° | 136.8° |
C18 | N15 | C14 | C16 | 119.2° | 123.8° |
C18 | N15 | C14 | C13 | 167.1° | 64.5° |
C18 | N15 | C16 | C17 | 165.6° | 64.6° |
C18 | N15 | C16 | H8 | 73.6° | 55.4° |
C18 | N15 | C16 | H9 | 44.8° | 175.5° |
C18 | N15 | C14 | H10 | 46.4° | 175.6° |
C18 | N15 | C14 | H11 | 72.2° | 55.5° |
N15 | C18 | C19 | H12 | 6.9° | 109.1° |
N15 | C18 | C19 | H13 | 133.9° | 22.4° |
N15 | C18 | C21 | H14 | 108.3° | 22.7° |
N15 | C18 | C21 | H15 | 18.7° | 108.9° |
N15 | C14 | C13 | H10 | 120.7° | 119.9° |
N15 | C14 | C13 | H11 | 120.7° | 120.0° |
N15 | C14 | C13 | N12 | 53.3° | 58.4° |
C14 | N15 | C16 | C17 | 46.3° | 59.3° |
N15 | C14 | C13 | H3 | 173.7° | 61.6° |
N15 | C14 | C13 | H4 | 67.1° | 178.4° |
C14 | N15 | C18 | H5 | 24.6° | 50.2° |
C14 | N15 | C16 | H8 | 167.0° | 179.2° |
C14 | N15 | C16 | H9 | 74.6° | 60.7° |
N15 | C14 | H10 | H11 | 117.8° | 120.1° |
C13 | C14 | N15 | C16 | 47.9° | 59.3° |
C14 | C13 | N12 | H3 | 120.4° | 120.1° |
C14 | C13 | N12 | H4 | 120.4° | 120.0° |
C14 | C13 | N12 | C04 | 103.9° | 176.8° |
C14 | C13 | N12 | C17 | 53.9° | 59.3° |
C14 | C13 | H3 | H4 | 118.7° | 120.1° |
C13 | C14 | H10 | H11 | 117.8° | 120.1° |
C06 | C05 | C04 | H16 | 180.0° | 179.5° |
C05 | C06 | N11 | C02 | 0.8° | 0.4° |
C06 | C05 | C04 | N12 | 178.5° | 179.5° |
C06 | C05 | C04 | N03 | 0.3° | 0.5° |
C05 | C06 | N07 | H22 | 121.5° | 180.0° |
N11 | C06 | C05 | C04 | 0.5° | 0.7° |
C06 | N11 | C02 | N03 | 0.8° | 0.1° |
C06 | N11 | C02 | N01 | 178.9° | 179.8° |
N11 | C06 | C05 | H16 | 179.5° | 179.8° |
N11 | C06 | N07 | H22 | 58.4° | 0.7° |
N15 | C16 | C17 | H8 | 120.8° | 120.0° |
N15 | C16 | C17 | H9 | 120.8° | 120.0° |
N15 | C16 | C17 | N12 | 49.5° | 58.4° |
C16 | N15 | C18 | H5 | 98.7° | 73.5° |
N15 | C16 | C17 | H6 | 71.0° | 178.3° |
N15 | C16 | C17 | H7 | 170.0° | 61.6° |
N15 | C16 | H8 | H9 | 117.5° | 120.1° |
C16 | N15 | C14 | H10 | 72.7° | 60.7° |
C16 | N15 | C14 | H11 | 168.6° | 179.2° |
C05 | C04 | N12 | C13 | 4.9° | 180.0° |
C05 | C04 | N12 | N03 | 178.2° | 180.0° |
C05 | C04 | N12 | C17 | 159.0° | 56.2° |
C05 | C04 | N03 | C02 | 0.4° | 0.0° |
C13 | N12 | C17 | C16 | 52.2° | 59.3° |
C13 | N12 | C04 | C17 | 154.1° | 123.8° |
C13 | N12 | C04 | N03 | 176.9° | 0.0° |
N12 | C13 | H3 | H4 | 118.7° | 119.9° |
C13 | N12 | C17 | H6 | 68.3° | 179.3° |
C13 | N12 | C17 | H7 | 172.7° | 60.6° |
N12 | C13 | C14 | H10 | 67.4° | 61.5° |
N12 | C13 | C14 | H11 | 174.0° | 178.4° |
N11 | C02 | N03 | C04 | 0.6° | 0.3° |
N11 | C02 | N03 | N01 | 179.7° | 179.7° |
N11 | C02 | N01 | H20 | 0.0° | 179.7° |
N11 | C02 | N01 | H21 | 120.0° | 0.2° |
C16 | C17 | N12 | C04 | 105.0° | 176.9° |
C16 | C17 | N12 | H6 | 120.5° | 120.0° |
C16 | C17 | N12 | H7 | 120.5° | 119.9° |
C16 | C17 | H6 | H7 | 118.5° | 120.1° |
C17 | C16 | H8 | H9 | 117.5° | 119.9° |
N12 | C04 | N03 | C02 | 178.5° | 180.0° |
C04 | N12 | C13 | H3 | 16.5° | 63.1° |
C04 | N12 | C13 | H4 | 135.7° | 56.8° |
C04 | N12 | C17 | H6 | 134.5° | 56.9° |
C04 | N12 | C17 | H7 | 15.5° | 63.2° |
N12 | C04 | C05 | H16 | 1.5° | 0.0° |
N03 | C04 | N12 | C17 | 22.8° | 123.8° |
C04 | N03 | C02 | N01 | 179.1° | 180.0° |
N03 | C04 | C05 | H16 | 179.7° | 180.0° |
C17 | N12 | C13 | H3 | 174.3° | 60.7° |
C17 | N12 | C13 | H4 | 66.5° | 179.4° |
N12 | C17 | H6 | H7 | 118.4° | 120.1° |
N12 | C17 | C16 | H8 | 170.3° | 178.4° |
N12 | C17 | C16 | H9 | 71.3° | 61.6° |
N03 | C02 | N01 | H20 | 179.7° | 0.0° |
N03 | C02 | N01 | H21 | 60.3° | 179.9° |
C02 | N01 | H20 | H21 | 120.0° | 179.9° |
H1 | C10 | C08 | H17 | 2.4° | 144.9° |
H1 | C10 | C09 | H18 | 141.1° | 0.0° |
H1 | C10 | C09 | H19 | 0.0° | 145.1° |
H2 | C10 | C08 | H17 | 143.4° | 0.0° |
H2 | C10 | C09 | H18 | 0.1° | 145.0° |
H2 | C10 | C09 | H19 | 141.1° | 0.0° |
H3 | C13 | C14 | H10 | 53.0° | 178.5° |
H3 | C13 | C14 | H11 | 65.6° | 58.4° |
H4 | C13 | C14 | H10 | 172.2° | 58.5° |
H4 | C13 | C14 | H11 | 53.6° | 61.6° |
H5 | C18 | C19 | H12 | 134.9° | 22.5° |
H5 | C18 | C19 | H13 | 7.9° | 154.0° |
H5 | C18 | C21 | H14 | 7.9° | 154.1° |
H5 | C18 | C21 | H15 | 134.9° | 22.5° |
H6 | C17 | C16 | H8 | 49.8° | 61.7° |
H6 | C17 | C16 | H9 | 168.2° | 58.3° |
H7 | C17 | C16 | H8 | 69.2° | 58.5° |
H7 | C17 | C16 | H9 | 49.2° | 178.5° |
H17 | C08 | C09 | H18 | 143.4° | 145.0° |
H17 | C08 | C09 | H19 | 2.2° | 0.0° |
H17 | C08 | N07 | H22 | 172.1° | 170.7° |