ELB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.40Å | 1.43Å | |
N04 | C03 | sing | 1.40Å | 1.44Å | |
N04 | C05 | sing | 1.35Å | 1.41Å | |
C02 | C03 | doub | 1.39Å | 1.43Å | Aromatic |
C02 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C03 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
O06 | C05 | doub | 1.22Å | 1.21Å | |
C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
C05 | N07 | sing | 1.35Å | 1.42Å | |
C24 | N07 | sing | 1.39Å | 1.46Å | |
C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
N07 | C08 | sing | 1.47Å | 1.48Å | |
C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | C08 | sing | 1.53Å | 1.54Å | |
C13 | C12 | sing | 1.53Å | 1.54Å | |
C08 | C09 | sing | 1.53Å | 1.52Å | |
C12 | N11 | sing | 1.47Å | 1.45Å | |
C09 | C10 | sing | 1.53Å | 1.53Å | |
N11 | C10 | sing | 1.47Å | 1.45Å | |
N11 | C14 | sing | 1.35Å | 1.43Å | |
O15 | C14 | doub | 1.22Å | 1.22Å | |
C14 | N16 | sing | 1.35Å | 1.45Å | |
N16 | C17 | sing | 1.40Å | 1.42Å | |
C17 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | I21 | sing | 2.10Å | 2.09Å | |
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 | |
C22 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
N01 | H7 | sing | 0.97Å | 1.00Å | |
N01 | H8 | sing | 0.97Å | 1.00Å | |
N04 | H9 | sing | 0.97Å | 1.00Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
N16 | H15 | sing | 0.97Å | 1.00Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C23 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
C27 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | C03 | 120.7° | 120.1° |
N01 | C02 | C27 | 119.6° | 120.1° |
C02 | N01 | H7 | 109.5° | 120.0° |
C02 | N01 | H8 | 109.4° | 120.0° |
C03 | N04 | C05 | 107.9° | 108.3° |
N04 | C03 | C02 | 131.0° | 133.3° |
N04 | C03 | C24 | 108.0° | 106.8° |
C03 | N04 | H9 | 126.1° | 125.8° |
N04 | C05 | O06 | 124.0° | 125.2° |
N04 | C05 | N07 | 109.4° | 109.6° |
C05 | N04 | H9 | 126.0° | 125.9° |
C03 | C02 | C27 | 119.6° | 119.7° |
C02 | C03 | C24 | 120.9° | 119.8° |
C02 | C27 | C26 | 119.6° | 120.2° |
C02 | C27 | H20 | 120.2° | 119.9° |
C03 | C24 | N07 | 108.5° | 106.8° |
C03 | C24 | C25 | 119.1° | 119.9° |
O06 | C05 | N07 | 126.6° | 125.2° |
C27 | C26 | C25 | 121.1° | 120.3° |
C27 | C26 | H6 | 119.5° | 119.8° |
C26 | C27 | H20 | 120.2° | 119.9° |
C05 | N07 | C24 | 106.1° | 108.5° |
C05 | N07 | C08 | 124.4° | 125.8° |
N07 | C24 | C25 | 132.5° | 133.3° |
C24 | N07 | C08 | 129.4° | 125.8° |
C24 | C25 | C26 | 119.7° | 120.0° |
C24 | C25 | H19 | 120.2° | 120.0° |
N07 | C08 | C13 | 91.5° | 109.5° |
N07 | C08 | C09 | 131.4° | 109.5° |
N07 | C08 | H10 | 105.2° | 109.5° |
C25 | C26 | H6 | 119.5° | 119.8° |
C26 | C25 | H19 | 120.2° | 120.0° |
C08 | C13 | C12 | 113.9° | 109.3° |
C13 | C08 | C09 | 116.4° | 109.5° |
C08 | C13 | H3 | 108.3° | 109.5° |
C08 | C13 | H4 | 108.4° | 109.5° |
C13 | C08 | H10 | 104.6° | 109.5° |
C13 | C12 | N11 | 102.6° | 108.8° |
C12 | C13 | H3 | 108.4° | 109.5° |
C12 | C13 | H4 | 108.3° | 109.5° |
C13 | C12 | H13 | 111.2° | 109.6° |
C13 | C12 | H14 | 111.2° | 109.6° |
C08 | C09 | C10 | 110.6° | 109.3° |
C09 | C08 | H10 | 104.9° | 109.5° |
C08 | C09 | H11 | 109.2° | 109.5° |
C08 | C09 | H12 | 109.2° | 109.5° |
C12 | N11 | C10 | 112.0° | 118.8° |
C12 | N11 | C14 | 125.0° | 120.6° |
N11 | C12 | H13 | 111.2° | 109.6° |
N11 | C12 | H14 | 111.2° | 109.6° |
C09 | C10 | N11 | 98.8° | 108.9° |
C09 | C10 | H1 | 112.1° | 109.5° |
C09 | C10 | H2 | 112.1° | 109.6° |
C10 | C09 | H11 | 109.2° | 109.5° |
C10 | C09 | H12 | 109.2° | 109.5° |
C10 | N11 | C14 | 122.0° | 120.6° |
N11 | C10 | H1 | 112.1° | 109.6° |
N11 | C10 | H2 | 112.1° | 109.6° |
N11 | C14 | O15 | 118.6° | 120.0° |
N11 | C14 | N16 | 119.1° | 120.0° |
O15 | C14 | N16 | 122.1° | 120.0° |
C14 | N16 | C17 | 120.7° | 120.0° |
C14 | N16 | H15 | 119.7° | 120.0° |
N16 | C17 | C23 | 113.1° | 120.1° |
N16 | C17 | C18 | 125.4° | 120.0° |
C17 | N16 | H15 | 119.6° | 120.0° |
C23 | C17 | C18 | 121.2° | 119.8° |
C17 | C23 | C22 | 120.3° | 120.0° |
C17 | C23 | H18 | 119.8° | 120.0° |
C17 | C18 | C19 | 118.2° | 119.9° |
C17 | C18 | H16 | 120.9° | 120.0° |
C23 | C22 | C20 | 118.0° | 120.1° |
C23 | C22 | H5 | 121.0° | 120.0° |
C22 | C23 | H18 | 119.8° | 120.0° |
C18 | C19 | C20 | 120.2° | 120.1° |
C19 | C18 | H16 | 120.9° | 120.0° |
C18 | C19 | H17 | 119.9° | 120.0° |
C22 | C20 | C19 | 121.9° | 120.1° |
C22 | C20 | I21 | 118.7° | 119.9° |
C20 | C22 | H5 | 121.0° | 119.9° |
C19 | C20 | I21 | 119.3° | 120.0° |
C20 | C19 | H17 | 119.9° | 119.9° |
H1 | C10 | H2 | 109.4° | 109.6° |
H3 | C13 | H4 | 109.5° | 109.6° |
H7 | N01 | H8 | 109.5° | 119.9° |
H11 | C09 | H12 | 109.5° | 109.5° |
H13 | C12 | H14 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | C03 | N04 | 0.6° | 0.0° |
N01 | C02 | C03 | C27 | 179.7° | 180.0° |
N01 | C02 | C03 | C24 | 179.8° | 180.0° |
N01 | C02 | C27 | C26 | 179.9° | 179.7° |
C02 | N01 | H7 | H8 | 120.0° | 180.0° |
N01 | C02 | C27 | H20 | 0.1° | 0.0° |
C03 | N04 | C05 | H9 | 180.0° | 179.9° |
N04 | C03 | C02 | C24 | 179.3° | 180.0° |
N04 | C03 | C02 | C27 | 179.8° | 180.0° |
C03 | N04 | C05 | O06 | 179.9° | 180.0° |
C03 | N04 | C05 | N07 | 0.5° | 0.0° |
N04 | C03 | C24 | N07 | 1.2° | 0.0° |
N04 | C03 | C24 | C25 | 180.0° | 179.7° |
C05 | N04 | C03 | C02 | 179.8° | 180.0° |
C05 | N04 | C03 | C24 | 0.4° | 0.0° |
N04 | C05 | O06 | N07 | 179.3° | 180.0° |
N04 | C05 | N07 | C24 | 1.2° | 0.0° |
N04 | C05 | N07 | C08 | 178.2° | 179.8° |
C03 | C02 | C27 | C26 | 0.2° | 0.3° |
C02 | C03 | C24 | N07 | 179.4° | 180.0° |
C02 | C03 | C24 | C25 | 0.6° | 0.3° |
C03 | C02 | N01 | H7 | 180.0° | 0.0° |
C03 | C02 | N01 | H8 | 60.0° | 180.0° |
C02 | C03 | N04 | H9 | 0.2° | 0.0° |
C03 | C02 | C27 | H20 | 179.8° | 180.0° |
C27 | C02 | C03 | C24 | 0.5° | 0.0° |
C02 | C27 | C26 | H20 | 180.0° | 179.7° |
C02 | C27 | C26 | C25 | 0.0° | 0.3° |
C02 | C27 | C26 | H6 | 179.9° | 179.7° |
C27 | C02 | N01 | H7 | 0.3° | 180.0° |
C27 | C02 | N01 | H8 | 119.7° | 0.0° |
C03 | C24 | N07 | C05 | 1.5° | 0.0° |
C03 | C24 | N07 | C25 | 178.6° | 179.7° |
C03 | C24 | N07 | C08 | 178.3° | 179.8° |
C03 | C24 | C25 | C26 | 0.4° | 0.3° |
C24 | C03 | N04 | H9 | 179.6° | 180.0° |
C03 | C24 | C25 | H19 | 179.6° | 179.7° |
O06 | C05 | N07 | C24 | 179.4° | 180.0° |
O06 | C05 | N07 | C08 | 2.4° | 0.2° |
O06 | C05 | N04 | H9 | 0.1° | 0.0° |
C27 | C26 | C25 | C24 | 0.1° | 0.0° |
C27 | C26 | C25 | H6 | 180.0° | 179.9° |
C27 | C26 | C25 | H19 | 179.9° | 180.0° |
C05 | N07 | C24 | C08 | 176.8° | 179.8° |
C05 | N07 | C24 | C25 | 180.0° | 179.7° |
C05 | N07 | C08 | C13 | 105.3° | 59.8° |
C05 | N07 | C08 | C09 | 126.7° | 60.3° |
N07 | C05 | N04 | H9 | 179.5° | 180.0° |
C05 | N07 | C08 | H10 | 0.2° | 179.8° |
N07 | C24 | C25 | C26 | 178.9° | 179.9° |
C24 | N07 | C08 | C13 | 78.4° | 120.0° |
C24 | N07 | C08 | C09 | 49.5° | 119.9° |
C24 | N07 | C08 | H10 | 176.0° | 0.0° |
N07 | C24 | C25 | H19 | 1.2° | 0.1° |
C25 | C24 | N07 | C08 | 3.2° | 0.1° |
C24 | C25 | C26 | H19 | 180.0° | 180.0° |
C24 | C25 | C26 | H6 | 179.8° | 180.0° |
N07 | C08 | C13 | C09 | 138.7° | 120.0° |
N07 | C08 | C13 | H10 | 106.2° | 120.0° |
N07 | C08 | C13 | C12 | 170.7° | 178.6° |
N07 | C08 | C09 | H10 | 126.6° | 120.0° |
N07 | C08 | C09 | C10 | 159.5° | 178.7° |
N07 | C08 | C13 | H3 | 68.7° | 58.7° |
N07 | C08 | C13 | H4 | 50.0° | 61.4° |
N07 | C08 | C09 | H11 | 39.3° | 58.8° |
N07 | C08 | C09 | H12 | 80.4° | 61.3° |
C25 | C26 | C27 | H20 | 180.0° | 180.0° |
C08 | C13 | C12 | H3 | 120.6° | 119.9° |
C08 | C13 | C12 | H4 | 120.6° | 120.0° |
C13 | C08 | C09 | H10 | 115.0° | 120.0° |
C08 | C13 | C12 | N11 | 43.1° | 54.7° |
C13 | C08 | C09 | C10 | 41.1° | 61.3° |
C08 | C13 | H3 | H4 | 118.0° | 120.1° |
C13 | C08 | C09 | H11 | 79.1° | 178.8° |
C13 | C08 | C09 | H12 | 161.2° | 58.7° |
C08 | C13 | C12 | H13 | 75.8° | 65.1° |
C08 | C13 | C12 | H14 | 162.0° | 174.4° |
C12 | C13 | C08 | C09 | 32.0° | 61.4° |
C13 | C12 | N11 | H13 | 118.9° | 119.8° |
C13 | C12 | N11 | H14 | 118.9° | 119.7° |
C13 | C12 | N11 | C10 | 75.4° | 53.7° |
C13 | C12 | N11 | C14 | 93.4° | 126.4° |
C12 | C13 | H3 | H4 | 118.0° | 120.1° |
C12 | C13 | C08 | H10 | 83.2° | 58.6° |
C13 | C12 | H13 | H14 | 123.2° | 120.3° |
C08 | C09 | C10 | H11 | 120.2° | 120.0° |
C08 | C09 | C10 | H12 | 120.2° | 119.9° |
C08 | C09 | C10 | N11 | 60.3° | 54.6° |
C08 | C09 | C10 | H1 | 178.5° | 174.4° |
C08 | C09 | C10 | H2 | 58.0° | 65.3° |
C09 | C08 | C13 | H3 | 152.6° | 178.7° |
C09 | C08 | C13 | H4 | 88.7° | 58.6° |
C08 | C09 | H11 | H12 | 119.5° | 120.0° |
C12 | N11 | C10 | C09 | 84.8° | 53.6° |
C12 | N11 | C10 | C14 | 169.2° | 179.9° |
C12 | N11 | C14 | O15 | 7.2° | 8.0° |
C12 | N11 | C14 | N16 | 176.4° | 172.1° |
C12 | N11 | C10 | H1 | 157.0° | 173.4° |
C12 | N11 | C10 | H2 | 33.4° | 66.3° |
N11 | C12 | C13 | H3 | 163.7° | 174.6° |
N11 | C12 | C13 | H4 | 77.6° | 65.3° |
N11 | C12 | H13 | H14 | 123.2° | 120.4° |
C09 | C10 | N11 | H1 | 118.2° | 119.8° |
C09 | C10 | N11 | H2 | 118.2° | 119.9° |
C09 | C10 | N11 | C14 | 84.4° | 126.5° |
C09 | C10 | H1 | H2 | 125.0° | 120.2° |
C10 | C09 | C08 | H10 | 73.9° | 58.7° |
C10 | C09 | H11 | H12 | 119.5° | 120.1° |
C10 | N11 | C14 | O15 | 175.1° | 172.1° |
C10 | N11 | C14 | N16 | 8.6° | 7.9° |
N11 | C10 | H1 | H2 | 125.0° | 120.4° |
N11 | C10 | C09 | H11 | 59.8° | 174.6° |
N11 | C10 | C09 | H12 | 179.5° | 65.3° |
C10 | N11 | C12 | H13 | 43.4° | 66.1° |
C10 | N11 | C12 | H14 | 165.7° | 173.4° |
N11 | C14 | O15 | N16 | 176.3° | 180.0° |
N11 | C14 | N16 | C17 | 178.1° | 171.1° |
C14 | N11 | C10 | H1 | 33.8° | 6.7° |
C14 | N11 | C10 | H2 | 157.3° | 113.7° |
C14 | N11 | C12 | H13 | 147.7° | 113.8° |
C14 | N11 | C12 | H14 | 25.5° | 6.7° |
N11 | C14 | N16 | H15 | 1.9° | 8.9° |
O15 | C14 | N16 | C17 | 5.7° | 8.9° |
O15 | C14 | N16 | H15 | 174.3° | 171.1° |
C14 | N16 | C17 | H15 | 180.0° | 179.9° |
C14 | N16 | C17 | C23 | 136.9° | 154.7° |
C14 | N16 | C17 | C18 | 36.8° | 25.1° |
N16 | C17 | C23 | C18 | 174.0° | 179.8° |
N16 | C17 | C23 | C22 | 177.3° | 179.7° |
N16 | C17 | C18 | C19 | 176.1° | 179.7° |
N16 | C17 | C18 | H16 | 3.9° | 0.2° |
N16 | C17 | C23 | H18 | 2.7° | 0.2° |
C17 | C23 | C22 | H18 | 180.0° | 179.9° |
C23 | C17 | C18 | C19 | 2.9° | 0.1° |
C17 | C23 | C22 | C20 | 1.9° | 0.0° |
C17 | C23 | C22 | H5 | 178.1° | 180.0° |
C23 | C17 | N16 | H15 | 43.1° | 25.2° |
C23 | C17 | C18 | H16 | 177.1° | 180.0° |
C18 | C17 | C23 | C22 | 3.3° | 0.1° |
C17 | C18 | C19 | H16 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 1.2° | 0.0° |
C18 | C17 | N16 | H15 | 143.2° | 154.9° |
C17 | C18 | C19 | H17 | 178.8° | 179.9° |
C18 | C17 | C23 | H18 | 176.7° | 180.0° |
C23 | C22 | C20 | H5 | 180.0° | 179.9° |
C23 | C22 | C20 | C19 | 0.3° | 0.0° |
C23 | C22 | C20 | I21 | 179.0° | 180.0° |
C18 | C19 | C20 | C22 | 0.1° | 0.0° |
C18 | C19 | C20 | H17 | 180.0° | 180.0° |
C18 | C19 | C20 | I21 | 179.4° | 180.0° |
C22 | C20 | C19 | I21 | 179.3° | 179.9° |
C22 | C20 | C19 | H17 | 179.9° | 180.0° |
C20 | C22 | C23 | H18 | 178.1° | 180.0° |
C19 | C20 | C22 | H5 | 179.7° | 179.9° |
C20 | C19 | C18 | H16 | 178.8° | 180.0° |
I21 | C20 | C22 | H5 | 1.0° | 0.0° |
I21 | C20 | C19 | H17 | 0.6° | 0.0° |
H1 | C10 | C09 | H11 | 58.4° | 65.6° |
H1 | C10 | C09 | H12 | 61.3° | 54.5° |
H2 | C10 | C09 | H11 | 178.1° | 54.6° |
H2 | C10 | C09 | H12 | 62.2° | 174.8° |
H3 | C13 | C08 | H10 | 37.5° | 61.3° |
H3 | C13 | C12 | H13 | 44.8° | 54.7° |
H3 | C13 | C12 | H14 | 77.4° | 65.7° |
H4 | C13 | C08 | H10 | 156.2° | 178.6° |
H4 | C13 | C12 | H13 | 163.5° | 174.9° |
H4 | C13 | C12 | H14 | 41.3° | 54.5° |
H5 | C22 | C23 | H18 | 1.9° | 0.1° |
H6 | C26 | C25 | H19 | 0.2° | 0.0° |
H6 | C26 | C27 | H20 | 0.0° | 0.0° |
H10 | C08 | C09 | H11 | 165.9° | 61.2° |
H10 | C08 | C09 | H12 | 46.2° | 178.7° |
H16 | C18 | C19 | H17 | 1.2° | 0.0° |