6YE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
C12 | N07 | sing | 1.37Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
N06 | N07 | sing | 1.40Å | 1.39Å | Aromatic |
N06 | C05 | doub | 1.31Å | 1.37Å | Aromatic |
N07 | C08 | sing | 1.37Å | 1.45Å | Aromatic |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C14 | N13 | sing | 1.47Å | 1.47Å | |
C05 | C04 | sing | 1.41Å | 1.43Å | Aromatic |
C10 | N13 | sing | 1.38Å | 1.40Å | |
C10 | N09 | doub | 1.32Å | 1.39Å | Aromatic |
C15 | N16 | sing | 1.47Å | 1.47Å | |
C08 | N09 | sing | 1.33Å | 1.36Å | Aromatic |
C08 | C04 | doub | 1.41Å | 1.41Å | Aromatic |
N13 | C18 | sing | 1.47Å | 1.47Å | |
C04 | C02 | sing | 1.46Å | 1.50Å | |
N16 | C17 | sing | 1.47Å | 1.46Å | |
C02 | O03 | doub | 1.22Å | 1.25Å | |
C02 | N01 | sing | 1.35Å | 1.38Å | |
C18 | C17 | sing | 1.54Å | 1.50Å | |
N01 | C19 | sing | 1.40Å | 1.42Å | |
O26 | C24 | doub | 1.22Å | 1.24Å | |
C19 | C23 | doub | 1.36Å | 1.44Å | Aromatic |
C19 | C20 | sing | 1.42Å | 1.44Å | Aromatic |
C24 | C20 | sing | 1.48Å | 1.47Å | |
C24 | N25 | sing | 1.35Å | 1.33Å | |
C23 | N22 | sing | 1.36Å | 1.34Å | Aromatic |
C20 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
N22 | N21 | sing | 1.28Å | 1.35Å | Aromatic |
N22 | C27 | sing | 1.47Å | 1.46Å | |
N01 | H1 | sing | 0.97Å | 1.00Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
N16 | H9 | sing | 1.01Å | 1.00Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
N25 | H16 | sing | 0.97Å | 1.00Å | |
N25 | H17 | sing | 0.97Å | 1.00Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C12 | N07 | 118.4° | 119.3° |
C12 | C11 | C10 | 121.5° | 119.3° |
C12 | C11 | H3 | 119.2° | 120.3° |
C11 | C12 | H4 | 120.8° | 120.4° |
C12 | N07 | N06 | 129.6° | 132.0° |
C12 | N07 | C08 | 119.4° | 119.8° |
N07 | C12 | H4 | 120.8° | 120.3° |
C11 | C10 | N13 | 121.9° | 120.1° |
C11 | C10 | N09 | 120.8° | 119.9° |
C10 | C11 | H3 | 119.2° | 120.3° |
N07 | N06 | C05 | 104.7° | 109.5° |
N06 | N07 | C08 | 111.0° | 108.2° |
N06 | C05 | C04 | 113.3° | 108.8° |
N06 | C05 | H2 | 123.3° | 125.6° |
N07 | C08 | N09 | 120.9° | 120.9° |
N07 | C08 | C04 | 106.1° | 106.7° |
C15 | C14 | N13 | 114.8° | 108.5° |
C14 | C15 | N16 | 108.0° | 109.3° |
C15 | C14 | H5 | 108.2° | 109.6° |
C15 | C14 | H6 | 108.1° | 109.7° |
C14 | C15 | H7 | 109.8° | 109.5° |
C14 | C15 | H8 | 109.8° | 109.5° |
C14 | N13 | C10 | 121.3° | 120.9° |
C14 | N13 | C18 | 111.0° | 118.2° |
N13 | C14 | H5 | 108.1° | 109.6° |
N13 | C14 | H6 | 108.1° | 109.7° |
C05 | C04 | C08 | 104.8° | 106.9° |
C05 | C04 | C02 | 122.8° | 126.6° |
C04 | C05 | H2 | 123.3° | 125.6° |
N13 | C10 | N09 | 117.1° | 120.1° |
C10 | N13 | C18 | 117.9° | 120.9° |
C10 | N09 | C08 | 118.9° | 120.8° |
C15 | N16 | C17 | 109.2° | 111.2° |
N16 | C15 | H7 | 109.8° | 109.5° |
N16 | C15 | H8 | 109.8° | 109.4° |
C15 | N16 | H9 | 109.5° | 111.0° |
N09 | C08 | C04 | 133.0° | 132.4° |
C08 | C04 | C02 | 132.3° | 126.6° |
N13 | C18 | C17 | 114.8° | 108.3° |
N13 | C18 | H13 | 108.2° | 109.6° |
N13 | C18 | H14 | 108.1° | 109.6° |
C04 | C02 | O03 | 120.5° | 120.0° |
C04 | C02 | N01 | 115.4° | 120.0° |
N16 | C17 | C18 | 106.4° | 109.2° |
C17 | N16 | H9 | 109.5° | 111.0° |
N16 | C17 | H11 | 110.3° | 109.5° |
N16 | C17 | H12 | 110.3° | 109.5° |
O03 | C02 | N01 | 123.9° | 120.0° |
C02 | N01 | C19 | 123.8° | 120.0° |
C02 | N01 | H1 | 118.1° | 120.1° |
C18 | C17 | H11 | 110.3° | 109.7° |
C18 | C17 | H12 | 110.3° | 109.4° |
C17 | C18 | H13 | 108.1° | 109.9° |
C17 | C18 | H14 | 108.1° | 109.7° |
N01 | C19 | C23 | 129.4° | 127.3° |
N01 | C19 | C20 | 126.3° | 127.3° |
C19 | N01 | H1 | 118.1° | 120.0° |
O26 | C24 | C20 | 120.4° | 119.9° |
O26 | C24 | N25 | 122.5° | 120.0° |
C23 | C19 | C20 | 104.2° | 105.4° |
C19 | C23 | N22 | 106.1° | 107.1° |
C19 | C23 | H15 | 127.0° | 126.4° |
C19 | C20 | C24 | 127.0° | 126.5° |
C19 | C20 | N21 | 109.3° | 107.0° |
C20 | C24 | N25 | 117.1° | 120.0° |
C24 | C20 | N21 | 123.7° | 126.5° |
C24 | N25 | H16 | 120.0° | 120.0° |
C24 | N25 | H17 | 120.0° | 120.0° |
C23 | N22 | N21 | 112.9° | 110.2° |
C23 | N22 | C27 | 127.6° | 124.9° |
N22 | C23 | H15 | 127.0° | 126.5° |
C20 | N21 | N22 | 107.5° | 110.2° |
N21 | N22 | C27 | 119.5° | 124.8° |
N22 | C27 | H18 | 109.5° | 109.4° |
N22 | C27 | H19 | 109.5° | 109.5° |
N22 | C27 | H20 | 109.5° | 109.5° |
H5 | C14 | H6 | 109.5° | 109.8° |
H7 | C15 | H8 | 109.5° | 109.5° |
H11 | C17 | H12 | 109.4° | 109.6° |
H13 | C18 | H14 | 109.5° | 109.8° |
H16 | N25 | H17 | 120.0° | 119.9° |
H18 | C27 | H19 | 109.5° | 109.4° |
H18 | C27 | H20 | 109.5° | 109.5° |
H19 | C27 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C12 | N07 | H4 | 180.0° | 179.6° |
C12 | C11 | C10 | H3 | 180.0° | 179.8° |
C11 | C12 | N07 | N06 | 178.0° | 179.8° |
C11 | C12 | N07 | C08 | 0.6° | 0.4° |
C12 | C11 | C10 | N13 | 176.4° | 179.8° |
C12 | C11 | C10 | N09 | 2.3° | 0.2° |
N07 | C12 | C11 | C10 | 1.2° | 0.4° |
C12 | N07 | N06 | C08 | 178.7° | 179.8° |
C12 | N07 | N06 | C05 | 179.9° | 180.0° |
C12 | N07 | C08 | N09 | 1.0° | 0.2° |
C12 | N07 | C08 | C04 | 179.8° | 179.8° |
N07 | C12 | C11 | H3 | 178.8° | 179.8° |
C11 | C10 | N13 | C14 | 5.3° | 5.3° |
C11 | C10 | N13 | N09 | 174.3° | 180.0° |
C11 | C10 | N09 | C08 | 2.6° | 0.1° |
C11 | C10 | N13 | C18 | 137.6° | 174.4° |
C10 | C11 | C12 | H4 | 178.8° | 180.0° |
N07 | N06 | C05 | C04 | 0.6° | 0.0° |
N06 | N07 | C08 | N09 | 177.9° | 180.0° |
N06 | N07 | C08 | C04 | 1.4° | 0.4° |
N07 | N06 | C05 | H2 | 179.4° | 180.0° |
N06 | N07 | C12 | H4 | 2.0° | 0.2° |
C05 | N06 | N07 | C08 | 1.2° | 0.2° |
N06 | C05 | C04 | H2 | 180.0° | 179.9° |
N06 | C05 | C04 | C08 | 0.3° | 0.3° |
N06 | C05 | C04 | C02 | 177.6° | 180.0° |
N07 | C08 | C04 | C05 | 1.0° | 0.4° |
N07 | C08 | N09 | C10 | 2.0° | 0.1° |
N07 | C08 | N09 | C04 | 179.0° | 179.5° |
N07 | C08 | C04 | C02 | 177.9° | 179.9° |
C08 | N07 | C12 | H4 | 179.4° | 180.0° |
C15 | C14 | N13 | H5 | 120.8° | 119.7° |
C15 | C14 | N13 | H6 | 120.8° | 119.8° |
C15 | C14 | N13 | C10 | 170.4° | 128.8° |
C14 | C15 | N16 | H7 | 119.8° | 120.0° |
C14 | C15 | N16 | H8 | 119.8° | 120.0° |
C15 | C14 | N13 | C18 | 44.3° | 51.5° |
C14 | C15 | N16 | C17 | 64.6° | 63.2° |
C15 | C14 | H5 | H6 | 117.6° | 120.5° |
C14 | C15 | H7 | H8 | 120.7° | 120.1° |
C14 | C15 | N16 | H9 | 55.4° | 172.7° |
C14 | N13 | C10 | C18 | 143.0° | 179.7° |
C14 | N13 | C10 | N09 | 179.6° | 174.8° |
N13 | C14 | C15 | N16 | 53.2° | 53.9° |
C14 | N13 | C18 | C17 | 47.3° | 51.6° |
N13 | C14 | H5 | H6 | 117.6° | 120.5° |
N13 | C14 | C15 | H7 | 173.0° | 66.1° |
N13 | C14 | C15 | H8 | 66.5° | 173.8° |
C14 | N13 | C18 | H13 | 168.1° | 68.3° |
C14 | N13 | C18 | H14 | 73.4° | 171.2° |
C05 | C04 | C08 | N09 | 178.2° | 180.0° |
C05 | C04 | C08 | C02 | 177.0° | 179.7° |
C05 | C04 | C02 | O03 | 8.6° | 180.0° |
C05 | C04 | C02 | N01 | 174.2° | 0.1° |
N13 | C10 | N09 | C08 | 177.0° | 180.0° |
C10 | N13 | C18 | C17 | 166.1° | 128.7° |
N13 | C10 | C11 | H3 | 3.6° | 0.0° |
C10 | N13 | C14 | H5 | 49.6° | 9.2° |
C10 | N13 | C14 | H6 | 68.8° | 111.4° |
C10 | N13 | C18 | H13 | 45.3° | 111.4° |
C10 | N13 | C18 | H14 | 73.1° | 9.1° |
C10 | N09 | C08 | C04 | 179.0° | 179.4° |
N09 | C10 | N13 | C18 | 36.6° | 5.5° |
N09 | C10 | C11 | H3 | 177.7° | 180.0° |
C15 | N16 | C17 | H9 | 119.9° | 124.1° |
C15 | N16 | C17 | C18 | 66.6° | 63.3° |
N16 | C15 | C14 | H5 | 174.0° | 173.5° |
N16 | C15 | C14 | H6 | 67.5° | 65.9° |
N16 | C15 | H7 | H8 | 120.7° | 120.0° |
C15 | N16 | C17 | H11 | 173.9° | 56.8° |
C15 | N16 | C17 | H12 | 53.0° | 176.9° |
N09 | C08 | C04 | C02 | 1.2° | 0.3° |
C08 | C04 | C02 | O03 | 167.9° | 0.3° |
C08 | C04 | C02 | N01 | 9.3° | 179.7° |
C08 | C04 | C05 | H2 | 179.7° | 179.8° |
N13 | C18 | C17 | N16 | 58.3° | 54.1° |
N13 | C18 | C17 | H13 | 120.8° | 119.7° |
N13 | C18 | C17 | H14 | 120.8° | 119.6° |
C18 | N13 | C14 | H5 | 165.1° | 171.2° |
C18 | N13 | C14 | H6 | 76.4° | 68.3° |
N13 | C18 | C17 | H11 | 177.9° | 65.9° |
N13 | C18 | C17 | H12 | 61.2° | 173.9° |
N13 | C18 | H13 | H14 | 117.6° | 120.4° |
C04 | C02 | O03 | N01 | 177.0° | 179.9° |
C04 | C02 | N01 | C19 | 162.7° | 180.0° |
C04 | C02 | N01 | H1 | 17.3° | 0.3° |
C02 | C04 | C05 | H2 | 2.4° | 0.1° |
N16 | C17 | C18 | H11 | 119.5° | 120.0° |
N16 | C17 | C18 | H12 | 119.5° | 119.8° |
C17 | N16 | C15 | H7 | 175.7° | 56.9° |
C17 | N16 | C15 | H8 | 55.2° | 176.9° |
N16 | C17 | H11 | H12 | 121.4° | 120.1° |
N16 | C17 | C18 | H13 | 179.1° | 65.6° |
N16 | C17 | C18 | H14 | 62.5° | 173.7° |
O03 | C02 | N01 | C19 | 14.4° | 0.0° |
O03 | C02 | N01 | H1 | 165.6° | 179.8° |
C02 | N01 | C19 | H1 | 180.0° | 179.7° |
C02 | N01 | C19 | C23 | 15.3° | 0.3° |
C02 | N01 | C19 | C20 | 166.7° | 180.0° |
C18 | C17 | N16 | H9 | 53.4° | 172.6° |
C18 | C17 | H11 | H12 | 121.4° | 120.1° |
C17 | C18 | H13 | H14 | 117.6° | 120.7° |
N01 | C19 | C23 | C20 | 178.3° | 179.7° |
N01 | C19 | C20 | C24 | 1.7° | 0.0° |
N01 | C19 | C23 | N22 | 178.7° | 179.8° |
N01 | C19 | C20 | N21 | 178.4° | 180.0° |
N01 | C19 | C23 | H15 | 1.3° | 0.1° |
O26 | C24 | C20 | C19 | 10.9° | 0.0° |
O26 | C24 | C20 | N25 | 179.9° | 179.9° |
O26 | C24 | C20 | N21 | 169.2° | 180.0° |
O26 | C24 | N25 | H16 | 0.0° | 180.0° |
O26 | C24 | N25 | H17 | 180.0° | 0.0° |
C23 | C19 | C20 | C24 | 180.0° | 179.7° |
C19 | C23 | N22 | H15 | 180.0° | 179.8° |
C23 | C19 | C20 | N21 | 0.0° | 0.3° |
C19 | C23 | N22 | N21 | 0.7° | 0.5° |
C19 | C23 | N22 | C27 | 179.8° | 179.8° |
C23 | C19 | N01 | H1 | 164.7° | 179.9° |
C19 | C20 | C24 | N21 | 180.0° | 180.0° |
C19 | C20 | C24 | N25 | 169.2° | 180.0° |
C20 | C19 | C23 | N22 | 0.4° | 0.5° |
C19 | C20 | N21 | N22 | 0.4° | 0.0° |
C20 | C19 | N01 | H1 | 13.3° | 0.3° |
C20 | C19 | C23 | H15 | 179.6° | 179.8° |
C24 | C20 | N21 | N22 | 179.6° | 180.0° |
C20 | C24 | N25 | H16 | 179.9° | 0.1° |
C20 | C24 | N25 | H17 | 0.1° | 179.9° |
N25 | C24 | C20 | N21 | 10.8° | 0.0° |
C24 | N25 | H16 | H17 | 180.0° | 180.0° |
C23 | N22 | N21 | C20 | 0.7° | 0.3° |
C23 | N22 | N21 | C27 | 179.6° | 179.8° |
C23 | N22 | C27 | H18 | 179.5° | 89.7° |
C23 | N22 | C27 | H19 | 59.5° | 30.3° |
C23 | N22 | C27 | H20 | 60.5° | 150.3° |
C20 | N21 | N22 | C27 | 179.7° | 179.9° |
N21 | N22 | C23 | H15 | 179.3° | 179.8° |
N21 | N22 | C27 | H18 | 0.0° | 90.1° |
N21 | N22 | C27 | H19 | 120.0° | 150.0° |
N21 | N22 | C27 | H20 | 120.0° | 29.9° |
C27 | N22 | C23 | H15 | 0.2° | 0.0° |
N22 | C27 | H18 | H19 | 120.0° | 120.0° |
N22 | C27 | H18 | H20 | 120.0° | 120.0° |
N22 | C27 | H19 | H20 | 120.0° | 120.1° |
H3 | C11 | C12 | H4 | 1.2° | 0.1° |
H5 | C14 | C15 | H7 | 66.2° | 53.5° |
H5 | C14 | C15 | H8 | 54.2° | 66.5° |
H6 | C14 | C15 | H7 | 52.2° | 174.1° |
H6 | C14 | C15 | H8 | 172.7° | 54.0° |
H7 | C15 | N16 | H9 | 64.4° | 67.2° |
H8 | C15 | N16 | H9 | 175.2° | 52.8° |
H9 | N16 | C17 | H11 | 66.2° | 67.3° |
H9 | N16 | C17 | H12 | 172.9° | 52.8° |
H11 | C17 | C18 | H13 | 61.4° | 174.5° |
H11 | C17 | C18 | H14 | 57.1° | 53.7° |
H12 | C17 | C18 | H13 | 59.6° | 54.3° |
H12 | C17 | C18 | H14 | 178.0° | 66.5° |
H18 | C27 | H19 | H20 | 120.0° | 120.0° |