8V1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C15 | doub | 1.21Å | 1.23Å | |
C15 | C16 | sing | 1.51Å | 1.53Å | |
C15 | N1 | sing | 1.35Å | 1.36Å | |
C16 | N2 | sing | 1.47Å | 1.47Å | |
C16 | C17 | sing | 1.54Å | 1.54Å | |
N2 | C19 | sing | 1.48Å | 1.47Å | |
C19 | C18 | sing | 1.55Å | 1.52Å | |
C18 | C17 | sing | 1.55Å | 1.54Å | |
N1 | C12 | sing | 1.40Å | 1.42Å | |
C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | O | sing | 1.36Å | 1.40Å | |
O | C7 | sing | 1.36Å | 1.40Å | |
C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | N | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
N | C | sing | 1.46Å | 1.46Å | |
N | C1 | sing | 1.37Å | 1.37Å | Aromatic |
C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.47Å | 1.45Å | Aromatic |
C2 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
C2 | C20 | sing | 1.49Å | 1.47Å | |
C20 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
C22 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
N4 | C23 | sing | 1.47Å | 1.46Å | |
N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
N3 | C21 | doub | 1.31Å | 1.32Å | Aromatic |
C16 | H16 | sing | 1.09Å | 1.10Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N2 | H2 | sing | 1.01Å | 1.00Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C | HC1 | sing | 1.09Å | 1.10Å | |
C | HC2 | sing | 1.09Å | 1.10Å | |
C | HC3 | sing | 1.09Å | 1.10Å | |
C1 | HA | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C15 | C16 | 120.2° | 120.0° |
O1 | C15 | N1 | 124.5° | 120.0° |
C16 | C15 | N1 | 115.1° | 120.0° |
C15 | C16 | N2 | 110.6° | 109.9° |
C15 | C16 | C17 | 111.4° | 109.9° |
C15 | C16 | H16 | 109.4° | 109.9° |
C15 | N1 | C12 | 128.8° | 120.0° |
C15 | N1 | H1 | 115.6° | 120.0° |
N2 | C16 | C17 | 106.1° | 107.3° |
C16 | N2 | C19 | 109.1° | 108.6° |
N2 | C16 | H16 | 110.1° | 109.9° |
C16 | N2 | H2 | 109.5° | 111.0° |
C16 | C17 | C18 | 105.2° | 103.0° |
C17 | C16 | H16 | 109.2° | 110.0° |
C16 | C17 | H171 | 110.5° | 110.7° |
C16 | C17 | H172 | 110.5° | 110.7° |
N2 | C19 | C18 | 104.5° | 104.8° |
C19 | N2 | H2 | 109.6° | 111.0° |
N2 | C19 | H191 | 110.7° | 110.4° |
N2 | C19 | H192 | 110.7° | 110.4° |
C19 | C18 | C17 | 103.6° | 101.6° |
C18 | C19 | H191 | 110.7° | 110.4° |
C18 | C19 | H192 | 110.7° | 110.3° |
C19 | C18 | H181 | 110.9° | 111.0° |
C19 | C18 | H182 | 110.9° | 111.0° |
C18 | C17 | H171 | 110.5° | 110.7° |
C18 | C17 | H172 | 110.5° | 110.7° |
C17 | C18 | H181 | 110.9° | 111.0° |
C17 | C18 | H182 | 110.9° | 111.0° |
N1 | C12 | C11 | 122.9° | 120.0° |
N1 | C12 | C13 | 117.8° | 120.1° |
C12 | N1 | H1 | 115.6° | 120.0° |
C11 | C12 | C13 | 119.3° | 120.0° |
C12 | C11 | C10 | 120.4° | 120.0° |
C12 | C11 | H11 | 119.8° | 120.0° |
C12 | C13 | C14 | 120.5° | 120.0° |
C12 | C13 | H13 | 119.8° | 120.0° |
C11 | C10 | C9 | 119.7° | 120.0° |
C10 | C11 | H11 | 119.8° | 120.0° |
C11 | C10 | H10 | 120.2° | 120.0° |
C10 | C9 | C14 | 120.2° | 120.0° |
C10 | C9 | O | 122.0° | 120.0° |
C9 | C10 | H10 | 120.1° | 120.0° |
C13 | C14 | C9 | 119.8° | 120.0° |
C14 | C13 | H13 | 119.8° | 120.0° |
C13 | C14 | H14 | 120.1° | 120.0° |
C14 | C9 | O | 117.7° | 120.0° |
C9 | C14 | H14 | 120.1° | 120.0° |
C9 | O | C7 | 120.5° | 118.0° |
O | C7 | C6 | 118.7° | 119.8° |
O | C7 | C8 | 119.7° | 119.9° |
C6 | C7 | C8 | 121.5° | 120.2° |
C7 | C6 | C5 | 120.0° | 120.6° |
C7 | C6 | H6 | 120.0° | 119.7° |
C7 | C8 | C3 | 118.9° | 119.6° |
C7 | C8 | H8 | 120.6° | 120.1° |
C6 | C5 | C4 | 118.8° | 120.0° |
C5 | C6 | H6 | 120.0° | 119.7° |
C6 | C5 | H5 | 120.6° | 120.0° |
C5 | C4 | N | 130.4° | 133.1° |
C5 | C4 | C3 | 121.6° | 119.5° |
C4 | C5 | H5 | 120.6° | 120.0° |
N | C4 | C3 | 107.9° | 107.3° |
C4 | N | C | 125.6° | 125.0° |
C4 | N | C1 | 108.7° | 110.0° |
C4 | C3 | C8 | 119.1° | 120.1° |
C4 | C3 | C2 | 106.9° | 106.1° |
C | N | C1 | 125.7° | 125.0° |
N | C | HC1 | 109.5° | 109.4° |
N | C | HC2 | 109.5° | 109.5° |
N | C | HC3 | 109.4° | 109.5° |
N | C1 | C2 | 110.5° | 109.7° |
N | C1 | HA | 124.8° | 125.1° |
C8 | C3 | C2 | 134.0° | 133.9° |
C3 | C8 | H8 | 120.5° | 120.2° |
C3 | C2 | C1 | 106.0° | 106.8° |
C3 | C2 | C20 | 128.0° | 126.6° |
C1 | C2 | C20 | 125.9° | 126.6° |
C2 | C1 | HA | 124.7° | 125.1° |
C2 | C20 | C22 | 128.1° | 126.2° |
C2 | C20 | C21 | 126.6° | 126.2° |
C22 | C20 | C21 | 105.3° | 107.6° |
C20 | C22 | N4 | 106.4° | 107.6° |
C20 | C22 | H22 | 126.8° | 126.2° |
C20 | C21 | N3 | 110.4° | 108.1° |
C20 | C21 | H21 | 124.8° | 126.0° |
C22 | N4 | C23 | 127.7° | 125.9° |
C22 | N4 | N3 | 112.3° | 108.2° |
N4 | C22 | H22 | 126.8° | 126.2° |
C23 | N4 | N3 | 120.0° | 125.9° |
N4 | C23 | H231 | 109.5° | 109.4° |
N4 | C23 | H232 | 109.5° | 109.5° |
N4 | C23 | H233 | 109.5° | 109.5° |
N4 | N3 | C21 | 105.6° | 108.5° |
N3 | C21 | H21 | 124.8° | 125.9° |
H171 | C17 | H172 | 109.5° | 110.8° |
H191 | C19 | H192 | 109.5° | 110.4° |
H181 | C18 | H182 | 109.4° | 110.9° |
HC1 | C | HC2 | 109.5° | 109.5° |
HC1 | C | HC3 | 109.5° | 109.4° |
HC2 | C | HC3 | 109.5° | 109.5° |
H231 | C23 | H232 | 109.5° | 109.5° |
H231 | C23 | H233 | 109.5° | 109.5° |
H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C15 | C16 | N1 | 176.5° | 179.8° |
O1 | C15 | C16 | N2 | 28.0° | 18.5° |
O1 | C15 | C16 | C17 | 89.7° | 99.3° |
O1 | C15 | N1 | C12 | 2.7° | 4.1° |
O1 | C15 | C16 | H16 | 149.4° | 139.6° |
O1 | C15 | N1 | H1 | 177.2° | 176.0° |
C15 | C16 | N2 | C17 | 120.9° | 119.4° |
C15 | C16 | N2 | H16 | 121.0° | 121.0° |
C15 | C16 | C17 | H16 | 121.0° | 121.1° |
C15 | C16 | N2 | C19 | 131.8° | 118.4° |
C15 | C16 | C17 | C18 | 109.6° | 141.7° |
C16 | C15 | N1 | C12 | 179.1° | 175.6° |
C16 | C15 | N1 | H1 | 0.9° | 4.3° |
C15 | C16 | N2 | H2 | 108.2° | 119.3° |
C15 | C16 | C17 | H171 | 9.7° | 23.3° |
C15 | C16 | C17 | H172 | 131.1° | 99.9° |
N1 | C15 | C16 | N2 | 148.5° | 161.7° |
N1 | C15 | C16 | C17 | 93.8° | 80.5° |
C15 | N1 | C12 | H1 | 180.0° | 179.9° |
C15 | N1 | C12 | C11 | 0.5° | 35.3° |
C15 | N1 | C12 | C13 | 178.6° | 145.0° |
N1 | C15 | C16 | H16 | 27.1° | 40.7° |
N2 | C16 | C17 | H16 | 118.6° | 119.5° |
C16 | N2 | C19 | H2 | 119.9° | 122.3° |
C16 | N2 | C19 | C18 | 28.5° | 24.1° |
N2 | C16 | C17 | C18 | 10.8° | 22.3° |
N2 | C16 | C17 | H171 | 130.1° | 96.1° |
N2 | C16 | C17 | H172 | 108.5° | 140.6° |
C16 | N2 | C19 | H191 | 90.7° | 143.0° |
C16 | N2 | C19 | H192 | 147.7° | 94.7° |
C17 | C16 | N2 | C19 | 10.9° | 1.0° |
C16 | C17 | C18 | C19 | 27.5° | 35.6° |
C16 | C17 | C18 | H171 | 119.3° | 118.4° |
C16 | C17 | C18 | H172 | 119.3° | 118.4° |
C17 | C16 | N2 | H2 | 130.9° | 121.3° |
C16 | C17 | H171 | H172 | 122.0° | 123.2° |
C16 | C17 | C18 | H181 | 146.6° | 82.4° |
C16 | C17 | C18 | H182 | 91.6° | 153.8° |
N2 | C19 | C18 | H191 | 119.2° | 118.9° |
N2 | C19 | C18 | H192 | 119.2° | 118.8° |
N2 | C19 | C18 | C17 | 34.1° | 37.0° |
C19 | N2 | C16 | H16 | 107.1° | 120.5° |
N2 | C19 | H191 | H192 | 122.3° | 122.3° |
N2 | C19 | C18 | H181 | 153.2° | 81.0° |
N2 | C19 | C18 | H182 | 84.9° | 155.2° |
C19 | C18 | C17 | H181 | 119.1° | 118.0° |
C19 | C18 | C17 | H182 | 119.1° | 118.1° |
C18 | C19 | N2 | H2 | 148.4° | 98.2° |
C19 | C18 | C17 | H171 | 146.9° | 82.7° |
C19 | C18 | C17 | H172 | 91.8° | 154.0° |
C18 | C19 | H191 | H192 | 122.3° | 122.3° |
C19 | C18 | H181 | H182 | 122.8° | 123.9° |
C18 | C17 | C16 | H16 | 129.4° | 97.2° |
C18 | C17 | H171 | H172 | 122.0° | 123.2° |
C17 | C18 | C19 | H191 | 85.1° | 155.9° |
C17 | C18 | C19 | H192 | 153.4° | 81.8° |
C17 | C18 | H181 | H182 | 122.7° | 123.9° |
N1 | C12 | C11 | C13 | 179.0° | 179.7° |
N1 | C12 | C11 | C10 | 177.4° | 180.0° |
N1 | C12 | C13 | C14 | 179.3° | 179.9° |
N1 | C12 | C11 | H11 | 2.6° | 0.1° |
N1 | C12 | C13 | H13 | 0.7° | 0.0° |
C12 | C11 | C10 | H11 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 2.8° | 0.0° |
C11 | C12 | C13 | C14 | 0.2° | 0.2° |
C11 | C12 | N1 | H1 | 179.6° | 144.8° |
C11 | C12 | C13 | H13 | 179.8° | 179.7° |
C12 | C11 | C10 | H10 | 177.2° | 180.0° |
C13 | C12 | C11 | C10 | 1.6° | 0.3° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C9 | 0.8° | 0.0° |
C13 | C12 | N1 | H1 | 1.4° | 34.9° |
C13 | C12 | C11 | H11 | 178.4° | 179.8° |
C12 | C13 | C14 | H14 | 179.2° | 180.0° |
C11 | C10 | C9 | H10 | 180.0° | 180.0° |
C11 | C10 | C9 | C14 | 2.3° | 0.3° |
C11 | C10 | C9 | O | 179.9° | 179.9° |
C10 | C9 | C14 | C13 | 0.4° | 0.3° |
C10 | C9 | C14 | O | 177.9° | 179.8° |
C10 | C9 | O | C7 | 22.5° | 174.1° |
C9 | C10 | C11 | H11 | 177.1° | 180.0° |
C10 | C9 | C14 | H14 | 179.5° | 179.7° |
C13 | C14 | C9 | H14 | 180.0° | 180.0° |
C13 | C14 | C9 | O | 178.4° | 179.9° |
C14 | C9 | O | C7 | 159.6° | 6.1° |
C9 | C14 | C13 | H13 | 179.2° | 180.0° |
C14 | C9 | C10 | H10 | 177.8° | 179.7° |
C9 | O | C7 | C6 | 81.6° | 113.3° |
C9 | O | C7 | C8 | 95.3° | 66.5° |
O | C9 | C10 | H10 | 0.1° | 0.1° |
O | C9 | C14 | H14 | 1.6° | 0.0° |
O | C7 | C6 | C8 | 176.8° | 179.8° |
O | C7 | C6 | C5 | 178.5° | 180.0° |
O | C7 | C8 | C3 | 179.9° | 179.7° |
O | C7 | C6 | H6 | 1.5° | 0.1° |
O | C7 | C8 | H8 | 0.0° | 0.1° |
C7 | C6 | C5 | H6 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 1.3° | 0.0° |
C6 | C7 | C8 | C3 | 3.1° | 0.5° |
C6 | C7 | C8 | H8 | 176.8° | 179.7° |
C7 | C6 | C5 | H5 | 178.7° | 180.0° |
C8 | C7 | C6 | C5 | 1.7° | 0.3° |
C7 | C8 | C3 | C4 | 1.6° | 0.5° |
C7 | C8 | C3 | H8 | 180.0° | 179.8° |
C7 | C8 | C3 | C2 | 179.9° | 179.8° |
C8 | C7 | C6 | H6 | 178.3° | 179.7° |
C6 | C5 | C4 | H5 | 180.0° | 179.9° |
C6 | C5 | C4 | N | 179.0° | 180.0° |
C6 | C5 | C4 | C3 | 2.8° | 0.0° |
C5 | C4 | N | C3 | 176.6° | 180.0° |
C5 | C4 | N | C | 5.6° | 0.0° |
C5 | C4 | N | C1 | 176.6° | 180.0° |
C5 | C4 | C3 | C8 | 1.3° | 0.2° |
C5 | C4 | C3 | C2 | 177.4° | 180.0° |
C4 | C5 | C6 | H6 | 178.7° | 180.0° |
C4 | N | C | C1 | 177.4° | 180.0° |
N | C4 | C3 | C8 | 178.3° | 179.8° |
N | C4 | C3 | C2 | 0.4° | 0.0° |
C4 | N | C1 | C2 | 0.4° | 0.0° |
N | C4 | C5 | H5 | 1.0° | 0.0° |
C4 | N | C | HC1 | 180.0° | 90.0° |
C4 | N | C | HC2 | 60.0° | 150.0° |
C4 | N | C | HC3 | 60.0° | 29.9° |
C4 | N | C1 | HA | 179.6° | 180.0° |
C3 | C4 | N | C | 177.8° | 180.0° |
C3 | C4 | N | C1 | 0.0° | 0.0° |
C4 | C3 | C8 | C2 | 178.3° | 179.7° |
C4 | C3 | C2 | C1 | 0.6° | 0.0° |
C4 | C3 | C2 | C20 | 177.8° | 180.0° |
C4 | C3 | C8 | H8 | 178.4° | 179.7° |
C3 | C4 | C5 | H5 | 177.2° | 180.0° |
C | N | C1 | C2 | 177.4° | 180.0° |
N | C | HC1 | HC2 | 120.0° | 120.0° |
N | C | HC1 | HC3 | 120.0° | 120.0° |
N | C | HC2 | HC3 | 120.0° | 120.1° |
C | N | C1 | HA | 2.6° | 0.1° |
N | C1 | C2 | C3 | 0.6° | 0.0° |
N | C1 | C2 | HA | 180.0° | 179.9° |
N | C1 | C2 | C20 | 177.9° | 180.0° |
C1 | N | C | HC1 | 2.5° | 90.0° |
C1 | N | C | HC2 | 117.5° | 30.0° |
C1 | N | C | HC3 | 122.6° | 150.0° |
C8 | C3 | C2 | C1 | 177.8° | 179.7° |
C8 | C3 | C2 | C20 | 0.7° | 0.3° |
C3 | C2 | C1 | C20 | 177.2° | 180.0° |
C3 | C2 | C20 | C22 | 35.5° | 130.0° |
C3 | C2 | C20 | C21 | 145.6° | 50.3° |
C2 | C3 | C8 | H8 | 0.1° | 0.0° |
C3 | C2 | C1 | HA | 179.4° | 179.9° |
C1 | C2 | C20 | C22 | 147.9° | 50.0° |
C1 | C2 | C20 | C21 | 31.0° | 129.7° |
C2 | C20 | C22 | C21 | 179.1° | 179.7° |
C2 | C20 | C22 | N4 | 179.9° | 180.0° |
C2 | C20 | C21 | N3 | 179.5° | 179.9° |
C20 | C2 | C1 | HA | 2.2° | 0.1° |
C2 | C20 | C22 | H22 | 0.1° | 0.1° |
C2 | C20 | C21 | H21 | 0.6° | 0.0° |
C20 | C22 | N4 | H22 | 180.0° | 179.9° |
C20 | C22 | N4 | C23 | 179.8° | 180.0° |
C20 | C22 | N4 | N3 | 1.3° | 0.0° |
C22 | C20 | C21 | N3 | 0.3° | 0.4° |
C22 | C20 | C21 | H21 | 179.7° | 179.7° |
C21 | C20 | C22 | N4 | 1.0° | 0.2° |
C20 | C21 | N3 | N4 | 0.4° | 0.4° |
C20 | C21 | N3 | H21 | 180.0° | 179.9° |
C21 | C20 | C22 | H22 | 179.0° | 179.8° |
C22 | N4 | C23 | N3 | 178.8° | 180.0° |
C22 | N4 | N3 | C21 | 1.1° | 0.2° |
C22 | N4 | C23 | H231 | 178.8° | 90.0° |
C22 | N4 | C23 | H232 | 61.2° | 150.0° |
C22 | N4 | C23 | H233 | 58.8° | 30.0° |
C23 | N4 | N3 | C21 | 179.9° | 179.7° |
C23 | N4 | C22 | H22 | 0.2° | 0.1° |
N4 | C23 | H231 | H232 | 120.0° | 120.0° |
N4 | C23 | H231 | H233 | 120.0° | 120.0° |
N4 | C23 | H232 | H233 | 120.0° | 120.0° |
N3 | N4 | C22 | H22 | 178.6° | 179.9° |
N4 | N3 | C21 | H21 | 179.5° | 179.7° |
N3 | N4 | C23 | H231 | 0.0° | 90.0° |
N3 | N4 | C23 | H232 | 120.0° | 30.0° |
N3 | N4 | C23 | H233 | 120.0° | 150.0° |
H16 | C16 | N2 | H2 | 12.8° | 1.7° |
H16 | C16 | C17 | H171 | 111.2° | 144.4° |
H16 | C16 | C17 | H172 | 10.1° | 21.2° |
H2 | N2 | C19 | H191 | 29.2° | 20.7° |
H2 | N2 | C19 | H192 | 92.3° | 143.0° |
H171 | C17 | C18 | H181 | 94.1° | 159.2° |
H171 | C17 | C18 | H182 | 27.8° | 35.4° |
H172 | C17 | C18 | H181 | 27.3° | 36.0° |
H172 | C17 | C18 | H182 | 149.1° | 87.9° |
H191 | C19 | C18 | H181 | 34.0° | 37.9° |
H191 | C19 | C18 | H182 | 155.9° | 86.0° |
H192 | C19 | C18 | H181 | 87.5° | 160.2° |
H192 | C19 | C18 | H182 | 34.3° | 36.4° |
H11 | C11 | C10 | H10 | 2.8° | 0.0° |
H13 | C13 | C14 | H14 | 0.8° | 0.0° |
H6 | C6 | C5 | H5 | 1.3° | 0.1° |
HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
H231 | C23 | H232 | H233 | 120.0° | 120.1° |