3U1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N13 | N14 | sing | 1.40Å | 1.35Å | Aromatic |
N13 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
N14 | C15 | doub | 1.31Å | 1.35Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
C12 | C31 | sing | 1.41Å | 1.38Å | Aromatic |
C11 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
C17 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C31 | sing | 1.47Å | 1.44Å | Aromatic |
C15 | C16 | sing | 1.48Å | 1.40Å | |
N18 | C19 | sing | 1.32Å | 1.35Å | Aromatic |
C31 | C32 | doub | 1.39Å | 1.44Å | Aromatic |
C16 | N30 | doub | 1.33Å | 1.35Å | Aromatic |
C10 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C32 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
N30 | C20 | sing | 1.32Å | 1.36Å | Aromatic |
C09 | C08 | sing | 1.48Å | 1.43Å | |
C20 | O21 | sing | 1.36Å | 1.43Å | |
F07 | C06 | sing | 1.35Å | 1.34Å | |
C08 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
C08 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
O21 | C22 | sing | 1.43Å | 1.45Å | |
F01 | C02 | sing | 1.35Å | 1.34Å | |
C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.53Å | 1.54Å | |
C22 | C27 | sing | 1.53Å | 1.48Å | |
C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | N24 | sing | 1.47Å | 1.48Å | |
C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C27 | C29 | sing | 1.53Å | 1.52Å | |
C27 | C28 | sing | 1.53Å | 1.52Å | |
C27 | C26 | sing | 1.53Å | 1.48Å | |
C29 | C28 | sing | 1.53Å | 1.52Å | |
N24 | C25 | sing | 1.47Å | 1.48Å | |
C26 | C25 | sing | 1.53Å | 1.53Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
N13 | H6 | sing | 0.97Å | 1.00Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C23 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H11 | sing | 1.09Å | 1.10Å | |
N24 | H12 | sing | 1.01Å | 1.00Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C26 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C28 | H18 | sing | 1.09Å | 1.10Å | |
C28 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C32 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N14 | N13 | C12 | 108.6° | 109.3° |
N13 | N14 | C15 | 110.1° | 110.0° |
N14 | N13 | H6 | 125.7° | 125.3° |
N13 | C12 | C11 | 131.2° | 133.4° |
N13 | C12 | C31 | 108.4° | 106.9° |
C12 | N13 | H6 | 125.7° | 125.4° |
N14 | C15 | C31 | 107.1° | 107.6° |
N14 | C15 | C16 | 123.8° | 126.2° |
C11 | C12 | C31 | 120.4° | 119.7° |
C12 | C11 | C10 | 120.3° | 120.2° |
C12 | C11 | H5 | 119.9° | 119.9° |
C12 | C31 | C15 | 105.8° | 106.3° |
C12 | C31 | C32 | 119.5° | 119.9° |
C11 | C10 | C09 | 121.3° | 120.6° |
C11 | C10 | H4 | 119.3° | 119.7° |
C10 | C11 | H5 | 119.9° | 120.0° |
N18 | C17 | C16 | 121.3° | 120.0° |
C17 | N18 | C19 | 118.9° | 120.2° |
N18 | C17 | H7 | 119.4° | 120.1° |
C17 | C16 | C15 | 120.2° | 120.1° |
C17 | C16 | N30 | 119.2° | 119.8° |
C16 | C17 | H7 | 119.3° | 120.0° |
C31 | C15 | C16 | 129.1° | 126.2° |
C15 | C31 | C32 | 134.7° | 133.8° |
C15 | C16 | N30 | 120.6° | 120.1° |
N18 | C19 | C20 | 120.5° | 120.2° |
N18 | C19 | H8 | 119.8° | 119.9° |
C31 | C32 | C09 | 120.6° | 119.4° |
C31 | C32 | H22 | 119.7° | 120.4° |
C16 | N30 | C20 | 120.1° | 119.8° |
C10 | C09 | C32 | 117.9° | 120.2° |
C10 | C09 | C08 | 118.6° | 119.9° |
C09 | C10 | H4 | 119.4° | 119.7° |
C19 | C20 | N30 | 120.0° | 120.0° |
C19 | C20 | O21 | 118.1° | 120.0° |
C20 | C19 | H8 | 119.7° | 120.0° |
C32 | C09 | C08 | 123.5° | 120.0° |
C09 | C32 | H22 | 119.6° | 120.2° |
N30 | C20 | O21 | 121.8° | 120.0° |
C09 | C08 | C06 | 121.1° | 120.1° |
C09 | C08 | C02 | 121.4° | 120.1° |
C20 | O21 | C22 | 115.7° | 117.0° |
F07 | C06 | C08 | 120.9° | 120.1° |
F07 | C06 | C05 | 117.8° | 120.1° |
C06 | C08 | C02 | 117.5° | 119.7° |
C08 | C06 | C05 | 121.3° | 119.8° |
C08 | C02 | F01 | 120.7° | 120.0° |
C08 | C02 | C03 | 121.2° | 119.8° |
C06 | C05 | C04 | 120.0° | 120.1° |
C06 | C05 | H3 | 120.0° | 120.0° |
O21 | C22 | C23 | 112.0° | 109.6° |
O21 | C22 | C27 | 105.2° | 109.6° |
O21 | C22 | H9 | 109.6° | 109.6° |
F01 | C02 | C03 | 118.1° | 120.1° |
C02 | C03 | C04 | 120.4° | 120.2° |
C02 | C03 | H1 | 119.8° | 119.9° |
C23 | C22 | C27 | 112.5° | 108.6° |
C22 | C23 | N24 | 114.9° | 109.5° |
C23 | C22 | H9 | 108.4° | 109.6° |
C22 | C23 | H10 | 108.1° | 109.5° |
C22 | C23 | H11 | 108.1° | 109.5° |
C22 | C27 | C29 | 127.3° | 117.8° |
C22 | C27 | C28 | 122.3° | 117.8° |
C22 | C27 | C26 | 112.0° | 114.8° |
C27 | C22 | H9 | 109.2° | 109.7° |
C05 | C04 | C03 | 119.5° | 120.3° |
C05 | C04 | H2 | 120.3° | 119.9° |
C04 | C05 | H3 | 120.0° | 119.9° |
C23 | N24 | C25 | 114.0° | 111.6° |
N24 | C23 | H10 | 108.1° | 109.5° |
N24 | C23 | H11 | 108.1° | 109.5° |
C23 | N24 | H12 | 108.3° | 111.0° |
C04 | C03 | H1 | 119.8° | 119.9° |
C03 | C04 | H2 | 120.3° | 119.9° |
C29 | C27 | C28 | 60.0° | 60.1° |
C29 | C27 | C26 | 111.7° | 117.8° |
C27 | C29 | C28 | 60.0° | 59.9° |
C27 | C29 | H20 | 120.0° | 117.5° |
C27 | C29 | H21 | 120.0° | 117.5° |
C28 | C27 | C26 | 114.3° | 117.9° |
C27 | C28 | C29 | 60.0° | 60.0° |
C27 | C28 | H18 | 120.0° | 117.5° |
C27 | C28 | H19 | 120.0° | 117.5° |
C27 | C26 | C25 | 110.4° | 108.6° |
C27 | C26 | H16 | 109.3° | 109.6° |
C27 | C26 | H17 | 109.3° | 109.7° |
C29 | C28 | H18 | 120.0° | 117.5° |
C29 | C28 | H19 | 120.0° | 117.5° |
C28 | C29 | H20 | 120.0° | 117.6° |
C28 | C29 | H21 | 120.0° | 117.5° |
N24 | C25 | C26 | 111.2° | 109.4° |
C25 | N24 | H12 | 108.3° | 111.0° |
N24 | C25 | H14 | 109.0° | 109.5° |
N24 | C25 | H15 | 109.0° | 109.5° |
C26 | C25 | H14 | 109.1° | 109.5° |
C26 | C25 | H15 | 109.0° | 109.5° |
C25 | C26 | H16 | 109.2° | 109.6° |
C25 | C26 | H17 | 109.3° | 109.6° |
H10 | C23 | H11 | 109.5° | 109.5° |
H14 | C25 | H15 | 109.5° | 109.5° |
H16 | C26 | H17 | 109.4° | 109.6° |
H18 | C28 | H19 | 109.5° | 115.5° |
H20 | C29 | H21 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N14 | N13 | C12 | H6 | 180.0° | 180.0° |
N14 | N13 | C12 | C11 | 179.4° | 180.0° |
N14 | N13 | C12 | C31 | 0.6° | 0.0° |
N13 | N14 | C15 | C31 | 0.5° | 0.0° |
N13 | N14 | C15 | C16 | 178.3° | 180.0° |
C12 | N13 | N14 | C15 | 0.0° | 0.0° |
N13 | C12 | C11 | C31 | 178.7° | 179.9° |
N13 | C12 | C11 | C10 | 178.8° | 180.0° |
N13 | C12 | C31 | C15 | 0.9° | 0.0° |
N13 | C12 | C31 | C32 | 179.4° | 179.8° |
N13 | C12 | C11 | H5 | 1.2° | 0.0° |
N14 | C15 | C31 | C12 | 0.9° | 0.0° |
N14 | C15 | C16 | C17 | 6.5° | 24.8° |
N14 | C15 | C31 | C16 | 177.6° | 180.0° |
N14 | C15 | C31 | C32 | 179.5° | 179.7° |
N14 | C15 | C16 | N30 | 170.6° | 155.0° |
C15 | N14 | N13 | H6 | 180.0° | 180.0° |
C12 | C11 | C10 | H5 | 180.0° | 180.0° |
C11 | C12 | C31 | C15 | 179.9° | 180.0° |
C11 | C12 | C31 | C32 | 0.4° | 0.3° |
C12 | C11 | C10 | C09 | 0.4° | 0.0° |
C12 | C11 | C10 | H4 | 179.7° | 180.0° |
C11 | C12 | N13 | H6 | 0.6° | 0.0° |
C31 | C12 | C11 | C10 | 0.1° | 0.0° |
C12 | C31 | C15 | C32 | 179.7° | 179.7° |
C12 | C31 | C15 | C16 | 178.5° | 180.0° |
C12 | C31 | C32 | C09 | 0.2° | 0.5° |
C31 | C12 | C11 | H5 | 179.9° | 180.0° |
C31 | C12 | N13 | H6 | 179.4° | 179.9° |
C12 | C31 | C32 | H22 | 179.7° | 180.0° |
C11 | C10 | C09 | H4 | 180.0° | 180.0° |
C11 | C10 | C09 | C32 | 0.5° | 0.2° |
C11 | C10 | C09 | C08 | 180.0° | 180.0° |
N18 | C17 | C16 | H7 | 180.0° | 180.0° |
N18 | C17 | C16 | C15 | 178.7° | 180.0° |
N18 | C17 | C16 | N30 | 1.6° | 0.2° |
C17 | N18 | C19 | C20 | 0.0° | 0.1° |
C17 | N18 | C19 | H8 | 179.9° | 180.0° |
C17 | C16 | C15 | C31 | 176.2° | 155.2° |
C17 | C16 | C15 | N30 | 177.1° | 179.8° |
C16 | C17 | N18 | C19 | 0.9° | 0.1° |
C17 | C16 | N30 | C20 | 1.3° | 0.4° |
C31 | C15 | C16 | N30 | 6.7° | 25.0° |
C15 | C31 | C32 | C09 | 179.9° | 179.8° |
C15 | C31 | C32 | H22 | 0.1° | 0.3° |
C16 | C15 | C31 | C32 | 1.8° | 0.3° |
C15 | C16 | N30 | C20 | 178.5° | 179.8° |
C15 | C16 | C17 | H7 | 1.3° | 0.0° |
N18 | C19 | C20 | H8 | 180.0° | 179.9° |
N18 | C19 | C20 | N30 | 0.2° | 0.2° |
N18 | C19 | C20 | O21 | 179.4° | 180.0° |
C19 | N18 | C17 | H7 | 179.1° | 179.9° |
C31 | C32 | C09 | C10 | 0.2° | 0.5° |
C31 | C32 | C09 | H22 | 180.0° | 179.5° |
C31 | C32 | C09 | C08 | 179.7° | 179.8° |
C16 | N30 | C20 | C19 | 0.5° | 0.4° |
C16 | N30 | C20 | O21 | 180.0° | 179.8° |
N30 | C16 | C17 | H7 | 178.4° | 179.8° |
C10 | C09 | C32 | C08 | 179.5° | 179.8° |
C10 | C09 | C08 | C06 | 39.5° | 65.0° |
C10 | C09 | C08 | C02 | 139.5° | 115.6° |
C09 | C10 | C11 | H5 | 179.6° | 180.0° |
C10 | C09 | C32 | H22 | 179.8° | 180.0° |
C19 | C20 | N30 | O21 | 179.5° | 179.8° |
C19 | C20 | O21 | C22 | 179.7° | 180.0° |
C32 | C09 | C08 | C06 | 141.1° | 115.2° |
C32 | C09 | C08 | C02 | 40.0° | 64.2° |
C32 | C09 | C10 | H4 | 179.5° | 179.8° |
N30 | C20 | O21 | C22 | 0.2° | 0.3° |
N30 | C20 | C19 | H8 | 179.8° | 179.8° |
C09 | C08 | C06 | F07 | 0.9° | 0.3° |
C09 | C08 | C06 | C02 | 179.0° | 179.4° |
C09 | C08 | C06 | C05 | 179.5° | 180.0° |
C09 | C08 | C02 | F01 | 1.1° | 0.3° |
C09 | C08 | C02 | C03 | 179.6° | 180.0° |
C08 | C09 | C10 | H4 | 0.0° | 0.0° |
C08 | C09 | C32 | H22 | 0.4° | 0.3° |
C20 | O21 | C22 | C23 | 101.7° | 90.0° |
C20 | O21 | C22 | C27 | 135.8° | 150.9° |
O21 | C20 | C19 | H8 | 0.6° | 0.0° |
C20 | O21 | C22 | H9 | 18.6° | 30.4° |
F07 | C06 | C08 | C05 | 179.6° | 179.7° |
F07 | C06 | C08 | C02 | 179.9° | 179.7° |
F07 | C06 | C05 | C04 | 179.9° | 179.9° |
F07 | C06 | C05 | H3 | 0.1° | 0.0° |
C06 | C08 | C02 | F01 | 180.0° | 179.7° |
C06 | C08 | C02 | C03 | 0.6° | 0.6° |
C08 | C06 | C05 | C04 | 0.3° | 0.3° |
C08 | C06 | C05 | H3 | 179.7° | 179.7° |
C02 | C08 | C06 | C05 | 0.5° | 0.6° |
C08 | C02 | F01 | C03 | 179.4° | 179.7° |
C08 | C02 | C03 | C04 | 0.5° | 0.3° |
C08 | C02 | C03 | H1 | 179.5° | 179.7° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.1° | 0.1° |
C06 | C05 | C04 | H2 | 179.9° | 180.0° |
O21 | C22 | C23 | C27 | 118.3° | 119.7° |
O21 | C22 | C23 | H9 | 121.0° | 120.4° |
O21 | C22 | C27 | H9 | 117.5° | 120.4° |
O21 | C22 | C23 | N24 | 74.5° | 175.3° |
O21 | C22 | C27 | C29 | 73.4° | 25.7° |
O21 | C22 | C27 | C28 | 148.3° | 43.3° |
O21 | C22 | C27 | C26 | 70.4° | 171.2° |
O21 | C22 | C23 | H10 | 164.7° | 64.7° |
O21 | C22 | C23 | H11 | 46.3° | 55.3° |
F01 | C02 | C03 | C04 | 179.8° | 180.0° |
F01 | C02 | C03 | H1 | 0.2° | 0.0° |
C02 | C03 | C04 | C05 | 0.2° | 0.1° |
C02 | C03 | C04 | H1 | 180.0° | 180.0° |
C02 | C03 | C04 | H2 | 179.8° | 180.0° |
C23 | C22 | C27 | H9 | 120.3° | 119.8° |
C22 | C23 | N24 | H10 | 120.8° | 120.0° |
C22 | C23 | N24 | H11 | 120.8° | 120.0° |
C23 | C22 | C27 | C29 | 164.4° | 94.0° |
C23 | C22 | C27 | C28 | 89.5° | 163.0° |
C23 | C22 | C27 | C26 | 51.8° | 51.4° |
C22 | C23 | N24 | C25 | 43.6° | 64.9° |
C22 | C23 | H10 | H11 | 117.5° | 120.0° |
C22 | C23 | N24 | H12 | 164.2° | 59.5° |
C27 | C22 | C23 | N24 | 43.8° | 55.6° |
C22 | C27 | C29 | C28 | 109.7° | 107.8° |
C22 | C27 | C29 | C26 | 143.9° | 144.4° |
C22 | C27 | C28 | C26 | 140.5° | 144.5° |
C22 | C27 | C26 | C25 | 59.2° | 51.4° |
C27 | C22 | C23 | H10 | 77.0° | 175.6° |
C27 | C22 | C23 | H11 | 164.6° | 64.4° |
C22 | C27 | C26 | H16 | 60.9° | 68.3° |
C22 | C27 | C26 | H17 | 179.4° | 171.2° |
C22 | C27 | C28 | H18 | 8.0° | 0.3° |
C22 | C27 | C28 | H19 | 133.0° | 144.7° |
C22 | C27 | C29 | H20 | 140.9° | 144.7° |
C22 | C27 | C29 | H21 | 0.2° | 0.4° |
C05 | C04 | C03 | H2 | 180.0° | 179.9° |
C05 | C04 | C03 | H1 | 179.8° | 180.0° |
C23 | N24 | C25 | H12 | 120.6° | 124.4° |
C23 | N24 | C25 | C26 | 50.2° | 64.8° |
N24 | C23 | C22 | H9 | 164.6° | 64.3° |
N24 | C23 | H10 | H11 | 117.5° | 120.0° |
C23 | N24 | C25 | H14 | 70.1° | 175.2° |
C23 | N24 | C25 | H15 | 170.4° | 55.1° |
C03 | C04 | C05 | H3 | 179.9° | 180.0° |
C29 | C27 | C28 | C26 | 102.0° | 107.7° |
C27 | C29 | C28 | H20 | 109.5° | 107.5° |
C27 | C29 | C28 | H21 | 109.4° | 107.5° |
C29 | C27 | C26 | C25 | 151.1° | 94.0° |
C29 | C27 | C22 | H9 | 44.1° | 146.1° |
C29 | C27 | C26 | H16 | 88.8° | 146.2° |
C29 | C27 | C26 | H17 | 30.9° | 25.8° |
C29 | C27 | C28 | H18 | 109.5° | 107.5° |
C29 | C27 | C28 | H19 | 109.5° | 107.5° |
C27 | C29 | H20 | H21 | 144.7° | 145.7° |
C28 | C27 | C26 | C25 | 85.3° | 163.0° |
C28 | C27 | C22 | H9 | 30.8° | 77.2° |
C28 | C27 | C26 | H16 | 154.5° | 77.2° |
C28 | C27 | C26 | H17 | 34.8° | 43.2° |
C27 | C28 | H18 | H19 | 144.7° | 145.7° |
C27 | C26 | C25 | N24 | 57.8° | 55.6° |
C27 | C26 | C25 | H16 | 120.2° | 119.7° |
C27 | C26 | C25 | H17 | 120.2° | 119.9° |
C26 | C27 | C22 | H9 | 172.1° | 68.4° |
C27 | C26 | C25 | H14 | 62.4° | 175.6° |
C27 | C26 | C25 | H15 | 178.1° | 64.4° |
C27 | C26 | H16 | H17 | 119.6° | 120.5° |
C26 | C27 | C28 | H18 | 148.5° | 144.8° |
C26 | C27 | C28 | H19 | 7.5° | 0.2° |
C26 | C27 | C29 | H20 | 3.1° | 0.3° |
C26 | C27 | C29 | H21 | 144.1° | 144.7° |
C29 | C28 | H18 | H19 | 144.7° | 145.7° |
C28 | C29 | H20 | H21 | 144.8° | 145.7° |
N24 | C25 | C26 | H14 | 120.3° | 120.0° |
N24 | C25 | C26 | H15 | 120.3° | 120.0° |
C25 | N24 | C23 | H10 | 77.2° | 175.2° |
C25 | N24 | C23 | H11 | 164.3° | 55.1° |
N24 | C25 | H14 | H15 | 119.2° | 120.0° |
N24 | C25 | C26 | H16 | 62.3° | 64.1° |
N24 | C25 | C26 | H17 | 178.0° | 175.5° |
C26 | C25 | N24 | H12 | 170.8° | 59.5° |
C26 | C25 | H14 | H15 | 119.2° | 120.0° |
C25 | C26 | H16 | H17 | 119.6° | 120.4° |
H1 | C03 | C04 | H2 | 0.2° | 0.1° |
H2 | C04 | C05 | H3 | 0.1° | 0.1° |
H4 | C10 | C11 | H5 | 0.4° | 0.0° |
H9 | C22 | C23 | H10 | 43.8° | 55.7° |
H9 | C22 | C23 | H11 | 74.7° | 175.7° |
H10 | C23 | N24 | H12 | 43.4° | 60.5° |
H11 | C23 | N24 | H12 | 75.0° | 179.5° |
H12 | N24 | C25 | H14 | 50.5° | 60.5° |
H12 | N24 | C25 | H15 | 69.0° | 179.5° |
H14 | C25 | C26 | H16 | 177.4° | 55.9° |
H14 | C25 | C26 | H17 | 57.7° | 64.5° |
H15 | C25 | C26 | H16 | 58.0° | 175.9° |
H15 | C25 | C26 | H17 | 61.7° | 55.5° |
H18 | C28 | C29 | H20 | 141.1° | 145.0° |
H18 | C28 | C29 | H21 | 0.0° | 0.0° |
H19 | C28 | C29 | H20 | 0.0° | 0.0° |
H19 | C28 | C29 | H21 | 141.1° | 145.0° |