4ZB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C24 | sing | 1.53Å | 1.54Å | |
C25 | C24 | sing | 1.54Å | 1.55Å | |
C25 | N21 | sing | 1.48Å | 1.48Å | |
C24 | C27 | sing | 1.51Å | 1.53Å | |
C24 | C23 | sing | 1.54Å | 1.55Å | |
N18 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
N18 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
N29 | C27 | sing | 1.35Å | 1.35Å | |
N21 | C19 | sing | 1.38Å | 1.39Å | |
N21 | C22 | sing | 1.49Å | 1.49Å | |
C27 | O28 | doub | 1.21Å | 1.23Å | |
C19 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
C23 | C22 | sing | 1.54Å | 1.55Å | |
C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
N20 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
C15 | N14 | sing | 1.39Å | 1.39Å | |
N14 | C7 | sing | 1.39Å | 1.41Å | |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.53Å | 1.53Å | |
C11 | C13 | sing | 1.53Å | 1.53Å | |
C11 | N10 | sing | 1.47Å | 1.47Å | |
N6 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
C9 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
C9 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
N10 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C4 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
C2 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
N14 | H13 | sing | 0.97Å | 1.00Å | |
C16 | H14 | sing | 1.08Å | 1.08Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
C22 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C26 | H22 | sing | 1.09Å | 1.10Å | |
C26 | H23 | sing | 1.09Å | 1.10Å | |
C26 | H24 | sing | 1.09Å | 1.10Å | |
N29 | H25 | sing | 0.97Å | 1.00Å | |
N29 | H26 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C24 | C25 | 107.6° | 110.4° |
C26 | C24 | C27 | 114.8° | 110.3° |
C26 | C24 | C23 | 108.1° | 110.3° |
C24 | C26 | H22 | 109.5° | 109.5° |
C24 | C26 | H23 | 109.5° | 109.5° |
C24 | C26 | H24 | 109.5° | 109.4° |
C24 | C25 | N21 | 105.2° | 104.6° |
C25 | C24 | C27 | 111.5° | 110.3° |
C25 | C24 | C23 | 105.5° | 105.1° |
C24 | C25 | H20 | 110.5° | 110.4° |
C24 | C25 | H21 | 110.6° | 110.4° |
C25 | N21 | C19 | 120.2° | 111.0° |
C25 | N21 | C22 | 107.3° | 104.2° |
N21 | C25 | H20 | 110.6° | 110.4° |
N21 | C25 | H21 | 110.5° | 110.4° |
C27 | C24 | C23 | 108.9° | 110.3° |
C24 | C27 | N29 | 121.4° | 120.0° |
C24 | C27 | O28 | 121.1° | 120.0° |
C24 | C23 | C22 | 102.0° | 105.0° |
C24 | C23 | H18 | 111.3° | 110.4° |
C24 | C23 | H19 | 111.3° | 110.4° |
C17 | N18 | C19 | 121.3° | 120.9° |
N18 | C17 | C16 | 119.7° | 119.3° |
N18 | C17 | H15 | 120.2° | 120.3° |
N18 | C19 | N21 | 121.9° | 119.1° |
N18 | C19 | N20 | 119.7° | 121.7° |
C17 | C16 | C15 | 118.1° | 118.5° |
C17 | C16 | H14 | 121.0° | 120.8° |
C16 | C17 | H15 | 120.1° | 120.3° |
N29 | C27 | O28 | 117.5° | 120.0° |
C27 | N29 | H25 | 120.0° | 120.0° |
C27 | N29 | H26 | 120.0° | 120.0° |
C19 | N21 | C22 | 116.5° | 111.0° |
N21 | C19 | N20 | 117.7° | 119.2° |
N21 | C22 | C23 | 101.4° | 104.6° |
N21 | C22 | H16 | 111.4° | 110.5° |
N21 | C22 | H17 | 111.5° | 110.4° |
C19 | N20 | C15 | 122.9° | 120.6° |
C23 | C22 | H16 | 111.5° | 110.4° |
C23 | C22 | H17 | 111.4° | 110.5° |
C22 | C23 | H18 | 111.3° | 110.3° |
C22 | C23 | H19 | 111.3° | 110.2° |
C16 | C15 | N20 | 118.2° | 119.1° |
C16 | C15 | N14 | 120.5° | 120.5° |
C15 | C16 | H14 | 120.9° | 120.8° |
N20 | C15 | N14 | 121.3° | 120.4° |
C15 | N14 | C7 | 127.5° | 120.0° |
C15 | N14 | H13 | 116.3° | 119.9° |
N14 | C7 | C8 | 122.1° | 119.5° |
N14 | C7 | N6 | 118.3° | 119.5° |
C7 | N14 | H13 | 116.3° | 120.1° |
C8 | C7 | N6 | 119.5° | 121.0° |
C7 | C8 | C9 | 119.4° | 118.8° |
C7 | C8 | H3 | 120.3° | 120.6° |
C7 | N6 | C5 | 123.6° | 122.3° |
C8 | C9 | N10 | 134.1° | 135.2° |
C8 | C9 | C4 | 119.2° | 118.7° |
C9 | C8 | H3 | 120.3° | 120.7° |
C12 | C11 | C13 | 115.3° | 109.5° |
C12 | C11 | N10 | 114.8° | 109.5° |
C12 | C11 | H2 | 103.6° | 109.5° |
C11 | C12 | H4 | 109.5° | 109.4° |
C11 | C12 | H5 | 109.5° | 109.5° |
C11 | C12 | H6 | 109.5° | 109.5° |
C13 | C11 | N10 | 113.5° | 109.5° |
C13 | C11 | H2 | 103.6° | 109.5° |
C11 | C13 | H7 | 109.5° | 109.5° |
C11 | C13 | H8 | 109.5° | 109.5° |
C11 | C13 | H9 | 109.5° | 109.5° |
C11 | N10 | C9 | 120.5° | 126.4° |
C11 | N10 | C2 | 132.5° | 126.3° |
N10 | C11 | H2 | 104.1° | 109.5° |
N6 | C5 | C4 | 119.9° | 120.4° |
N6 | C5 | H1 | 120.1° | 119.8° |
N10 | C9 | C4 | 106.7° | 106.1° |
C9 | N10 | C2 | 106.9° | 107.3° |
C9 | C4 | C5 | 118.2° | 118.8° |
C9 | C4 | N3 | 106.5° | 106.8° |
N10 | C2 | N3 | 109.7° | 110.1° |
N10 | C2 | C1 | 129.2° | 124.9° |
C5 | C4 | N3 | 135.2° | 134.4° |
C4 | C5 | H1 | 120.0° | 119.8° |
C4 | N3 | C2 | 110.1° | 109.7° |
N3 | C2 | C1 | 121.1° | 125.0° |
C2 | C1 | H10 | 109.5° | 109.5° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.5° |
H4 | C12 | H5 | 109.4° | 109.4° |
H4 | C12 | H6 | 109.5° | 109.5° |
H5 | C12 | H6 | 109.5° | 109.5° |
H7 | C13 | H8 | 109.4° | 109.5° |
H7 | C13 | H9 | 109.5° | 109.4° |
H8 | C13 | H9 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.4° | 109.5° |
H10 | C1 | H12 | 109.4° | 109.5° |
H11 | C1 | H12 | 109.5° | 109.5° |
H16 | C22 | H17 | 109.5° | 110.4° |
H18 | C23 | H19 | 109.5° | 110.3° |
H20 | C25 | H21 | 109.4° | 110.5° |
H22 | C26 | H23 | 109.5° | 109.5° |
H22 | C26 | H24 | 109.4° | 109.5° |
H23 | C26 | H24 | 109.4° | 109.5° |
H25 | N29 | H26 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C24 | C25 | C27 | 126.7° | 122.1° |
C26 | C24 | C25 | C23 | 115.2° | 118.9° |
C26 | C24 | C25 | N21 | 117.4° | 95.1° |
C26 | C24 | C27 | C23 | 121.3° | 122.1° |
C26 | C24 | C27 | N29 | 11.5° | 57.9° |
C26 | C24 | C27 | O28 | 169.8° | 122.1° |
C26 | C24 | C23 | C22 | 141.5° | 119.0° |
C26 | C24 | C23 | H18 | 99.7° | 0.1° |
C26 | C24 | C23 | H19 | 22.7° | 122.1° |
C26 | C24 | C25 | H20 | 1.9° | 146.1° |
C26 | C24 | C25 | H21 | 123.2° | 23.7° |
C24 | C26 | H22 | H23 | 120.1° | 120.0° |
C24 | C26 | H22 | H24 | 120.0° | 120.0° |
C24 | C26 | H23 | H24 | 120.0° | 120.0° |
C24 | C25 | N21 | H20 | 119.3° | 118.8° |
C24 | C25 | N21 | H21 | 119.4° | 118.8° |
C25 | C24 | C27 | C23 | 116.0° | 115.7° |
C25 | C24 | C27 | N29 | 134.3° | 64.4° |
C24 | C25 | N21 | C19 | 161.1° | 159.0° |
C24 | C25 | N21 | C22 | 24.8° | 39.5° |
C25 | C24 | C27 | O28 | 47.1° | 115.7° |
C25 | C24 | C23 | C22 | 26.6° | 0.0° |
C25 | C24 | C23 | H18 | 145.3° | 118.9° |
C25 | C24 | C23 | H19 | 92.2° | 118.9° |
C24 | C25 | H20 | H21 | 122.0° | 122.4° |
C25 | C24 | C26 | H22 | 180.0° | 62.9° |
C25 | C24 | C26 | H23 | 60.0° | 57.1° |
C25 | C24 | C26 | H24 | 60.0° | 177.1° |
N21 | C25 | C24 | C27 | 115.8° | 142.8° |
N21 | C25 | C24 | C23 | 2.2° | 23.8° |
C25 | N21 | C19 | N18 | 32.2° | 4.7° |
C25 | N21 | C19 | C22 | 132.5° | 115.4° |
C25 | N21 | C19 | N20 | 157.8° | 175.5° |
C25 | N21 | C22 | C23 | 41.6° | 39.5° |
C25 | N21 | C22 | H16 | 160.3° | 158.3° |
C25 | N21 | C22 | H17 | 77.1° | 79.4° |
N21 | C25 | H20 | H21 | 122.0° | 122.4° |
C24 | C27 | N29 | O28 | 178.7° | 180.0° |
C27 | C24 | C23 | C22 | 93.2° | 118.9° |
C27 | C24 | C23 | H18 | 25.5° | 122.2° |
C27 | C24 | C23 | H19 | 148.0° | 0.1° |
C27 | C24 | C25 | H20 | 124.8° | 24.0° |
C27 | C24 | C25 | H21 | 3.5° | 98.5° |
C27 | C24 | C26 | H22 | 55.2° | 59.3° |
C27 | C24 | C26 | H23 | 64.8° | 179.3° |
C27 | C24 | C26 | H24 | 175.2° | 60.7° |
C24 | C27 | N29 | H25 | 178.7° | 0.0° |
C24 | C27 | N29 | H26 | 1.3° | 180.0° |
C23 | C24 | C27 | N29 | 109.7° | 180.0° |
C24 | C23 | C22 | N21 | 41.0° | 23.9° |
C23 | C24 | C27 | O28 | 69.0° | 0.0° |
C24 | C23 | C22 | H18 | 118.8° | 119.0° |
C24 | C23 | C22 | H19 | 118.8° | 119.0° |
C24 | C23 | C22 | H16 | 159.6° | 142.7° |
C24 | C23 | C22 | H17 | 77.7° | 94.9° |
C24 | C23 | H18 | H19 | 123.5° | 122.3° |
C23 | C24 | C25 | H20 | 117.1° | 95.0° |
C23 | C24 | C25 | H21 | 121.5° | 142.6° |
C23 | C24 | C26 | H22 | 66.5° | 178.6° |
C23 | C24 | C26 | H23 | 173.5° | 58.6° |
C23 | C24 | C26 | H24 | 53.5° | 61.4° |
N18 | C17 | C16 | H15 | 180.0° | 179.9° |
C17 | N18 | C19 | N21 | 174.8° | 180.0° |
C17 | N18 | C19 | N20 | 5.0° | 0.3° |
N18 | C17 | C16 | C15 | 0.7° | 0.1° |
N18 | C17 | C16 | H14 | 179.3° | 180.0° |
C19 | N18 | C17 | C16 | 3.1° | 0.0° |
N18 | C19 | N21 | N20 | 169.9° | 179.8° |
N18 | C19 | N21 | C22 | 164.7° | 120.1° |
N18 | C19 | N20 | C15 | 4.6° | 0.6° |
C19 | N18 | C17 | H15 | 176.8° | 180.0° |
C17 | C16 | C15 | H14 | 180.0° | 179.9° |
C17 | C16 | C15 | N20 | 0.2° | 0.3° |
C17 | C16 | C15 | N14 | 178.6° | 180.0° |
C27 | N29 | H25 | H26 | 180.0° | 179.9° |
C19 | N21 | C22 | C23 | 179.7° | 159.1° |
N21 | C19 | N20 | C15 | 174.8° | 179.7° |
C19 | N21 | C22 | H16 | 61.6° | 82.2° |
C19 | N21 | C22 | H17 | 61.0° | 40.2° |
C19 | N21 | C25 | H20 | 79.6° | 40.3° |
C19 | N21 | C25 | H21 | 41.7° | 82.2° |
C22 | N21 | C19 | N20 | 25.3° | 60.1° |
N21 | C22 | C23 | H16 | 118.7° | 118.8° |
N21 | C22 | C23 | H17 | 118.7° | 118.8° |
N21 | C22 | H16 | H17 | 123.8° | 122.4° |
N21 | C22 | C23 | H18 | 159.7° | 95.1° |
N21 | C22 | C23 | H19 | 77.8° | 142.8° |
C22 | N21 | C25 | H20 | 144.1° | 79.3° |
C22 | N21 | C25 | H21 | 94.6° | 158.3° |
O28 | C27 | N29 | H25 | 0.0° | 180.0° |
O28 | C27 | N29 | H26 | 180.0° | 0.0° |
C19 | N20 | C15 | C16 | 2.2° | 0.6° |
C19 | N20 | C15 | N14 | 179.5° | 179.7° |
C23 | C22 | H16 | H17 | 123.8° | 122.5° |
C22 | C23 | H18 | H19 | 123.5° | 122.0° |
C16 | C15 | N20 | N14 | 178.4° | 179.7° |
C16 | C15 | N14 | C7 | 146.4° | 174.3° |
C16 | C15 | N14 | H13 | 33.6° | 5.6° |
C15 | C16 | C17 | H15 | 179.3° | 180.0° |
N20 | C15 | N14 | C7 | 35.3° | 5.3° |
N20 | C15 | N14 | H13 | 144.7° | 174.7° |
N20 | C15 | C16 | H14 | 179.8° | 179.7° |
C15 | N14 | C7 | H13 | 180.0° | 180.0° |
C15 | N14 | C7 | C8 | 19.3° | 174.4° |
C15 | N14 | C7 | N6 | 163.1° | 5.1° |
N14 | C15 | C16 | H14 | 1.4° | 0.0° |
N14 | C7 | C8 | N6 | 177.6° | 179.5° |
N14 | C7 | C8 | C9 | 179.2° | 180.0° |
N14 | C7 | N6 | C5 | 178.3° | 179.9° |
N14 | C7 | C8 | H3 | 0.8° | 0.5° |
C7 | C8 | C9 | H3 | 180.0° | 179.6° |
C8 | C7 | N6 | C5 | 0.7° | 0.4° |
C7 | C8 | C9 | N10 | 177.3° | 179.9° |
C7 | C8 | C9 | C4 | 2.7° | 0.1° |
C8 | C7 | N14 | H13 | 160.7° | 5.6° |
N6 | C7 | C8 | C9 | 3.3° | 0.5° |
C7 | N6 | C5 | C4 | 2.5° | 0.0° |
C7 | N6 | C5 | H1 | 177.5° | 180.0° |
N6 | C7 | C8 | H3 | 176.7° | 180.0° |
N6 | C7 | N14 | H13 | 16.9° | 174.9° |
C8 | C9 | N10 | C11 | 0.2° | 0.0° |
C8 | C9 | N10 | C4 | 180.0° | 180.0° |
C8 | C9 | N10 | C2 | 179.2° | 179.7° |
C8 | C9 | C4 | C5 | 0.3° | 0.3° |
C8 | C9 | C4 | N3 | 179.9° | 180.0° |
C12 | C11 | C13 | N10 | 135.2° | 120.0° |
C12 | C11 | C13 | H2 | 112.5° | 120.0° |
C12 | C11 | N10 | H2 | 112.6° | 120.0° |
C12 | C11 | N10 | C9 | 117.1° | 63.8° |
C12 | C11 | N10 | C2 | 64.2° | 115.8° |
C11 | C12 | H4 | H5 | 120.0° | 120.0° |
C11 | C12 | H4 | H6 | 120.0° | 120.0° |
C11 | C12 | H5 | H6 | 120.0° | 120.0° |
C12 | C11 | C13 | H7 | 180.0° | 180.0° |
C12 | C11 | C13 | H8 | 60.0° | 60.0° |
C12 | C11 | C13 | H9 | 60.0° | 60.0° |
C13 | C11 | N10 | H2 | 112.0° | 120.0° |
C13 | C11 | N10 | C9 | 107.4° | 56.2° |
C13 | C11 | N10 | C2 | 71.3° | 124.2° |
C13 | C11 | C12 | H4 | 180.0° | 65.1° |
C13 | C11 | C12 | H5 | 60.0° | 175.0° |
C13 | C11 | C12 | H6 | 60.0° | 55.0° |
C11 | C13 | H7 | H8 | 120.0° | 120.0° |
C11 | C13 | H7 | H9 | 120.0° | 120.0° |
C11 | C13 | H8 | H9 | 120.0° | 120.0° |
C11 | N10 | C9 | C2 | 179.0° | 179.7° |
C11 | N10 | C9 | C4 | 179.7° | 180.0° |
C11 | N10 | C2 | N3 | 179.7° | 179.8° |
C11 | N10 | C2 | C1 | 2.0° | 0.3° |
N10 | C11 | C12 | H4 | 45.3° | 174.9° |
N10 | C11 | C12 | H5 | 74.7° | 55.0° |
N10 | C11 | C12 | H6 | 165.3° | 65.0° |
N10 | C11 | C13 | H7 | 44.8° | 60.0° |
N10 | C11 | C13 | H8 | 164.7° | 180.0° |
N10 | C11 | C13 | H9 | 75.3° | 60.0° |
N6 | C5 | C4 | C9 | 2.9° | 0.4° |
N6 | C5 | C4 | H1 | 180.0° | 179.9° |
N6 | C5 | C4 | N3 | 177.7° | 180.0° |
N10 | C9 | C4 | C5 | 179.7° | 179.7° |
N10 | C9 | C4 | N3 | 0.2° | 0.0° |
C9 | N10 | C2 | N3 | 1.5° | 0.5° |
C9 | N10 | C2 | C1 | 179.3° | 180.0° |
C9 | N10 | C11 | H2 | 4.6° | 176.2° |
N10 | C9 | C8 | H3 | 2.7° | 0.3° |
C4 | C9 | N10 | C2 | 0.8° | 0.3° |
C9 | C4 | C5 | N3 | 179.4° | 179.7° |
C9 | C4 | N3 | C2 | 1.1° | 0.3° |
C9 | C4 | C5 | H1 | 177.1° | 179.7° |
C4 | C9 | C8 | H3 | 177.3° | 179.7° |
N10 | C2 | N3 | C4 | 1.6° | 0.5° |
N10 | C2 | N3 | C1 | 178.0° | 179.5° |
C2 | N10 | C11 | H2 | 176.8° | 4.2° |
N10 | C2 | C1 | H10 | 177.6° | 95.4° |
N10 | C2 | C1 | H11 | 62.5° | 24.6° |
N10 | C2 | C1 | H12 | 57.6° | 144.7° |
C5 | C4 | N3 | C2 | 179.4° | 180.0° |
C4 | N3 | C2 | C1 | 179.6° | 180.0° |
N3 | C4 | C5 | H1 | 2.3° | 0.0° |
N3 | C2 | C1 | H10 | 0.0° | 85.2° |
N3 | C2 | C1 | H11 | 120.0° | 154.8° |
N3 | C2 | C1 | H12 | 120.0° | 34.8° |
C2 | C1 | H10 | H11 | 120.0° | 120.0° |
C2 | C1 | H10 | H12 | 120.0° | 120.0° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
H2 | C11 | C12 | H4 | 67.5° | 54.9° |
H2 | C11 | C12 | H5 | 172.5° | 65.0° |
H2 | C11 | C12 | H6 | 52.5° | 175.0° |
H2 | C11 | C13 | H7 | 67.5° | 60.1° |
H2 | C11 | C13 | H8 | 52.5° | 60.0° |
H2 | C11 | C13 | H9 | 172.5° | 180.0° |
H4 | C12 | H5 | H6 | 120.0° | 120.0° |
H7 | C13 | H8 | H9 | 120.0° | 120.0° |
H10 | C1 | H11 | H12 | 119.9° | 120.0° |
H14 | C16 | C17 | H15 | 0.7° | 0.1° |
H16 | C22 | C23 | H18 | 81.6° | 23.7° |
H16 | C22 | C23 | H19 | 40.8° | 98.4° |
H17 | C22 | C23 | H18 | 41.0° | 146.1° |
H17 | C22 | C23 | H19 | 163.5° | 24.0° |
H22 | C26 | H23 | H24 | 119.9° | 120.0° |