7ZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C11 | sing | 1.35Å | 1.36Å | |
| O19 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N2 | sing | 1.47Å | 1.48Å | |
| O13 | S1 | doub | 1.42Å | 1.44Å | |
| N2 | C9 | sing | 1.40Å | 1.41Å | |
| N2 | S1 | sing | 1.66Å | 1.67Å | |
| C27 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| S1 | O14 | doub | 1.42Å | 1.43Å | |
| S1 | C24 | sing | 1.81Å | 1.82Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C10 | sing | 1.51Å | 1.52Å | |
| N15 | C10 | sing | 1.35Å | 1.36Å | |
| N15 | C16 | sing | 1.40Å | 1.38Å | |
| C10 | O18 | doub | 1.21Å | 1.26Å | |
| C26 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N5 | sing | 1.36Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.38Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.31Å | Aromatic |
| C4 | N20 | sing | 1.38Å | 1.40Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| N20 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C11 | O19 | 119.7° | 120.0° |
| N25 | C11 | C7 | 120.9° | 120.0° |
| C11 | N25 | H18 | 120.0° | 120.0° |
| C11 | N25 | H19 | 120.0° | 120.0° |
| O19 | C11 | C7 | 119.4° | 120.0° |
| C11 | C7 | N2 | 112.0° | 109.5° |
| C11 | C7 | H2 | 108.9° | 109.5° |
| C11 | C7 | H3 | 108.8° | 109.5° |
| C7 | N2 | C9 | 118.3° | 120.0° |
| C7 | N2 | S1 | 116.2° | 120.0° |
| N2 | C7 | H2 | 108.8° | 109.5° |
| N2 | C7 | H3 | 108.8° | 109.5° |
| O13 | S1 | N2 | 102.6° | 104.3° |
| O13 | S1 | O14 | 121.9° | 121.0° |
| O13 | S1 | C24 | 109.7° | 110.6° |
| C9 | N2 | S1 | 115.5° | 120.0° |
| N2 | C9 | C27 | 122.2° | 120.0° |
| N2 | C9 | C17 | 118.3° | 120.1° |
| N2 | S1 | O14 | 105.8° | 104.3° |
| N2 | S1 | C24 | 105.9° | 104.5° |
| C9 | C27 | C28 | 118.8° | 119.9° |
| C27 | C9 | C17 | 119.5° | 119.9° |
| C9 | C27 | H20 | 120.6° | 120.0° |
| C27 | C28 | C29 | 122.5° | 120.1° |
| C27 | C28 | H10 | 118.7° | 119.9° |
| C28 | C27 | H20 | 120.6° | 120.1° |
| C9 | C17 | C21 | 121.0° | 119.9° |
| C9 | C17 | H4 | 119.5° | 120.1° |
| O14 | S1 | C24 | 109.5° | 110.6° |
| S1 | C24 | H6 | 109.5° | 109.5° |
| S1 | C24 | H7 | 109.5° | 109.5° |
| S1 | C24 | H8 | 109.5° | 109.5° |
| C28 | C29 | C21 | 117.6° | 120.2° |
| C29 | C28 | H10 | 118.8° | 120.0° |
| C28 | C29 | H21 | 121.2° | 119.9° |
| C17 | C21 | C29 | 120.5° | 120.1° |
| C17 | C21 | C23 | 118.8° | 120.0° |
| C21 | C17 | H4 | 119.5° | 120.0° |
| C29 | C21 | C23 | 120.6° | 120.0° |
| C21 | C29 | H21 | 121.2° | 119.9° |
| C21 | C23 | C10 | 107.6° | 109.5° |
| C21 | C23 | H16 | 110.0° | 109.5° |
| C21 | C23 | H17 | 110.0° | 109.5° |
| C23 | C10 | N15 | 114.6° | 120.0° |
| C23 | C10 | O18 | 121.1° | 120.0° |
| C10 | C23 | H16 | 109.9° | 109.4° |
| C10 | C23 | H17 | 109.9° | 109.5° |
| C10 | N15 | C16 | 121.7° | 120.0° |
| N15 | C10 | O18 | 124.3° | 120.0° |
| C10 | N15 | H13 | 119.1° | 120.0° |
| N15 | C16 | C26 | 118.8° | 119.8° |
| N15 | C16 | C12 | 120.2° | 119.9° |
| C16 | N15 | H13 | 119.2° | 120.0° |
| C16 | C26 | C22 | 119.0° | 120.4° |
| C26 | C16 | C12 | 121.0° | 120.3° |
| C16 | C26 | H9 | 120.5° | 119.8° |
| C26 | C22 | C8 | 121.3° | 119.9° |
| C26 | C22 | H5 | 119.3° | 120.1° |
| C22 | C26 | H9 | 120.5° | 119.8° |
| C16 | C12 | C6 | 119.4° | 119.8° |
| C16 | C12 | H12 | 120.3° | 120.1° |
| C22 | C8 | C6 | 119.1° | 119.6° |
| C22 | C8 | N5 | 133.9° | 133.3° |
| C8 | C22 | H5 | 119.3° | 120.1° |
| C12 | C6 | C8 | 120.2° | 120.0° |
| C12 | C6 | N3 | 134.3° | 133.9° |
| C6 | C12 | H12 | 120.3° | 120.1° |
| C6 | C8 | N5 | 107.0° | 107.1° |
| C8 | C6 | N3 | 105.5° | 106.1° |
| C8 | N5 | C4 | 107.1° | 109.6° |
| C6 | N3 | C4 | 111.1° | 107.3° |
| C6 | N3 | H1 | 124.4° | 126.3° |
| N5 | C4 | N3 | 109.3° | 109.9° |
| N5 | C4 | N20 | 124.5° | 125.0° |
| N3 | C4 | N20 | 126.2° | 125.1° |
| C4 | N3 | H1 | 124.4° | 126.4° |
| C4 | N20 | H14 | 109.5° | 120.0° |
| C4 | N20 | H15 | 109.4° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.4° |
| H6 | C24 | H8 | 109.4° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H14 | N20 | H15 | 109.5° | 120.0° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | N25 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C11 | O19 | C7 | 179.5° | 180.0° |
| N25 | C11 | C7 | N2 | 105.5° | 180.0° |
| N25 | C11 | C7 | H2 | 134.1° | 60.0° |
| N25 | C11 | C7 | H3 | 14.9° | 60.0° |
| C11 | N25 | H18 | H19 | 180.0° | 180.0° |
| O19 | C11 | C7 | N2 | 75.0° | 0.0° |
| O19 | C11 | C7 | H2 | 45.4° | 120.0° |
| O19 | C11 | C7 | H3 | 164.6° | 120.0° |
| O19 | C11 | N25 | H18 | 0.0° | 180.0° |
| O19 | C11 | N25 | H19 | 180.0° | 0.0° |
| C11 | C7 | N2 | H2 | 120.4° | 120.0° |
| C11 | C7 | N2 | H3 | 120.4° | 120.0° |
| C11 | C7 | N2 | C9 | 103.1° | 85.1° |
| C11 | C7 | N2 | S1 | 112.8° | 95.0° |
| C11 | C7 | H2 | H3 | 118.9° | 120.0° |
| C7 | C11 | N25 | H18 | 179.5° | 0.0° |
| C7 | C11 | N25 | H19 | 0.5° | 180.0° |
| C7 | N2 | S1 | O13 | 40.8° | 22.2° |
| C7 | N2 | C9 | S1 | 144.4° | 180.0° |
| C7 | N2 | C9 | C27 | 141.7° | 155.0° |
| C7 | N2 | C9 | C17 | 40.2° | 24.9° |
| C7 | N2 | S1 | O14 | 169.6° | 150.0° |
| C7 | N2 | S1 | C24 | 74.2° | 94.0° |
| N2 | C7 | H2 | H3 | 118.8° | 120.0° |
| O13 | S1 | N2 | C9 | 174.0° | 157.8° |
| O13 | S1 | N2 | O14 | 128.8° | 127.8° |
| O13 | S1 | N2 | C24 | 115.0° | 116.1° |
| O13 | S1 | O14 | C24 | 129.9° | 131.5° |
| O13 | S1 | C24 | H6 | 180.0° | 76.7° |
| O13 | S1 | C24 | H7 | 60.0° | 43.3° |
| O13 | S1 | C24 | H8 | 60.0° | 163.3° |
| N2 | C9 | C27 | C17 | 178.1° | 179.9° |
| N2 | C9 | C27 | C28 | 179.3° | 180.0° |
| C9 | N2 | S1 | O14 | 45.2° | 30.0° |
| C9 | N2 | S1 | C24 | 71.0° | 86.1° |
| N2 | C9 | C17 | C21 | 179.8° | 180.0° |
| C9 | N2 | C7 | H2 | 17.3° | 155.0° |
| C9 | N2 | C7 | H3 | 136.6° | 35.0° |
| N2 | C9 | C17 | H4 | 0.2° | 0.4° |
| N2 | C9 | C27 | H20 | 0.7° | 0.0° |
| S1 | N2 | C9 | C27 | 73.9° | 25.1° |
| S1 | N2 | C9 | C17 | 104.2° | 155.0° |
| N2 | S1 | O14 | C24 | 113.7° | 111.7° |
| S1 | N2 | C7 | H2 | 126.8° | 25.0° |
| S1 | N2 | C7 | H3 | 7.6° | 145.0° |
| N2 | S1 | C24 | H6 | 69.9° | 171.7° |
| N2 | S1 | C24 | H7 | 50.1° | 68.4° |
| N2 | S1 | C24 | H8 | 170.1° | 51.6° |
| C9 | C27 | C28 | H20 | 180.0° | 180.0° |
| C9 | C27 | C28 | C29 | 0.2° | 0.4° |
| C27 | C9 | C17 | C21 | 1.6° | 0.1° |
| C27 | C9 | C17 | H4 | 178.4° | 179.7° |
| C9 | C27 | C28 | H10 | 179.8° | 179.7° |
| C28 | C27 | C9 | C17 | 1.2° | 0.1° |
| C27 | C28 | C29 | H10 | 180.0° | 179.3° |
| C27 | C28 | C29 | C21 | 0.3° | 0.7° |
| C27 | C28 | C29 | H21 | 179.7° | 180.0° |
| C9 | C17 | C21 | H4 | 180.0° | 179.6° |
| C9 | C17 | C21 | C29 | 1.0° | 0.4° |
| C9 | C17 | C21 | C23 | 179.8° | 179.7° |
| C17 | C9 | C27 | H20 | 178.8° | 179.9° |
| O14 | S1 | C24 | H6 | 43.7° | 60.0° |
| O14 | S1 | C24 | H7 | 163.7° | 180.0° |
| O14 | S1 | C24 | H8 | 76.3° | 60.0° |
| S1 | C24 | H6 | H7 | 120.0° | 120.0° |
| S1 | C24 | H6 | H8 | 120.0° | 120.0° |
| S1 | C24 | H7 | H8 | 120.0° | 120.0° |
| C28 | C29 | C21 | C17 | 0.0° | 0.7° |
| C28 | C29 | C21 | H21 | 180.0° | 179.4° |
| C28 | C29 | C21 | C23 | 179.2° | 179.4° |
| C29 | C28 | C27 | H20 | 179.8° | 179.6° |
| C17 | C21 | C29 | C23 | 179.2° | 179.9° |
| C17 | C21 | C23 | C10 | 155.4° | 90.0° |
| C17 | C21 | C23 | H16 | 84.9° | 29.9° |
| C17 | C21 | C23 | H17 | 35.7° | 150.0° |
| C17 | C21 | C29 | H21 | 180.0° | 180.0° |
| C29 | C21 | C23 | C10 | 23.8° | 90.1° |
| C29 | C21 | C17 | H4 | 179.0° | 180.0° |
| C21 | C29 | C28 | H10 | 179.7° | 180.0° |
| C29 | C21 | C23 | H16 | 95.9° | 150.0° |
| C29 | C21 | C23 | H17 | 143.5° | 29.9° |
| C21 | C23 | C10 | H16 | 119.7° | 120.0° |
| C21 | C23 | C10 | H17 | 119.7° | 120.0° |
| C21 | C23 | C10 | N15 | 122.6° | 180.0° |
| C21 | C23 | C10 | O18 | 56.3° | 0.1° |
| C23 | C21 | C17 | H4 | 0.2° | 0.1° |
| C21 | C23 | H16 | H17 | 120.9° | 120.1° |
| C23 | C21 | C29 | H21 | 0.8° | 0.0° |
| C23 | C10 | N15 | O18 | 178.9° | 179.9° |
| C23 | C10 | N15 | C16 | 179.2° | 174.8° |
| C23 | C10 | N15 | H13 | 0.8° | 5.3° |
| C10 | C23 | H16 | H17 | 120.9° | 120.0° |
| C10 | N15 | C16 | H13 | 180.0° | 180.0° |
| C10 | N15 | C16 | C26 | 130.2° | 146.6° |
| C10 | N15 | C16 | C12 | 48.2° | 33.5° |
| N15 | C10 | C23 | H16 | 2.9° | 60.0° |
| N15 | C10 | C23 | H17 | 117.7° | 60.0° |
| C16 | N15 | C10 | O18 | 0.4° | 5.3° |
| N15 | C16 | C26 | C12 | 178.4° | 179.9° |
| N15 | C16 | C26 | C22 | 178.7° | 180.0° |
| N15 | C16 | C12 | C6 | 177.4° | 180.0° |
| N15 | C16 | C26 | H9 | 1.3° | 0.0° |
| N15 | C16 | C12 | H12 | 2.6° | 0.0° |
| O18 | C10 | N15 | H13 | 179.7° | 174.6° |
| O18 | C10 | C23 | H16 | 176.0° | 120.1° |
| O18 | C10 | C23 | H17 | 63.4° | 120.0° |
| C16 | C26 | C22 | H9 | 180.0° | 180.0° |
| C16 | C26 | C22 | C8 | 1.9° | 0.0° |
| C26 | C16 | C12 | C6 | 1.0° | 0.1° |
| C16 | C26 | C22 | H5 | 178.1° | 180.0° |
| C26 | C16 | C12 | H12 | 179.0° | 180.0° |
| C26 | C16 | N15 | H13 | 49.8° | 33.4° |
| C22 | C26 | C16 | C12 | 0.3° | 0.0° |
| C26 | C22 | C8 | H5 | 180.0° | 180.0° |
| C26 | C22 | C8 | C6 | 2.2° | 0.0° |
| C26 | C22 | C8 | N5 | 179.5° | 179.7° |
| C16 | C12 | C6 | H12 | 180.0° | 180.0° |
| C16 | C12 | C6 | C8 | 0.7° | 0.0° |
| C16 | C12 | C6 | N3 | 180.0° | 180.0° |
| C12 | C16 | C26 | H9 | 179.7° | 180.0° |
| C12 | C16 | N15 | H13 | 131.8° | 146.6° |
| C22 | C8 | C6 | C12 | 0.9° | 0.0° |
| C22 | C8 | C6 | N5 | 178.7° | 179.7° |
| C22 | C8 | C6 | N3 | 178.6° | 180.0° |
| C22 | C8 | N5 | C4 | 177.8° | 179.9° |
| C8 | C22 | C26 | H9 | 178.1° | 180.0° |
| C12 | C6 | C8 | N3 | 179.5° | 180.0° |
| C12 | C6 | C8 | N5 | 179.6° | 179.7° |
| C12 | C6 | N3 | C4 | 178.9° | 180.0° |
| C12 | C6 | N3 | H1 | 1.1° | 0.3° |
| C6 | C8 | N5 | C4 | 0.6° | 0.4° |
| C8 | C6 | N3 | C4 | 0.5° | 0.0° |
| C8 | C6 | N3 | H1 | 179.5° | 179.7° |
| C6 | C8 | C22 | H5 | 177.8° | 179.9° |
| C8 | C6 | C12 | H12 | 179.3° | 180.0° |
| N5 | C8 | C6 | N3 | 0.1° | 0.3° |
| C8 | N5 | C4 | N3 | 0.9° | 0.5° |
| C8 | N5 | C4 | N20 | 179.3° | 179.6° |
| N5 | C8 | C22 | H5 | 0.5° | 0.3° |
| C6 | N3 | C4 | N5 | 0.9° | 0.3° |
| C6 | N3 | C4 | H1 | 180.0° | 179.7° |
| C6 | N3 | C4 | N20 | 179.4° | 179.8° |
| N3 | C6 | C12 | H12 | 0.0° | 0.0° |
| N5 | C4 | N3 | N20 | 179.8° | 179.9° |
| N5 | C4 | N3 | H1 | 179.1° | 180.0° |
| N5 | C4 | N20 | H14 | 0.0° | 180.0° |
| N5 | C4 | N20 | H15 | 120.0° | 0.0° |
| N3 | C4 | N20 | H14 | 179.7° | 0.1° |
| N3 | C4 | N20 | H15 | 60.3° | 180.0° |
| N20 | C4 | N3 | H1 | 0.7° | 0.1° |
| C4 | N20 | H14 | H15 | 120.0° | 180.0° |
| H5 | C22 | C26 | H9 | 1.9° | 0.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H10 | C28 | C27 | H20 | 0.2° | 0.3° |
| H10 | C28 | C29 | H21 | 0.3° | 0.7° |
