6U1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | sing | 1.37Å | 1.36Å | Aromatic |
| N23 | C25 | sing | 1.37Å | 1.36Å | Aromatic |
| N30 | C25 | doub | 1.33Å | 1.32Å | Aromatic |
| N30 | C29 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.35Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.47Å | 1.46Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.47Å | |
| C26 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.34Å | Aromatic |
| C19 | S20 | sing | 1.76Å | 1.75Å | Aromatic |
| C18 | N17 | sing | 1.33Å | 1.31Å | Aromatic |
| N17 | C16 | doub | 1.29Å | 1.29Å | Aromatic |
| S20 | C16 | sing | 1.71Å | 1.70Å | Aromatic |
| C16 | N15 | sing | 1.39Å | 1.39Å | |
| N15 | C13 | sing | 1.35Å | 1.35Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.40Å | |
| N5 | S2 | sing | 1.66Å | 1.67Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| S2 | C1 | sing | 1.81Å | 1.82Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| N23 | H24 | sing | 0.97Å | 1.00Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N23 | C25 | 110.3° | 110.2° |
| N23 | C22 | C21 | 109.3° | 109.7° |
| N23 | C22 | H14 | 125.4° | 125.1° |
| C22 | N23 | H24 | 124.8° | 124.8° |
| N23 | C25 | N30 | 132.4° | 133.0° |
| N23 | C25 | C26 | 107.5° | 107.2° |
| C25 | N23 | H24 | 124.9° | 124.9° |
| C25 | N30 | C29 | 121.1° | 121.7° |
| N30 | C25 | C26 | 120.1° | 119.8° |
| N30 | C29 | C28 | 122.1° | 121.6° |
| N30 | C29 | H16 | 118.9° | 119.3° |
| C22 | C21 | C26 | 107.0° | 106.6° |
| C22 | C21 | C18 | 126.6° | 126.7° |
| C21 | C22 | H14 | 125.4° | 125.2° |
| C25 | C26 | C21 | 105.9° | 106.2° |
| C25 | C26 | C27 | 119.6° | 119.5° |
| C29 | C28 | C27 | 118.7° | 119.3° |
| C29 | C28 | H9 | 120.7° | 120.3° |
| C28 | C29 | H16 | 119.0° | 119.2° |
| C26 | C21 | C18 | 126.2° | 126.7° |
| C21 | C26 | C27 | 134.5° | 134.3° |
| C21 | C18 | C19 | 122.9° | 122.9° |
| C21 | C18 | N17 | 122.7° | 122.9° |
| C26 | C27 | C28 | 118.3° | 118.1° |
| C26 | C27 | H15 | 120.9° | 120.9° |
| C27 | C28 | H9 | 120.6° | 120.3° |
| C28 | C27 | H15 | 120.9° | 121.0° |
| C18 | C19 | S20 | 108.6° | 108.1° |
| C19 | C18 | N17 | 113.9° | 114.1° |
| C18 | C19 | H13 | 125.7° | 126.0° |
| C19 | S20 | C16 | 89.8° | 90.5° |
| S20 | C19 | H13 | 125.7° | 126.0° |
| C18 | N17 | C16 | 117.0° | 116.9° |
| N17 | C16 | S20 | 110.6° | 110.4° |
| N17 | C16 | N15 | 122.3° | 124.8° |
| S20 | C16 | N15 | 127.0° | 124.8° |
| C16 | N15 | C13 | 126.0° | 120.0° |
| C16 | N15 | H12 | 117.0° | 120.0° |
| N15 | C13 | O14 | 121.3° | 120.0° |
| N15 | C13 | C12 | 117.0° | 120.0° |
| C13 | N15 | H12 | 117.0° | 119.9° |
| O14 | C13 | C12 | 121.7° | 120.0° |
| C13 | C12 | C10 | 107.3° | 109.5° |
| C13 | C12 | H7 | 110.0° | 109.4° |
| C13 | C12 | H8 | 110.0° | 109.5° |
| C12 | C10 | C9 | 120.7° | 119.9° |
| C12 | C10 | C11 | 118.0° | 120.0° |
| C10 | C12 | H7 | 110.0° | 109.5° |
| C10 | C12 | H8 | 110.0° | 109.5° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C10 | C9 | C8 | 118.5° | 120.1° |
| C10 | C9 | H5 | 120.7° | 120.0° |
| C10 | C11 | C6 | 120.9° | 119.9° |
| C10 | C11 | H6 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.5° | 120.1° |
| C9 | C8 | H4 | 119.8° | 120.0° |
| C8 | C9 | H5 | 120.7° | 119.9° |
| C11 | C6 | C7 | 118.0° | 119.8° |
| C11 | C6 | N5 | 118.3° | 120.1° |
| C6 | C11 | H6 | 119.5° | 120.0° |
| C8 | C7 | C6 | 121.0° | 119.9° |
| C7 | C8 | H4 | 119.8° | 119.9° |
| C8 | C7 | H11 | 119.5° | 120.0° |
| C7 | C6 | N5 | 123.7° | 120.1° |
| C6 | C7 | H11 | 119.5° | 120.1° |
| C6 | N5 | S2 | 121.6° | 120.0° |
| C6 | N5 | H10 | 106.3° | 120.0° |
| N5 | S2 | O4 | 104.6° | 104.3° |
| N5 | S2 | C1 | 107.8° | 104.5° |
| N5 | S2 | O3 | 104.3° | 104.3° |
| S2 | N5 | H10 | 106.4° | 119.9° |
| O4 | S2 | C1 | 109.8° | 110.6° |
| O4 | S2 | O3 | 122.0° | 121.0° |
| C1 | S2 | O3 | 107.5° | 110.5° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H2 | 109.5° | 109.5° |
| S2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N23 | C25 | H24 | 180.0° | 179.9° |
| C22 | N23 | C25 | N30 | 179.4° | 179.9° |
| N23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C22 | N23 | C25 | C26 | 1.1° | 0.4° |
| N23 | C22 | C21 | C26 | 1.8° | 0.1° |
| N23 | C22 | C21 | C18 | 177.4° | 179.7° |
| N23 | C25 | N30 | C26 | 179.4° | 179.5° |
| N23 | C25 | N30 | C29 | 177.7° | 179.5° |
| C25 | N23 | C22 | C21 | 1.9° | 0.2° |
| N23 | C25 | C26 | C21 | 0.1° | 0.4° |
| N23 | C25 | C26 | C27 | 179.7° | 179.6° |
| C25 | N23 | C22 | H14 | 178.2° | 179.7° |
| C25 | N30 | C29 | C28 | 3.0° | 0.1° |
| N30 | C25 | C26 | C21 | 179.5° | 180.0° |
| N30 | C25 | C26 | C27 | 0.8° | 0.0° |
| N30 | C25 | N23 | H24 | 0.6° | 0.3° |
| C25 | N30 | C29 | H16 | 177.0° | 180.0° |
| C29 | N30 | C25 | C26 | 2.9° | 0.0° |
| N30 | C29 | C28 | H16 | 180.0° | 179.9° |
| N30 | C29 | C28 | C27 | 0.9° | 0.1° |
| N30 | C29 | C28 | H9 | 179.1° | 180.0° |
| C22 | C21 | C26 | C25 | 1.2° | 0.3° |
| C22 | C21 | C26 | C18 | 175.6° | 179.7° |
| C22 | C21 | C26 | C27 | 178.5° | 179.7° |
| C22 | C21 | C18 | C19 | 9.7° | 0.6° |
| C22 | C21 | C18 | N17 | 178.8° | 179.6° |
| C21 | C22 | N23 | H24 | 178.1° | 180.0° |
| C25 | C26 | C21 | C27 | 179.7° | 180.0° |
| C25 | C26 | C21 | C18 | 176.7° | 180.0° |
| C25 | C26 | C27 | C28 | 1.2° | 0.0° |
| C26 | C25 | N23 | H24 | 178.9° | 179.8° |
| C25 | C26 | C27 | H15 | 178.8° | 179.9° |
| C29 | C28 | C27 | C26 | 1.1° | 0.0° |
| C29 | C28 | C27 | H9 | 180.0° | 179.9° |
| C29 | C28 | C27 | H15 | 178.9° | 179.9° |
| C21 | C26 | C27 | C28 | 178.4° | 180.0° |
| C26 | C21 | C18 | C19 | 165.1° | 179.8° |
| C26 | C21 | C18 | N17 | 6.4° | 0.1° |
| C26 | C21 | C22 | H14 | 178.2° | 180.0° |
| C21 | C26 | C27 | H15 | 1.6° | 0.1° |
| C18 | C21 | C26 | C27 | 2.9° | 0.1° |
| C21 | C18 | C19 | N17 | 172.2° | 179.7° |
| C21 | C18 | C19 | S20 | 174.0° | 179.7° |
| C21 | C18 | N17 | C16 | 174.8° | 180.0° |
| C21 | C18 | C19 | H13 | 5.9° | 0.2° |
| C18 | C21 | C22 | H14 | 2.6° | 0.4° |
| C26 | C27 | C28 | H15 | 180.0° | 179.9° |
| C26 | C27 | C28 | H9 | 178.8° | 179.9° |
| C27 | C28 | C29 | H16 | 179.1° | 180.0° |
| C18 | C19 | S20 | H13 | 180.0° | 180.0° |
| C19 | C18 | N17 | C16 | 2.6° | 0.2° |
| C18 | C19 | S20 | C16 | 0.6° | 0.2° |
| S20 | C19 | C18 | N17 | 1.9° | 0.0° |
| C19 | S20 | C16 | N17 | 0.7° | 0.3° |
| C19 | S20 | C16 | N15 | 179.3° | 179.9° |
| C18 | N17 | C16 | S20 | 2.0° | 0.4° |
| C18 | N17 | C16 | N15 | 179.3° | 180.0° |
| N17 | C18 | C19 | H13 | 178.1° | 180.0° |
| N17 | C16 | S20 | N15 | 178.6° | 179.6° |
| N17 | C16 | N15 | C13 | 174.0° | 180.0° |
| N17 | C16 | N15 | H12 | 6.0° | 0.0° |
| S20 | C16 | N15 | C13 | 7.6° | 0.5° |
| S20 | C16 | N15 | H12 | 172.4° | 179.6° |
| C16 | S20 | C19 | H13 | 179.3° | 179.9° |
| C16 | N15 | C13 | H12 | 180.0° | 180.0° |
| C16 | N15 | C13 | O14 | 1.0° | 0.0° |
| C16 | N15 | C13 | C12 | 179.8° | 180.0° |
| N15 | C13 | O14 | C12 | 178.8° | 180.0° |
| N15 | C13 | C12 | C10 | 116.5° | 180.0° |
| N15 | C13 | C12 | H7 | 3.2° | 60.0° |
| N15 | C13 | C12 | H8 | 123.8° | 60.0° |
| O14 | C13 | C12 | C10 | 62.4° | 0.0° |
| O14 | C13 | C12 | H7 | 178.0° | 120.0° |
| O14 | C13 | C12 | H8 | 57.3° | 120.0° |
| O14 | C13 | N15 | H12 | 179.0° | 180.0° |
| C13 | C12 | C10 | H7 | 119.7° | 119.9° |
| C13 | C12 | C10 | H8 | 119.7° | 120.0° |
| C13 | C12 | C10 | C9 | 96.7° | 90.1° |
| C13 | C12 | C10 | C11 | 80.0° | 90.0° |
| C13 | C12 | H7 | H8 | 121.0° | 120.0° |
| C12 | C13 | N15 | H12 | 0.2° | 0.0° |
| C12 | C10 | C9 | C11 | 176.6° | 179.9° |
| C12 | C10 | C9 | C8 | 177.3° | 179.7° |
| C12 | C10 | C11 | C6 | 176.5° | 180.0° |
| C12 | C10 | C9 | H5 | 2.7° | 0.2° |
| C12 | C10 | C11 | H6 | 3.5° | 0.1° |
| C10 | C12 | H7 | H8 | 121.0° | 120.1° |
| C10 | C9 | C8 | H5 | 180.0° | 179.5° |
| C9 | C10 | C11 | C6 | 0.2° | 0.1° |
| C10 | C9 | C8 | C7 | 0.6° | 0.5° |
| C10 | C9 | C8 | H4 | 179.4° | 180.0° |
| C9 | C10 | C11 | H6 | 179.8° | 180.0° |
| C9 | C10 | C12 | H7 | 23.0° | 150.0° |
| C9 | C10 | C12 | H8 | 143.6° | 30.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.2° |
| C10 | C11 | C6 | H6 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 1.1° | 0.1° |
| C10 | C11 | C6 | N5 | 178.8° | 179.7° |
| C11 | C10 | C9 | H5 | 179.3° | 179.7° |
| C11 | C10 | C12 | H7 | 160.3° | 29.9° |
| C11 | C10 | C12 | H8 | 39.7° | 149.9° |
| C9 | C8 | C7 | H4 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.3° | 0.5° |
| C9 | C8 | C7 | H11 | 179.7° | 179.5° |
| C11 | C6 | C7 | C8 | 1.2° | 0.2° |
| C11 | C6 | C7 | N5 | 179.9° | 179.7° |
| C11 | C6 | N5 | S2 | 111.9° | 135.2° |
| C11 | C6 | N5 | H10 | 9.8° | 44.7° |
| C11 | C6 | C7 | H11 | 178.8° | 179.8° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 178.7° | 180.0° |
| C7 | C8 | C9 | H5 | 179.4° | 180.0° |
| C7 | C6 | N5 | S2 | 68.2° | 45.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C7 | C6 | C11 | H6 | 178.9° | 180.0° |
| C7 | C6 | N5 | H10 | 170.1° | 135.0° |
| C6 | N5 | S2 | H10 | 121.7° | 180.0° |
| C6 | N5 | S2 | O4 | 178.0° | 179.0° |
| C6 | N5 | S2 | C1 | 61.3° | 65.0° |
| C6 | N5 | S2 | O3 | 52.8° | 51.1° |
| N5 | C6 | C11 | H6 | 1.2° | 0.2° |
| N5 | C6 | C7 | H11 | 1.3° | 0.0° |
| N5 | S2 | O4 | C1 | 115.4° | 111.8° |
| N5 | S2 | O4 | O3 | 117.6° | 116.7° |
| N5 | S2 | C1 | O3 | 111.9° | 111.6° |
| N5 | S2 | C1 | H1 | 180.0° | 180.0° |
| N5 | S2 | C1 | H2 | 60.0° | 60.0° |
| N5 | S2 | C1 | H3 | 60.0° | 60.1° |
| O4 | S2 | C1 | O3 | 134.7° | 136.7° |
| O4 | S2 | C1 | H1 | 66.7° | 68.3° |
| O4 | S2 | C1 | H2 | 173.4° | 171.6° |
| O4 | S2 | C1 | H3 | 53.3° | 51.6° |
| O4 | S2 | N5 | H10 | 56.4° | 1.1° |
| S2 | C1 | H1 | H2 | 120.0° | 120.0° |
| S2 | C1 | H1 | H3 | 120.0° | 120.0° |
| S2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | S2 | N5 | H10 | 60.4° | 115.0° |
| O3 | S2 | C1 | H1 | 68.1° | 68.4° |
| O3 | S2 | C1 | H2 | 51.9° | 51.7° |
| O3 | S2 | C1 | H3 | 171.9° | 171.7° |
| O3 | S2 | N5 | H10 | 174.5° | 128.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C9 | H5 | 0.6° | 0.5° |
| H4 | C8 | C7 | H11 | 0.3° | 0.0° |
| H9 | C28 | C27 | H15 | 1.1° | 0.0° |
| H9 | C28 | C29 | H16 | 0.9° | 0.1° |
| H14 | C22 | N23 | H24 | 1.8° | 0.1° |
