1S9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.40Å | 1.38Å | Aromatic |
| C28 | C26 | sing | 1.48Å | 1.47Å | |
| O27 | C26 | doub | 1.22Å | 1.22Å | |
| C26 | N25 | sing | 1.35Å | 1.38Å | |
| N25 | C22 | sing | 1.40Å | 1.41Å | |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N14 | sing | 1.31Å | 1.33Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N14 | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.41Å | |
| C17 | N18 | sing | 1.38Å | 1.41Å | |
| C17 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O13 | C11 | doub | 1.21Å | 1.26Å | |
| C4 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | O12 | sing | 1.34Å | 1.26Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.38Å | |
| C10 | O9 | sing | 1.43Å | 1.42Å | |
| C3 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| O12 | H8 | sing | 0.97Å | 0.95Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| N25 | H15 | sing | 0.97Å | 1.00Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 119.8° | 120.1° |
| C30 | C31 | C32 | 120.5° | 120.3° |
| C31 | C30 | H17 | 120.1° | 119.9° |
| C30 | C31 | H18 | 119.8° | 119.9° |
| C30 | C29 | C28 | 119.2° | 119.9° |
| C30 | C29 | H16 | 120.4° | 120.1° |
| C29 | C30 | H17 | 120.1° | 120.0° |
| C31 | C32 | C33 | 120.1° | 120.2° |
| C32 | C31 | H18 | 119.8° | 119.9° |
| C31 | C32 | H19 | 119.9° | 119.9° |
| C29 | C28 | C33 | 121.5° | 119.7° |
| C29 | C28 | C26 | 118.7° | 120.2° |
| C28 | C29 | H16 | 120.4° | 120.0° |
| C32 | C33 | C28 | 118.9° | 119.9° |
| C33 | C32 | H19 | 120.0° | 120.0° |
| C32 | C33 | H20 | 120.6° | 120.1° |
| C33 | C28 | C26 | 119.8° | 120.2° |
| C28 | C33 | H20 | 120.5° | 120.0° |
| C28 | C26 | O27 | 118.7° | 120.0° |
| C28 | C26 | N25 | 114.2° | 120.0° |
| O27 | C26 | N25 | 127.1° | 120.0° |
| C26 | N25 | C22 | 120.6° | 119.9° |
| C26 | N25 | H15 | 119.7° | 120.0° |
| N25 | C22 | C23 | 120.2° | 120.0° |
| N25 | C22 | C21 | 119.9° | 120.0° |
| C22 | N25 | H15 | 119.6° | 120.1° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | H13 | 120.2° | 119.9° |
| C23 | C24 | C19 | 121.1° | 120.1° |
| C24 | C23 | H13 | 120.2° | 120.1° |
| C23 | C24 | H14 | 119.4° | 120.0° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | H12 | 120.1° | 120.0° |
| N16 | C15 | N14 | 127.5° | 122.9° |
| C15 | N16 | C17 | 116.3° | 121.5° |
| N16 | C15 | H9 | 116.3° | 118.5° |
| C15 | N14 | C6 | 115.3° | 120.5° |
| N14 | C15 | H9 | 116.2° | 118.6° |
| C24 | C19 | C20 | 118.5° | 119.9° |
| C24 | C19 | N18 | 121.6° | 120.0° |
| C19 | C24 | H14 | 119.4° | 120.0° |
| N16 | C17 | N18 | 119.4° | 120.9° |
| N16 | C17 | C5 | 121.0° | 118.3° |
| C21 | C20 | C19 | 120.9° | 120.0° |
| C21 | C20 | H11 | 119.5° | 120.0° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| N14 | C6 | C5 | 121.9° | 118.7° |
| N14 | C6 | C7 | 119.7° | 121.9° |
| C20 | C19 | N18 | 119.9° | 120.0° |
| C19 | C20 | H11 | 119.5° | 120.0° |
| C19 | N18 | C17 | 122.7° | 120.0° |
| C19 | N18 | H10 | 118.6° | 120.0° |
| N18 | C17 | C5 | 119.6° | 120.8° |
| C17 | N18 | H10 | 118.7° | 120.0° |
| C17 | C5 | C6 | 118.0° | 118.1° |
| C17 | C5 | C4 | 121.3° | 122.0° |
| C5 | C6 | C7 | 118.5° | 119.4° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C6 | C7 | C8 | 121.2° | 119.5° |
| C6 | C7 | H5 | 119.4° | 120.3° |
| C5 | C4 | C3 | 119.9° | 119.7° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C7 | C8 | C3 | 120.0° | 120.7° |
| C7 | C8 | O9 | 121.1° | 119.7° |
| C8 | C7 | H5 | 119.4° | 120.2° |
| O13 | C11 | O12 | 130.3° | 120.0° |
| O13 | C11 | C10 | 114.4° | 120.0° |
| C4 | C3 | C8 | 119.7° | 120.8° |
| C4 | C3 | O2 | 121.8° | 119.6° |
| C3 | C4 | H4 | 120.1° | 120.2° |
| O12 | C11 | C10 | 115.3° | 120.0° |
| C11 | O12 | H8 | 109.5° | 117.0° |
| C11 | C10 | O9 | 106.9° | 109.5° |
| C11 | C10 | H6 | 110.1° | 109.5° |
| C11 | C10 | H7 | 110.1° | 109.5° |
| C3 | C8 | O9 | 118.9° | 119.7° |
| C8 | C3 | O2 | 118.5° | 119.6° |
| C8 | O9 | C10 | 106.9° | 117.0° |
| O9 | C10 | H6 | 110.1° | 109.5° |
| O9 | C10 | H7 | 110.1° | 109.5° |
| C3 | O2 | C1 | 106.9° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.4° | 109.4° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H17 | 180.0° | 179.9° |
| C30 | C31 | C32 | H18 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 0.1° | 0.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C31 | C30 | C29 | H16 | 179.9° | 180.0° |
| C30 | C31 | C32 | H19 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C30 | C29 | C28 | H16 | 180.0° | 180.0° |
| C30 | C29 | C28 | C33 | 0.2° | 0.0° |
| C30 | C29 | C28 | C26 | 179.9° | 179.7° |
| C29 | C30 | C31 | H18 | 180.0° | 180.0° |
| C31 | C32 | C33 | H19 | 180.0° | 180.0° |
| C31 | C32 | C33 | C28 | 0.1° | 0.0° |
| C32 | C31 | C30 | H17 | 180.0° | 179.9° |
| C31 | C32 | C33 | H20 | 179.9° | 179.7° |
| C29 | C28 | C33 | C32 | 0.2° | 0.0° |
| C29 | C28 | C33 | C26 | 179.6° | 179.7° |
| C29 | C28 | C26 | O27 | 54.4° | 179.7° |
| C29 | C28 | C26 | N25 | 125.2° | 0.3° |
| C28 | C29 | C30 | H17 | 179.9° | 179.9° |
| C29 | C28 | C33 | H20 | 179.8° | 179.7° |
| C32 | C33 | C28 | H20 | 180.0° | 179.8° |
| C32 | C33 | C28 | C26 | 179.9° | 179.7° |
| C33 | C32 | C31 | H18 | 180.0° | 180.0° |
| C33 | C28 | C26 | O27 | 125.2° | 0.0° |
| C33 | C28 | C26 | N25 | 55.1° | 180.0° |
| C33 | C28 | C29 | H16 | 179.8° | 180.0° |
| C28 | C33 | C32 | H19 | 179.9° | 179.9° |
| C28 | C26 | O27 | N25 | 179.6° | 180.0° |
| C28 | C26 | N25 | C22 | 169.6° | 175.7° |
| C28 | C26 | N25 | H15 | 10.4° | 4.4° |
| C26 | C28 | C29 | H16 | 0.1° | 0.3° |
| C26 | C28 | C33 | H20 | 0.1° | 0.1° |
| O27 | C26 | N25 | C22 | 10.8° | 4.3° |
| O27 | C26 | N25 | H15 | 169.3° | 175.6° |
| C26 | N25 | C22 | H15 | 180.0° | 179.9° |
| C26 | N25 | C22 | C23 | 65.8° | 144.8° |
| C26 | N25 | C22 | C21 | 114.6° | 35.2° |
| N25 | C22 | C23 | C21 | 179.7° | 180.0° |
| N25 | C22 | C23 | C24 | 180.0° | 179.8° |
| N25 | C22 | C21 | C20 | 180.0° | 180.0° |
| N25 | C22 | C21 | H12 | 0.0° | 0.0° |
| N25 | C22 | C23 | H13 | 0.1° | 0.0° |
| C22 | C23 | C24 | H13 | 180.0° | 179.8° |
| C22 | C23 | C24 | C19 | 0.1° | 0.5° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H12 | 179.7° | 180.0° |
| C22 | C23 | C24 | H14 | 179.9° | 180.0° |
| C23 | C22 | N25 | H15 | 114.2° | 35.2° |
| C24 | C23 | C22 | C21 | 0.3° | 0.2° |
| C23 | C24 | C19 | H14 | 180.0° | 179.5° |
| C23 | C24 | C19 | C20 | 0.4° | 0.5° |
| C23 | C24 | C19 | N18 | 179.9° | 179.7° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | H13 | 179.7° | 180.0° |
| C21 | C22 | N25 | H15 | 65.4° | 144.8° |
| N16 | C15 | N14 | H9 | 180.0° | 180.0° |
| N16 | C15 | N14 | C6 | 0.0° | 0.0° |
| C15 | N16 | C17 | N18 | 179.8° | 179.9° |
| C15 | N16 | C17 | C5 | 0.1° | 0.0° |
| N14 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | N14 | C6 | C5 | 0.1° | 0.0° |
| C15 | N14 | C6 | C7 | 180.0° | 180.0° |
| C24 | C19 | C20 | C21 | 0.4° | 0.2° |
| C24 | C19 | C20 | N18 | 179.7° | 179.8° |
| C24 | C19 | N18 | C17 | 39.2° | 145.2° |
| C24 | C19 | N18 | H10 | 140.8° | 34.8° |
| C24 | C19 | C20 | H11 | 179.6° | 179.8° |
| C19 | C24 | C23 | H13 | 179.9° | 179.7° |
| N16 | C17 | N18 | C19 | 3.6° | 4.3° |
| N16 | C17 | N18 | C5 | 179.9° | 179.9° |
| N16 | C17 | C5 | C6 | 0.0° | 0.0° |
| N16 | C17 | C5 | C4 | 180.0° | 179.9° |
| C17 | N16 | C15 | H9 | 179.9° | 180.0° |
| N16 | C17 | N18 | H10 | 176.4° | 175.7° |
| C21 | C20 | C19 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | N18 | 179.9° | 180.0° |
| N14 | C6 | C5 | C17 | 0.1° | 0.0° |
| N14 | C6 | C5 | C7 | 180.0° | 180.0° |
| N14 | C6 | C5 | C4 | 179.9° | 179.9° |
| N14 | C6 | C7 | C8 | 179.8° | 179.8° |
| N14 | C6 | C7 | H5 | 0.1° | 0.0° |
| C6 | N14 | C15 | H9 | 180.0° | 180.0° |
| C20 | C19 | N18 | C17 | 141.0° | 35.0° |
| C20 | C19 | N18 | H10 | 39.0° | 145.0° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C20 | C19 | C24 | H14 | 179.6° | 180.0° |
| C19 | N18 | C17 | H10 | 180.0° | 180.0° |
| C19 | N18 | C17 | C5 | 176.3° | 175.7° |
| N18 | C19 | C20 | H11 | 0.1° | 0.0° |
| N18 | C19 | C24 | H14 | 0.1° | 0.3° |
| N18 | C17 | C5 | C6 | 179.9° | 179.9° |
| N18 | C17 | C5 | C4 | 0.1° | 0.0° |
| C17 | C5 | C6 | C4 | 179.9° | 179.9° |
| C17 | C5 | C6 | C7 | 180.0° | 180.0° |
| C17 | C5 | C4 | C3 | 179.8° | 180.0° |
| C17 | C5 | C4 | H4 | 0.2° | 0.0° |
| C5 | C17 | N18 | H10 | 3.7° | 4.2° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 0.4° | 0.5° |
| C6 | C7 | C8 | O9 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.5° | 0.2° |
| C5 | C4 | C3 | O2 | 179.8° | 180.0° |
| C7 | C8 | C3 | C4 | 0.5° | 0.5° |
| C7 | C8 | C3 | O9 | 179.6° | 179.5° |
| C7 | C8 | O9 | C10 | 43.6° | 0.0° |
| C7 | C8 | C3 | O2 | 179.9° | 179.7° |
| O13 | C11 | O12 | C10 | 179.7° | 180.0° |
| O13 | C11 | C10 | O9 | 179.7° | 0.0° |
| O13 | C11 | C10 | H6 | 60.2° | 120.0° |
| O13 | C11 | C10 | H7 | 60.7° | 120.0° |
| O13 | C11 | O12 | H8 | 0.0° | 0.0° |
| C4 | C3 | C8 | O2 | 179.4° | 179.8° |
| C4 | C3 | C8 | O9 | 179.9° | 180.0° |
| C4 | C3 | O2 | C1 | 55.3° | 0.1° |
| O12 | C11 | C10 | O9 | 0.0° | 180.0° |
| O12 | C11 | C10 | H6 | 119.6° | 60.0° |
| O12 | C11 | C10 | H7 | 119.6° | 60.0° |
| C11 | C10 | O9 | C8 | 110.4° | 180.0° |
| C11 | C10 | O9 | H6 | 119.6° | 120.0° |
| C11 | C10 | O9 | H7 | 119.6° | 120.0° |
| C11 | C10 | H6 | H7 | 121.2° | 120.0° |
| C10 | C11 | O12 | H8 | 179.7° | 180.0° |
| C3 | C8 | O9 | C10 | 136.9° | 179.5° |
| C8 | C3 | O2 | C1 | 125.3° | 179.7° |
| C8 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C8 | C7 | H5 | 179.7° | 179.8° |
| O9 | C8 | C3 | O2 | 0.5° | 0.2° |
| O9 | C8 | C7 | H5 | 0.1° | 0.2° |
| C8 | O9 | C10 | H6 | 9.2° | 60.0° |
| C8 | O9 | C10 | H7 | 130.1° | 60.0° |
| O9 | C10 | H6 | H7 | 121.2° | 120.0° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 0.2° | 0.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C20 | C21 | H12 | 0.0° | 0.0° |
| H13 | C23 | C24 | H14 | 0.1° | 0.2° |
| H16 | C29 | C30 | H17 | 0.1° | 0.1° |
| H17 | C30 | C31 | H18 | 0.0° | 0.0° |
| H18 | C31 | C32 | H19 | 0.0° | 0.0° |
| H19 | C32 | C33 | H20 | 0.1° | 0.3° |
