9RS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N14 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C11 | sing | 1.35Å | 1.35Å | |
| C27 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N13 | sing | 1.35Å | 1.35Å | |
| C11 | O17 | doub | 1.22Å | 1.22Å | |
| C30 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| N13 | C23 | sing | 1.40Å | 1.39Å | |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.38Å | |
| C29 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| O15 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| N4 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.46Å | |
| C6 | C24 | sing | 1.51Å | 1.52Å | |
| N7 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| N7 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C12 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.46Å | 1.46Å | Aromatic |
| C10 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | N18 | doub | 1.32Å | 1.32Å | Aromatic |
| C22 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.08Å | 1.08Å | |
| C33 | H22 | sing | 1.08Å | 1.08Å | |
| O15 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C21 | C20 | 113.4° | 109.5° |
| C21 | N14 | C11 | 119.4° | 120.0° |
| N14 | C21 | H2 | 108.5° | 109.4° |
| N14 | C21 | H3 | 108.5° | 109.5° |
| C21 | N14 | H13 | 120.3° | 120.0° |
| C21 | C20 | C28 | 119.1° | 120.0° |
| C21 | C20 | C16 | 121.5° | 119.9° |
| C20 | C21 | H2 | 108.5° | 109.5° |
| C20 | C21 | H3 | 108.5° | 109.5° |
| C27 | C28 | C20 | 120.2° | 120.1° |
| C28 | C27 | C25 | 120.7° | 120.1° |
| C27 | C28 | H9 | 119.9° | 120.0° |
| C28 | C27 | H17 | 119.7° | 119.9° |
| C28 | C20 | C16 | 119.4° | 120.1° |
| C20 | C28 | H9 | 119.9° | 119.9° |
| N14 | C11 | N13 | 118.8° | 120.0° |
| N14 | C11 | O17 | 121.1° | 120.0° |
| C11 | N14 | H13 | 120.3° | 120.0° |
| C27 | C25 | C9 | 118.6° | 120.0° |
| C27 | C25 | H16 | 120.7° | 120.0° |
| C25 | C27 | H17 | 119.6° | 120.0° |
| C20 | C16 | C9 | 119.7° | 119.9° |
| C20 | C16 | H14 | 120.2° | 120.0° |
| N13 | C11 | O17 | 120.1° | 120.0° |
| C11 | N13 | C23 | 119.2° | 120.0° |
| C11 | N13 | H12 | 120.4° | 120.0° |
| C32 | C30 | C23 | 119.6° | 119.9° |
| C30 | C32 | C33 | 120.6° | 120.1° |
| C32 | C30 | H19 | 120.2° | 120.0° |
| C30 | C32 | H21 | 119.7° | 120.0° |
| C30 | C23 | N13 | 118.7° | 120.1° |
| C30 | C23 | C29 | 120.1° | 119.9° |
| C23 | C30 | H19 | 120.2° | 120.1° |
| N13 | C23 | C29 | 121.2° | 120.0° |
| C23 | N13 | H12 | 120.4° | 120.0° |
| C32 | C33 | C31 | 119.9° | 120.1° |
| C33 | C32 | H21 | 119.7° | 119.9° |
| C32 | C33 | H22 | 120.0° | 120.0° |
| C23 | C29 | C31 | 120.2° | 119.9° |
| C23 | C29 | H18 | 119.9° | 120.0° |
| C25 | C9 | C16 | 121.4° | 119.8° |
| C25 | C9 | N3 | 118.6° | 120.1° |
| C9 | C25 | H16 | 120.7° | 120.0° |
| C16 | C9 | N3 | 120.0° | 120.1° |
| C9 | C16 | H14 | 120.1° | 120.1° |
| C33 | C31 | C29 | 119.6° | 120.0° |
| C33 | C31 | H20 | 120.2° | 120.0° |
| C31 | C33 | H22 | 120.1° | 119.9° |
| C9 | N3 | C2 | 125.1° | 125.9° |
| C9 | N3 | N4 | 124.8° | 125.9° |
| C31 | C29 | H18 | 119.9° | 120.0° |
| C29 | C31 | H20 | 120.2° | 120.0° |
| C2 | N3 | N4 | 110.0° | 108.2° |
| N3 | C2 | O15 | 127.3° | 126.4° |
| N3 | C2 | C1 | 105.9° | 107.1° |
| N3 | N4 | C6 | 107.9° | 109.0° |
| O15 | C2 | C1 | 126.7° | 126.5° |
| C2 | O15 | H10 | 109.5° | 114.0° |
| C2 | C1 | C6 | 108.0° | 107.3° |
| C2 | C1 | C5 | 124.2° | 126.3° |
| N4 | C6 | C1 | 108.2° | 108.4° |
| N4 | C6 | C24 | 124.6° | 125.8° |
| C6 | C1 | C5 | 127.9° | 126.4° |
| C1 | C6 | C24 | 127.2° | 125.8° |
| C1 | C5 | N7 | 123.6° | 125.2° |
| C1 | C5 | C8 | 126.1° | 125.2° |
| C6 | C24 | H5 | 109.5° | 109.4° |
| C6 | C24 | H6 | 109.5° | 109.5° |
| C6 | C24 | H7 | 109.5° | 109.5° |
| C5 | N7 | C12 | 109.8° | 109.8° |
| N7 | C5 | C8 | 110.3° | 109.6° |
| C5 | N7 | H11 | 125.1° | 125.1° |
| N7 | C12 | C19 | 134.2° | 134.3° |
| N7 | C12 | C10 | 107.2° | 107.6° |
| C12 | N7 | H11 | 125.1° | 125.1° |
| C5 | C8 | C10 | 106.2° | 106.9° |
| C5 | C8 | H1 | 126.9° | 126.5° |
| C19 | C12 | C10 | 118.6° | 118.1° |
| C12 | C19 | C26 | 119.8° | 118.9° |
| C12 | C19 | H15 | 120.1° | 120.6° |
| C12 | C10 | C8 | 106.6° | 106.1° |
| C12 | C10 | C22 | 118.2° | 119.2° |
| C19 | C26 | N18 | 120.5° | 121.6° |
| C19 | C26 | H8 | 119.7° | 119.3° |
| C26 | C19 | H15 | 120.1° | 120.5° |
| C8 | C10 | C22 | 135.2° | 134.7° |
| C10 | C8 | H1 | 126.9° | 126.5° |
| C10 | C22 | N18 | 120.7° | 120.2° |
| C10 | C22 | H4 | 119.7° | 120.0° |
| C26 | N18 | C22 | 122.2° | 122.2° |
| N18 | C26 | H8 | 119.7° | 119.2° |
| N18 | C22 | H4 | 119.7° | 119.9° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H5 | C24 | H6 | 109.4° | 109.5° |
| H5 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C21 | C20 | H2 | 120.6° | 120.0° |
| N14 | C21 | C20 | H3 | 120.6° | 120.0° |
| N14 | C21 | C20 | C28 | 122.4° | 89.7° |
| C21 | N14 | C11 | H13 | 180.0° | 179.9° |
| N14 | C21 | C20 | C16 | 58.5° | 90.0° |
| C21 | N14 | C11 | N13 | 180.0° | 180.0° |
| C21 | N14 | C11 | O17 | 0.3° | 0.0° |
| N14 | C21 | H2 | H3 | 118.2° | 119.9° |
| C21 | C20 | C28 | C27 | 179.1° | 179.7° |
| C21 | C20 | C28 | C16 | 179.2° | 179.7° |
| C20 | C21 | N14 | C11 | 116.6° | 180.0° |
| C21 | C20 | C16 | C9 | 179.0° | 180.0° |
| C20 | C21 | H2 | H3 | 118.2° | 120.1° |
| C21 | C20 | C28 | H9 | 0.9° | 0.3° |
| C20 | C21 | N14 | H13 | 63.4° | 0.1° |
| C21 | C20 | C16 | H14 | 1.1° | 0.0° |
| C27 | C28 | C20 | H9 | 180.0° | 180.0° |
| C28 | C27 | C25 | H17 | 180.0° | 180.0° |
| C27 | C28 | C20 | C16 | 0.1° | 0.0° |
| C28 | C27 | C25 | C9 | 0.6° | 0.3° |
| C28 | C27 | C25 | H16 | 179.4° | 179.7° |
| C20 | C28 | C27 | C25 | 0.3° | 0.0° |
| C28 | C20 | C16 | C9 | 0.2° | 0.3° |
| C28 | C20 | C21 | H2 | 1.8° | 30.2° |
| C28 | C20 | C21 | H3 | 117.1° | 150.3° |
| C28 | C20 | C16 | H14 | 179.8° | 179.7° |
| C20 | C28 | C27 | H17 | 179.7° | 180.0° |
| N14 | C11 | N13 | O17 | 179.8° | 180.0° |
| N14 | C11 | N13 | C23 | 180.0° | 174.7° |
| C11 | N14 | C21 | H2 | 122.8° | 60.0° |
| C11 | N14 | C21 | H3 | 3.9° | 60.0° |
| N14 | C11 | N13 | H12 | 0.0° | 5.3° |
| C27 | C25 | C9 | H16 | 180.0° | 180.0° |
| C27 | C25 | C9 | C16 | 0.7° | 0.6° |
| C27 | C25 | C9 | N3 | 179.7° | 180.0° |
| C25 | C27 | C28 | H9 | 179.7° | 180.0° |
| C20 | C16 | C9 | C25 | 0.5° | 0.6° |
| C20 | C16 | C9 | H14 | 180.0° | 180.0° |
| C20 | C16 | C9 | N3 | 179.5° | 180.0° |
| C16 | C20 | C21 | H2 | 179.1° | 150.0° |
| C16 | C20 | C21 | H3 | 62.1° | 30.0° |
| C16 | C20 | C28 | H9 | 179.9° | 180.0° |
| C11 | N13 | C23 | C30 | 125.8° | 33.4° |
| C11 | N13 | C23 | H12 | 180.0° | 179.9° |
| C11 | N13 | C23 | C29 | 54.0° | 146.9° |
| N13 | C11 | N14 | H13 | 0.0° | 0.0° |
| O17 | C11 | N13 | C23 | 0.2° | 5.4° |
| O17 | C11 | N13 | H12 | 179.7° | 174.7° |
| O17 | C11 | N14 | H13 | 179.7° | 180.0° |
| C32 | C30 | C23 | H19 | 180.0° | 180.0° |
| C32 | C30 | C23 | N13 | 179.6° | 180.0° |
| C30 | C32 | C33 | H21 | 180.0° | 179.9° |
| C32 | C30 | C23 | C29 | 0.2° | 0.3° |
| C30 | C32 | C33 | C31 | 0.0° | 0.2° |
| C30 | C32 | C33 | H22 | 180.0° | 180.0° |
| C30 | C23 | N13 | C29 | 179.8° | 179.8° |
| C23 | C30 | C32 | C33 | 0.0° | 0.1° |
| C30 | C23 | C29 | C31 | 0.3° | 0.3° |
| C30 | C23 | N13 | H12 | 54.2° | 146.5° |
| C30 | C23 | C29 | H18 | 179.7° | 179.8° |
| C23 | C30 | C32 | H21 | 180.0° | 180.0° |
| N13 | C23 | C29 | C31 | 179.5° | 180.0° |
| N13 | C23 | C29 | H18 | 0.5° | 0.0° |
| N13 | C23 | C30 | H19 | 0.4° | 0.0° |
| C32 | C33 | C31 | H22 | 180.0° | 179.8° |
| C32 | C33 | C31 | C29 | 0.1° | 0.2° |
| C33 | C32 | C30 | H19 | 180.0° | 180.0° |
| C32 | C33 | C31 | H20 | 179.9° | 179.8° |
| C23 | C29 | C31 | C33 | 0.3° | 0.0° |
| C23 | C29 | C31 | H18 | 180.0° | 180.0° |
| C29 | C23 | N13 | H12 | 126.0° | 33.2° |
| C29 | C23 | C30 | H19 | 179.8° | 179.7° |
| C23 | C29 | C31 | H20 | 179.7° | 179.9° |
| C25 | C9 | C16 | N3 | 179.0° | 179.4° |
| C25 | C9 | N3 | C2 | 41.5° | 35.6° |
| C25 | C9 | N3 | N4 | 141.9° | 144.1° |
| C25 | C9 | C16 | H14 | 179.5° | 179.4° |
| C9 | C25 | C27 | H17 | 179.4° | 179.7° |
| C16 | C9 | N3 | C2 | 137.6° | 145.0° |
| C16 | C9 | N3 | N4 | 39.1° | 35.3° |
| C16 | C9 | C25 | H16 | 179.3° | 179.4° |
| C33 | C31 | C29 | H20 | 180.0° | 179.9° |
| C33 | C31 | C29 | H18 | 179.7° | 180.0° |
| C31 | C33 | C32 | H21 | 180.0° | 179.7° |
| C9 | N3 | C2 | N4 | 177.1° | 179.8° |
| C9 | N3 | C2 | O15 | 2.8° | 0.2° |
| C9 | N3 | C2 | C1 | 175.2° | 179.7° |
| C9 | N3 | N4 | C6 | 175.4° | 179.7° |
| N3 | C9 | C16 | H14 | 0.5° | 0.0° |
| N3 | C9 | C25 | H16 | 0.3° | 0.0° |
| C29 | C31 | C33 | H22 | 179.8° | 180.0° |
| N3 | C2 | O15 | C1 | 177.6° | 180.0° |
| C2 | N3 | N4 | C6 | 1.6° | 0.0° |
| N3 | C2 | C1 | C6 | 1.3° | 0.0° |
| N3 | C2 | C1 | C5 | 179.4° | 180.0° |
| N3 | C2 | O15 | H10 | 180.0° | 90.0° |
| N4 | N3 | C2 | O15 | 179.8° | 180.0° |
| N4 | N3 | C2 | C1 | 1.8° | 0.0° |
| N3 | N4 | C6 | C1 | 0.8° | 0.0° |
| N3 | N4 | C6 | C24 | 179.6° | 179.9° |
| O15 | C2 | C1 | C6 | 179.3° | 180.0° |
| O15 | C2 | C1 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | N4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 179.2° | 180.0° |
| C2 | C1 | C6 | C24 | 179.3° | 179.9° |
| C2 | C1 | C5 | N7 | 0.6° | 44.7° |
| C2 | C1 | C5 | C8 | 178.9° | 135.0° |
| C1 | C2 | O15 | H10 | 2.4° | 90.0° |
| N4 | C6 | C1 | C24 | 179.7° | 179.9° |
| N4 | C6 | C1 | C5 | 179.6° | 180.0° |
| N4 | C6 | C24 | H5 | 0.0° | 90.0° |
| N4 | C6 | C24 | H6 | 120.0° | 30.0° |
| N4 | C6 | C24 | H7 | 120.0° | 150.0° |
| C6 | C1 | C5 | N7 | 178.5° | 135.3° |
| C6 | C1 | C5 | C8 | 2.0° | 45.0° |
| C1 | C6 | C24 | H5 | 179.6° | 90.0° |
| C1 | C6 | C24 | H6 | 60.4° | 150.0° |
| C1 | C6 | C24 | H7 | 59.6° | 29.9° |
| C5 | C1 | C6 | C24 | 0.1° | 0.1° |
| C1 | C5 | N7 | C8 | 179.6° | 179.8° |
| C1 | C5 | N7 | C12 | 180.0° | 179.9° |
| C1 | C5 | C8 | C10 | 179.6° | 180.0° |
| C1 | C5 | C8 | H1 | 0.4° | 0.1° |
| C1 | C5 | N7 | H11 | 0.0° | 0.2° |
| C6 | C24 | H5 | H6 | 120.0° | 120.0° |
| C6 | C24 | H5 | H7 | 120.0° | 120.0° |
| C6 | C24 | H6 | H7 | 120.0° | 120.0° |
| C5 | N7 | C12 | H11 | 180.0° | 179.6° |
| C5 | N7 | C12 | C19 | 180.0° | 179.9° |
| C5 | N7 | C12 | C10 | 0.7° | 0.4° |
| N7 | C5 | C8 | C10 | 0.0° | 0.2° |
| N7 | C5 | C8 | H1 | 180.0° | 179.7° |
| C12 | N7 | C5 | C8 | 0.4° | 0.3° |
| N7 | C12 | C19 | C10 | 179.3° | 179.6° |
| N7 | C12 | C19 | C26 | 179.5° | 179.8° |
| N7 | C12 | C10 | C8 | 0.6° | 0.2° |
| N7 | C12 | C10 | C22 | 179.7° | 179.8° |
| N7 | C12 | C19 | H15 | 0.5° | 0.1° |
| C5 | C8 | C10 | C12 | 0.4° | 0.0° |
| C5 | C8 | C10 | H1 | 180.0° | 179.9° |
| C5 | C8 | C10 | C22 | 179.2° | 180.0° |
| C8 | C5 | N7 | H11 | 179.6° | 180.0° |
| C12 | C19 | C26 | H15 | 180.0° | 179.8° |
| C19 | C12 | C10 | C8 | 179.9° | 179.9° |
| C19 | C12 | C10 | C22 | 0.8° | 0.1° |
| C12 | C19 | C26 | N18 | 0.1° | 0.2° |
| C12 | C19 | C26 | H8 | 179.9° | 179.9° |
| C19 | C12 | N7 | H11 | 0.0° | 0.4° |
| C10 | C12 | C19 | C26 | 0.2° | 0.2° |
| C12 | C10 | C8 | C22 | 178.8° | 180.0° |
| C12 | C10 | C22 | N18 | 1.3° | 0.0° |
| C12 | C10 | C8 | H1 | 179.6° | 180.0° |
| C12 | C10 | C22 | H4 | 178.7° | 180.0° |
| C10 | C12 | N7 | H11 | 179.4° | 180.0° |
| C10 | C12 | C19 | H15 | 179.8° | 179.6° |
| C19 | C26 | N18 | H8 | 180.0° | 179.9° |
| C19 | C26 | N18 | C22 | 0.4° | 0.1° |
| C8 | C10 | C22 | N18 | 180.0° | 180.0° |
| C8 | C10 | C22 | H4 | 0.0° | 0.0° |
| C10 | C22 | N18 | C26 | 1.1° | 0.0° |
| C10 | C22 | N18 | H4 | 180.0° | 180.0° |
| C22 | C10 | C8 | H1 | 0.8° | 0.1° |
| C26 | N18 | C22 | H4 | 178.9° | 180.0° |
| N18 | C26 | C19 | H15 | 179.9° | 179.6° |
| C22 | N18 | C26 | H8 | 179.6° | 180.0° |
| H2 | C21 | N14 | H13 | 57.2° | 120.1° |
| H3 | C21 | N14 | H13 | 176.1° | 120.0° |
| H5 | C24 | H6 | H7 | 120.0° | 120.0° |
| H8 | C26 | C19 | H15 | 0.1° | 0.3° |
| H9 | C28 | C27 | H17 | 0.3° | 0.0° |
| H16 | C25 | C27 | H17 | 0.6° | 0.3° |
| H18 | C29 | C31 | H20 | 0.3° | 0.0° |
| H19 | C30 | C32 | H21 | 0.0° | 0.1° |
| H20 | C31 | C33 | H22 | 0.2° | 0.1° |
| H21 | C32 | C33 | H22 | 0.0° | 0.1° |
