3SM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.21Å | 1.23Å | |
| O22 | C21 | sing | 1.43Å | 1.42Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C21 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | N18 | sing | 1.35Å | 1.34Å | |
| C27 | N26 | sing | 1.46Å | 1.45Å | |
| N18 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | C13 | sing | 1.51Å | 1.51Å | |
| N26 | C25 | sing | 1.39Å | 1.34Å | |
| N24 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| N24 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C25 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | N12 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| N8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C10 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C28 | sing | 1.46Å | 1.46Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å | |
| N8 | H30 | sing | 0.97Å | 1.00Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å | |
| N18 | H37 | sing | 0.97Å | 1.00Å | |
| N26 | H43 | sing | 0.97Å | 1.00Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | C21 | 119.2° | 120.0° |
| O20 | C19 | N18 | 123.8° | 120.0° |
| C21 | O22 | C23 | 114.1° | 114.0° |
| O22 | C21 | C19 | 104.1° | 109.4° |
| O22 | C21 | H38 | 110.8° | 109.5° |
| O22 | C21 | H39 | 110.8° | 109.5° |
| O22 | C23 | H41 | 109.5° | 109.5° |
| O22 | C23 | H40 | 109.5° | 109.5° |
| O22 | C23 | H42 | 109.5° | 109.5° |
| C21 | C19 | N18 | 117.0° | 120.0° |
| C19 | C21 | H38 | 110.8° | 109.4° |
| C19 | C21 | H39 | 110.8° | 109.5° |
| C19 | N18 | C17 | 123.7° | 120.0° |
| C19 | N18 | H37 | 118.1° | 120.0° |
| C27 | N26 | C25 | 123.4° | 120.0° |
| N26 | C27 | H45 | 109.5° | 109.5° |
| N26 | C27 | H44 | 109.5° | 109.5° |
| N26 | C27 | H46 | 109.5° | 109.5° |
| C27 | N26 | H43 | 105.9° | 120.0° |
| N18 | C17 | C13 | 113.2° | 109.4° |
| N18 | C17 | H35 | 108.5° | 109.4° |
| N18 | C17 | H36 | 108.5° | 109.5° |
| C17 | N18 | H37 | 118.1° | 120.1° |
| C17 | C13 | N12 | 116.1° | 119.6° |
| C17 | C13 | C14 | 122.0° | 119.5° |
| C13 | C17 | H35 | 108.5° | 109.5° |
| C13 | C17 | H36 | 108.5° | 109.5° |
| N26 | C25 | N24 | 119.4° | 119.6° |
| N26 | C25 | C4 | 121.6° | 119.5° |
| C25 | N26 | H43 | 105.9° | 120.0° |
| C25 | N24 | C7 | 120.9° | 122.3° |
| N24 | C25 | C4 | 119.0° | 120.9° |
| N24 | C7 | N8 | 125.9° | 132.4° |
| N24 | C7 | C6 | 125.6° | 120.4° |
| C25 | C4 | N3 | 132.0° | 134.3° |
| C25 | C4 | C5 | 118.1° | 118.9° |
| N12 | C13 | C14 | 121.9° | 120.9° |
| C13 | N12 | C11 | 118.7° | 121.6° |
| C13 | C14 | C15 | 118.5° | 119.4° |
| C13 | C14 | H32 | 120.8° | 120.3° |
| N12 | C11 | C9 | 115.5° | 119.8° |
| N12 | C11 | C16 | 122.7° | 120.5° |
| C7 | N8 | C9 | 108.4° | 109.0° |
| N8 | C7 | C6 | 108.5° | 107.2° |
| C7 | N8 | H30 | 125.8° | 125.5° |
| N8 | C9 | C11 | 122.9° | 125.5° |
| N8 | C9 | C10 | 109.0° | 109.1° |
| C9 | N8 | H30 | 125.8° | 125.6° |
| C7 | C6 | C5 | 112.5° | 119.1° |
| C7 | C6 | C10 | 106.1° | 107.2° |
| N3 | C4 | C5 | 110.0° | 106.9° |
| C4 | N3 | C2 | 103.8° | 109.6° |
| C4 | C5 | C6 | 123.9° | 118.4° |
| C4 | C5 | N1 | 105.6° | 106.3° |
| C14 | C15 | C16 | 119.9° | 118.6° |
| C14 | C15 | H33 | 120.1° | 120.7° |
| C15 | C14 | H32 | 120.7° | 120.3° |
| C11 | C9 | C10 | 127.8° | 125.5° |
| C9 | C11 | C16 | 121.7° | 119.7° |
| C9 | C10 | C6 | 107.9° | 107.7° |
| C9 | C10 | H31 | 126.0° | 126.2° |
| C11 | C16 | C15 | 118.2° | 119.0° |
| C11 | C16 | H34 | 120.9° | 120.5° |
| N3 | C2 | N1 | 114.8° | 109.9° |
| N3 | C2 | H29 | 122.6° | 125.1° |
| C5 | C6 | C10 | 141.3° | 133.8° |
| C6 | C5 | N1 | 130.5° | 135.3° |
| C6 | C10 | H31 | 126.0° | 126.1° |
| C5 | N1 | C2 | 105.8° | 107.4° |
| C5 | N1 | C28 | 126.5° | 126.3° |
| C15 | C16 | H34 | 120.9° | 120.5° |
| C16 | C15 | H33 | 120.1° | 120.7° |
| C2 | N1 | C28 | 127.7° | 126.3° |
| N1 | C2 | H29 | 122.6° | 125.0° |
| N1 | C28 | H48 | 109.5° | 109.5° |
| N1 | C28 | H47 | 109.5° | 109.5° |
| N1 | C28 | H49 | 109.4° | 109.4° |
| H35 | C17 | H36 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H41 | C23 | H40 | 109.4° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| H40 | C23 | H42 | 109.5° | 109.4° |
| H45 | C27 | H44 | 109.4° | 109.4° |
| H45 | C27 | H46 | 109.4° | 109.5° |
| H44 | C27 | H46 | 109.5° | 109.5° |
| H48 | C28 | H47 | 109.4° | 109.5° |
| H48 | C28 | H49 | 109.5° | 109.4° |
| H47 | C28 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | C21 | O22 | 85.7° | 0.1° |
| O20 | C19 | C21 | N18 | 179.8° | 179.9° |
| O20 | C19 | N18 | C17 | 0.5° | 0.1° |
| O20 | C19 | C21 | H38 | 155.1° | 120.0° |
| O20 | C19 | C21 | H39 | 33.4° | 120.0° |
| O20 | C19 | N18 | H37 | 179.5° | 180.0° |
| O22 | C21 | C19 | H38 | 119.2° | 120.0° |
| O22 | C21 | C19 | H39 | 119.1° | 120.0° |
| O22 | C21 | C19 | N18 | 94.5° | 180.0° |
| O22 | C21 | H38 | H39 | 122.5° | 120.1° |
| C21 | O22 | C23 | H41 | 180.0° | 60.0° |
| C21 | O22 | C23 | H40 | 60.0° | 180.0° |
| C21 | O22 | C23 | H42 | 60.0° | 60.1° |
| C23 | O22 | C21 | C19 | 124.4° | 180.0° |
| C23 | O22 | C21 | H38 | 5.3° | 60.1° |
| C23 | O22 | C21 | H39 | 116.5° | 60.0° |
| O22 | C23 | H41 | H40 | 120.0° | 120.0° |
| O22 | C23 | H41 | H42 | 120.0° | 120.1° |
| O22 | C23 | H40 | H42 | 120.0° | 120.0° |
| C21 | C19 | N18 | C17 | 179.3° | 180.0° |
| C19 | C21 | H38 | H39 | 122.5° | 120.0° |
| C21 | C19 | N18 | H37 | 0.7° | 0.0° |
| C19 | N18 | C17 | H37 | 180.0° | 180.0° |
| C19 | N18 | C17 | C13 | 142.7° | 180.0° |
| C19 | N18 | C17 | H35 | 96.8° | 60.0° |
| C19 | N18 | C17 | H36 | 22.1° | 60.0° |
| N18 | C19 | C21 | H38 | 24.7° | 60.0° |
| N18 | C19 | C21 | H39 | 146.4° | 60.0° |
| C27 | N26 | C25 | H43 | 121.9° | 180.0° |
| C27 | N26 | C25 | N24 | 2.4° | 0.0° |
| C27 | N26 | C25 | C4 | 179.5° | 179.5° |
| N26 | C27 | H45 | H44 | 120.0° | 120.0° |
| N26 | C27 | H45 | H46 | 120.0° | 120.0° |
| N26 | C27 | H44 | H46 | 120.0° | 120.0° |
| N18 | C17 | C13 | H35 | 120.5° | 119.9° |
| N18 | C17 | C13 | H36 | 120.6° | 120.0° |
| N18 | C17 | C13 | N12 | 59.5° | 85.0° |
| N18 | C17 | C13 | C14 | 122.2° | 94.7° |
| N18 | C17 | H35 | H36 | 118.3° | 120.0° |
| C17 | C13 | N12 | C14 | 178.4° | 179.7° |
| C17 | C13 | N12 | C11 | 177.3° | 179.8° |
| C17 | C13 | C14 | C15 | 176.4° | 179.8° |
| C13 | C17 | H35 | H36 | 118.3° | 120.1° |
| C17 | C13 | C14 | H32 | 3.7° | 0.2° |
| C13 | C17 | N18 | H37 | 37.3° | 0.0° |
| N26 | C25 | N24 | C4 | 178.2° | 179.5° |
| N26 | C25 | N24 | C7 | 178.1° | 180.0° |
| N26 | C25 | C4 | N3 | 0.2° | 0.4° |
| N26 | C25 | C4 | C5 | 178.6° | 180.0° |
| C25 | N26 | C27 | H45 | 180.0° | 60.0° |
| C25 | N26 | C27 | H44 | 60.0° | 180.0° |
| C25 | N26 | C27 | H46 | 60.0° | 60.0° |
| C25 | N24 | C7 | N8 | 178.1° | 179.8° |
| C25 | N24 | C7 | C6 | 1.4° | 0.3° |
| N24 | C25 | C4 | N3 | 178.0° | 179.9° |
| N24 | C25 | C4 | C5 | 0.5° | 0.5° |
| N24 | C25 | N26 | H43 | 119.5° | 180.0° |
| C7 | N24 | C25 | C4 | 0.1° | 0.5° |
| N24 | C7 | N8 | C6 | 179.5° | 179.9° |
| N24 | C7 | N8 | C9 | 178.0° | 180.0° |
| N24 | C7 | C6 | C5 | 1.9° | 0.0° |
| N24 | C7 | C6 | C10 | 178.7° | 180.0° |
| N24 | C7 | N8 | H30 | 2.0° | 0.1° |
| C25 | C4 | N3 | C5 | 178.6° | 179.7° |
| C25 | C4 | N3 | C2 | 177.7° | 180.0° |
| C25 | C4 | C5 | C6 | 0.2° | 0.2° |
| C25 | C4 | C5 | N1 | 178.0° | 179.9° |
| C4 | C25 | N26 | H43 | 58.6° | 0.4° |
| N12 | C13 | C14 | C15 | 1.9° | 0.0° |
| C13 | N12 | C11 | C9 | 179.5° | 180.0° |
| C13 | N12 | C11 | C16 | 2.0° | 0.0° |
| N12 | C13 | C17 | H35 | 180.0° | 34.9° |
| N12 | C13 | C17 | H36 | 61.1° | 155.0° |
| N12 | C13 | C14 | H32 | 178.1° | 180.0° |
| C14 | C13 | N12 | C11 | 1.1° | 0.0° |
| C13 | C14 | C15 | H32 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C17 | H35 | 1.6° | 145.3° |
| C14 | C13 | C17 | H36 | 117.3° | 25.2° |
| C13 | C14 | C15 | H33 | 179.8° | 180.0° |
| N12 | C11 | C9 | N8 | 9.7° | 180.0° |
| N12 | C11 | C9 | C16 | 177.6° | 180.0° |
| N12 | C11 | C9 | C10 | 162.9° | 0.0° |
| N12 | C11 | C16 | C15 | 4.0° | 0.0° |
| N12 | C11 | C16 | H34 | 176.0° | 179.9° |
| C7 | N8 | C9 | H30 | 180.0° | 180.0° |
| C7 | N8 | C9 | C11 | 176.0° | 180.0° |
| C7 | N8 | C9 | C10 | 2.1° | 0.0° |
| N8 | C7 | C6 | C5 | 177.7° | 180.0° |
| N8 | C7 | C6 | C10 | 1.8° | 0.1° |
| C9 | N8 | C7 | C6 | 2.4° | 0.0° |
| N8 | C9 | C11 | C10 | 172.6° | 180.0° |
| N8 | C9 | C11 | C16 | 172.7° | 0.0° |
| N8 | C9 | C10 | C6 | 1.0° | 0.0° |
| N8 | C9 | C10 | H31 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C7 | C6 | C10 | C9 | 0.5° | 0.0° |
| C7 | C6 | C5 | C10 | 179.2° | 180.0° |
| C7 | C6 | C5 | N1 | 176.5° | 179.6° |
| C6 | C7 | N8 | H30 | 177.5° | 180.0° |
| C7 | C6 | C10 | H31 | 179.5° | 180.0° |
| N3 | C4 | C5 | C6 | 179.0° | 180.0° |
| N3 | C4 | C5 | N1 | 0.7° | 0.4° |
| C4 | N3 | C2 | N1 | 0.6° | 0.1° |
| C4 | N3 | C2 | H29 | 179.4° | 180.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.3° |
| C4 | C5 | C6 | N1 | 177.8° | 179.5° |
| C4 | C5 | C6 | C10 | 179.6° | 180.0° |
| C4 | C5 | N1 | C2 | 0.4° | 0.3° |
| C4 | C5 | N1 | C28 | 179.1° | 179.8° |
| C14 | C15 | C16 | C11 | 3.0° | 0.0° |
| C14 | C15 | C16 | H33 | 180.0° | 180.0° |
| C14 | C15 | C16 | H34 | 177.0° | 179.9° |
| C11 | C9 | C10 | C6 | 174.5° | 180.0° |
| C9 | C11 | C16 | C15 | 178.6° | 180.0° |
| C9 | C11 | C16 | H34 | 1.4° | 0.1° |
| C11 | C9 | N8 | H30 | 4.0° | 0.0° |
| C11 | C9 | C10 | H31 | 5.5° | 0.0° |
| C10 | C9 | C11 | C16 | 14.7° | 180.0° |
| C9 | C10 | C6 | C5 | 178.7° | 180.0° |
| C9 | C10 | C6 | H31 | 180.0° | 180.0° |
| C10 | C9 | N8 | H30 | 177.8° | 180.0° |
| C11 | C16 | C15 | H34 | 180.0° | 179.9° |
| C11 | C16 | C15 | H33 | 177.0° | 180.0° |
| N3 | C2 | N1 | C5 | 0.2° | 0.2° |
| N3 | C2 | N1 | H29 | 180.0° | 179.9° |
| N3 | C2 | N1 | C28 | 178.5° | 180.0° |
| C6 | C5 | N1 | C2 | 178.4° | 179.9° |
| C6 | C5 | N1 | C28 | 2.8° | 0.2° |
| C5 | C6 | C10 | H31 | 1.3° | 0.0° |
| C10 | C6 | C5 | N1 | 2.7° | 0.5° |
| C5 | N1 | C2 | C28 | 178.7° | 179.9° |
| C5 | N1 | C2 | H29 | 179.8° | 179.7° |
| C5 | N1 | C28 | H48 | 180.0° | 90.2° |
| C5 | N1 | C28 | H47 | 60.0° | 29.8° |
| C5 | N1 | C28 | H49 | 60.0° | 149.8° |
| C16 | C15 | C14 | H32 | 179.8° | 180.0° |
| C2 | N1 | C28 | H48 | 1.5° | 89.9° |
| C2 | N1 | C28 | H47 | 118.5° | 150.0° |
| C2 | N1 | C28 | H49 | 121.5° | 30.0° |
| C28 | N1 | C2 | H29 | 1.5° | 0.1° |
| N1 | C28 | H48 | H47 | 120.0° | 120.1° |
| N1 | C28 | H48 | H49 | 120.0° | 119.9° |
| N1 | C28 | H47 | H49 | 120.0° | 119.9° |
| H35 | C17 | N18 | H37 | 83.2° | 120.0° |
| H36 | C17 | N18 | H37 | 157.9° | 120.0° |
| H34 | C16 | C15 | H33 | 3.0° | 0.1° |
| H33 | C15 | C14 | H32 | 0.2° | 0.0° |
| H41 | C23 | H40 | H42 | 120.0° | 120.0° |
| H45 | C27 | H44 | H46 | 119.9° | 120.0° |
| H45 | C27 | N26 | H43 | 58.1° | 120.0° |
| H44 | C27 | N26 | H43 | 61.9° | 0.0° |
| H46 | C27 | N26 | H43 | 178.1° | 120.0° |
| H48 | C28 | H47 | H49 | 120.0° | 120.0° |
