SUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | C08 | sing | 1.35Å | 1.35Å | |
| N07 | C06 | trip | 1.14Å | 1.14Å | |
| C06 | C05 | sing | 1.47Å | 1.46Å | |
| C08 | C05 | sing | 1.51Å | 1.53Å | |
| C08 | O10 | doub | 1.21Å | 1.22Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.34Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.46Å | 1.45Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | N22 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.48Å | |
| C25 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.33Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.36Å | Aromatic |
| C21 | N20 | doub | 1.33Å | 1.32Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| N09 | H11 | sing | 0.97Å | 1.00Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å | |
| N22 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C08 | C05 | 114.6° | 120.0° |
| N09 | C08 | O10 | 124.1° | 120.0° |
| C08 | N09 | H11 | 120.0° | 120.0° |
| C08 | N09 | H12 | 120.0° | 120.0° |
| N07 | C06 | C05 | 179.5° | 179.9° |
| C06 | C05 | C08 | 109.1° | 109.4° |
| C06 | C05 | C04 | 113.1° | 109.5° |
| C06 | C05 | H6 | 108.5° | 109.4° |
| C05 | C08 | O10 | 121.3° | 120.0° |
| C08 | C05 | C04 | 111.0° | 109.5° |
| C08 | C05 | H6 | 107.6° | 109.5° |
| C05 | C04 | C11 | 112.7° | 109.5° |
| C05 | C04 | H4 | 108.7° | 109.5° |
| C05 | C04 | H5 | 108.6° | 109.4° |
| C04 | C05 | H6 | 107.3° | 109.5° |
| C13 | C12 | C11 | 120.6° | 120.3° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | H7 | 119.7° | 119.9° |
| C12 | C13 | H8 | 119.9° | 119.9° |
| C12 | C11 | C04 | 122.2° | 119.9° |
| C12 | C11 | C16 | 119.0° | 120.1° |
| C11 | C12 | H7 | 119.7° | 119.8° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C13 | C14 | H1 | 120.0° | 120.0° |
| C14 | C13 | H8 | 119.9° | 120.0° |
| C04 | C11 | C16 | 118.7° | 119.9° |
| C11 | C04 | H4 | 108.7° | 109.5° |
| C11 | C04 | H5 | 108.7° | 109.5° |
| C11 | C16 | C15 | 120.4° | 119.9° |
| C11 | C16 | H9 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.7° |
| C14 | C15 | C17 | 119.7° | 120.2° |
| C15 | C14 | H1 | 120.0° | 120.0° |
| C23 | C24 | C25 | 106.9° | 106.9° |
| C24 | C23 | N22 | 109.8° | 109.9° |
| C23 | C24 | H3 | 126.5° | 126.6° |
| C24 | C23 | H10 | 125.1° | 125.1° |
| C24 | C25 | C17 | 137.7° | 135.3° |
| C24 | C25 | C21 | 106.4° | 106.2° |
| C25 | C24 | H3 | 126.5° | 126.5° |
| C16 | C15 | C17 | 120.5° | 120.1° |
| C15 | C16 | H9 | 119.8° | 120.0° |
| C23 | N22 | C21 | 108.4° | 110.0° |
| N22 | C23 | H10 | 125.1° | 125.0° |
| C23 | N22 | H13 | 125.8° | 125.0° |
| C15 | C17 | C25 | 124.4° | 120.8° |
| C15 | C17 | N18 | 117.3° | 120.8° |
| C17 | C25 | C21 | 115.9° | 118.6° |
| C25 | C17 | N18 | 118.3° | 118.3° |
| C25 | C21 | N22 | 108.4° | 107.1° |
| C25 | C21 | N20 | 125.2° | 118.6° |
| C17 | N18 | C19 | 121.0° | 121.0° |
| N22 | C21 | N20 | 126.4° | 134.3° |
| C21 | N22 | H13 | 125.8° | 125.0° |
| C21 | N20 | C19 | 114.4° | 120.7° |
| N18 | C19 | N20 | 125.3° | 122.8° |
| N18 | C19 | H2 | 117.3° | 118.6° |
| N20 | C19 | H2 | 117.4° | 118.6° |
| H4 | C04 | H5 | 109.5° | 109.5° |
| H11 | N09 | H12 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C08 | C05 | C06 | 52.4° | 60.0° |
| N09 | C08 | C05 | O10 | 179.9° | 179.9° |
| N09 | C08 | C05 | C04 | 177.7° | 180.0° |
| N09 | C08 | C05 | H6 | 65.1° | 59.9° |
| C08 | N09 | H11 | H12 | 180.0° | 179.9° |
| N07 | C06 | C05 | C08 | 112.3° | 118.3° |
| N07 | C06 | C05 | C04 | 11.9° | 1.7° |
| N07 | C06 | C05 | H6 | 130.8° | 121.8° |
| C06 | C05 | C08 | C04 | 125.4° | 120.0° |
| C06 | C05 | C08 | H6 | 117.5° | 119.9° |
| C06 | C05 | C08 | O10 | 127.7° | 120.1° |
| C06 | C05 | C04 | H6 | 119.6° | 120.0° |
| C06 | C05 | C04 | C11 | 80.9° | 65.0° |
| C06 | C05 | C04 | H4 | 158.6° | 55.0° |
| C06 | C05 | C04 | H5 | 39.6° | 175.0° |
| C08 | C05 | C04 | H6 | 117.3° | 120.1° |
| C08 | C05 | C04 | C11 | 156.0° | 175.0° |
| C08 | C05 | C04 | H4 | 35.5° | 64.9° |
| C08 | C05 | C04 | H5 | 83.5° | 55.0° |
| C05 | C08 | N09 | H11 | 179.9° | 0.1° |
| C05 | C08 | N09 | H12 | 0.1° | 180.0° |
| O10 | C08 | C05 | C04 | 2.3° | 0.1° |
| O10 | C08 | C05 | H6 | 114.8° | 120.0° |
| O10 | C08 | N09 | H11 | 0.0° | 180.0° |
| O10 | C08 | N09 | H12 | 180.0° | 0.1° |
| C05 | C04 | C11 | C12 | 79.1° | 89.7° |
| C05 | C04 | C11 | H4 | 120.5° | 120.0° |
| C05 | C04 | C11 | H5 | 120.5° | 119.9° |
| C05 | C04 | C11 | C16 | 100.8° | 89.9° |
| C05 | C04 | H4 | H5 | 118.5° | 119.9° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C04 | 179.8° | 179.7° |
| C13 | C12 | C11 | C16 | 0.3° | 0.1° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H1 | 179.7° | 179.8° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C04 | C16 | 179.9° | 179.7° |
| C12 | C11 | C16 | C15 | 0.3° | 0.3° |
| C12 | C11 | C04 | H4 | 41.4° | 30.3° |
| C12 | C11 | C04 | H5 | 160.4° | 150.3° |
| C11 | C12 | C13 | H8 | 179.7° | 180.0° |
| C12 | C11 | C16 | H9 | 179.7° | 179.7° |
| C13 | C14 | C15 | H1 | 180.0° | 179.5° |
| C13 | C14 | C15 | C16 | 0.3° | 0.5° |
| C13 | C14 | C15 | C17 | 179.5° | 179.5° |
| C14 | C13 | C12 | H7 | 179.7° | 180.0° |
| C04 | C11 | C16 | C15 | 179.8° | 180.0° |
| C11 | C04 | H4 | H5 | 118.5° | 120.1° |
| C11 | C04 | C05 | H6 | 38.7° | 55.0° |
| C04 | C11 | C12 | H7 | 0.2° | 0.3° |
| C04 | C11 | C16 | H9 | 0.3° | 0.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H9 | 180.0° | 180.0° |
| C11 | C16 | C15 | C17 | 179.5° | 179.4° |
| C16 | C11 | C04 | H4 | 138.7° | 150.1° |
| C16 | C11 | C04 | H5 | 19.7° | 30.0° |
| C16 | C11 | C12 | H7 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C17 | C25 | 147.2° | 35.0° |
| C14 | C15 | C17 | N18 | 31.8° | 145.0° |
| C15 | C14 | C13 | H8 | 179.7° | 179.7° |
| C14 | C15 | C16 | H9 | 179.7° | 179.5° |
| C23 | C24 | C25 | H3 | 180.0° | 179.9° |
| C24 | C23 | N22 | H10 | 180.0° | 179.9° |
| C23 | C24 | C25 | C17 | 179.8° | 179.6° |
| C23 | C24 | C25 | C21 | 0.2° | 0.1° |
| C24 | C23 | N22 | C21 | 0.3° | 0.1° |
| C24 | C23 | N22 | H13 | 179.7° | 180.0° |
| C25 | C24 | C23 | N22 | 0.3° | 0.1° |
| C24 | C25 | C17 | C15 | 0.1° | 0.1° |
| C24 | C25 | C17 | C21 | 179.6° | 179.7° |
| C24 | C25 | C17 | N18 | 179.1° | 180.0° |
| C24 | C25 | C21 | N22 | 0.1° | 0.0° |
| C24 | C25 | C21 | N20 | 179.6° | 179.9° |
| C25 | C24 | C23 | H10 | 179.7° | 180.0° |
| C16 | C15 | C17 | C25 | 33.0° | 145.0° |
| C16 | C15 | C17 | N18 | 148.0° | 35.0° |
| C16 | C15 | C14 | H1 | 179.7° | 180.0° |
| C23 | N22 | C21 | C25 | 0.1° | 0.0° |
| C23 | N22 | C21 | H13 | 180.0° | 179.9° |
| C23 | N22 | C21 | N20 | 179.8° | 180.0° |
| N22 | C23 | C24 | H3 | 179.7° | 180.0° |
| C15 | C17 | C25 | N18 | 179.0° | 180.0° |
| C15 | C17 | C25 | C21 | 179.4° | 179.7° |
| C15 | C17 | N18 | C19 | 179.5° | 180.0° |
| C17 | C15 | C14 | H1 | 0.5° | 0.0° |
| C17 | C15 | C16 | H9 | 0.6° | 0.5° |
| C17 | C25 | C21 | N22 | 179.8° | 179.7° |
| C17 | C25 | C21 | N20 | 0.1° | 0.3° |
| C25 | C17 | N18 | C19 | 0.5° | 0.0° |
| C17 | C25 | C24 | H3 | 0.2° | 0.3° |
| C21 | C25 | C17 | N18 | 0.5° | 0.3° |
| C25 | C21 | N22 | N20 | 179.7° | 180.0° |
| C25 | C21 | N20 | C19 | 0.3° | 0.0° |
| C21 | C25 | C24 | H3 | 179.8° | 180.0° |
| C25 | C21 | N22 | H13 | 179.9° | 179.9° |
| C17 | N18 | C19 | N20 | 0.1° | 0.3° |
| C17 | N18 | C19 | H2 | 179.9° | 179.9° |
| N22 | C21 | N20 | C19 | 179.3° | 180.0° |
| C21 | N22 | C23 | H10 | 179.7° | 180.0° |
| C21 | N20 | C19 | N18 | 0.3° | 0.3° |
| C21 | N20 | C19 | H2 | 179.7° | 179.9° |
| N20 | C21 | N22 | H13 | 0.2° | 0.1° |
| N18 | C19 | N20 | H2 | 180.0° | 179.6° |
| H1 | C14 | C13 | H8 | 0.3° | 0.2° |
| H3 | C24 | C23 | H10 | 0.3° | 0.1° |
| H4 | C04 | C05 | H6 | 81.8° | 175.0° |
| H5 | C04 | C05 | H6 | 159.2° | 65.1° |
| H7 | C12 | C13 | H8 | 0.3° | 0.0° |
| H10 | C23 | N22 | H13 | 0.3° | 0.1° |
