NVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | O3 | doub | 1.42Å | 1.42Å | |
| S1 | N4 | sing | 1.66Å | 1.62Å | |
| S1 | C10 | sing | 1.76Å | 1.78Å | |
| N4 | C6 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.49Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.42Å | 1.40Å | Aromatic |
| C20 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C27 | sing | 1.42Å | 1.40Å | Aromatic |
| N22 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C23 | C34 | sing | 1.48Å | 1.49Å | Aromatic |
| C24 | N26 | doub | 1.31Å | 1.35Å | Aromatic |
| N26 | C27 | sing | 1.34Å | 1.35Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | C30 | sing | 1.36Å | 1.40Å | Aromatic |
| C30 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.38Å | Aromatic |
| C34 | C40 | sing | 1.40Å | 1.40Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | O52 | sing | 1.36Å | 1.39Å | |
| C38 | C39 | sing | 1.39Å | 1.38Å | Aromatic |
| C38 | O47 | sing | 1.36Å | 1.39Å | |
| C39 | C40 | doub | 1.38Å | 1.42Å | Aromatic |
| C39 | O42 | sing | 1.36Å | 1.39Å | |
| O42 | C43 | sing | 1.43Å | 1.43Å | |
| O47 | C48 | sing | 1.43Å | 1.45Å | |
| O52 | C53 | sing | 1.43Å | 1.46Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C48 | H48B | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C53 | H53B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 118.5° | 123.2° |
| O2 | S1 | N4 | 103.7° | 106.4° |
| O2 | S1 | C10 | 112.1° | 106.4° |
| O3 | S1 | N4 | 108.7° | 106.4° |
| O3 | S1 | C10 | 108.8° | 106.4° |
| N4 | S1 | C10 | 103.8° | 107.2° |
| S1 | N4 | C6 | 119.1° | 120.0° |
| S1 | N4 | HN4 | 106.4° | 119.9° |
| S1 | C10 | C11 | 118.8° | 119.9° |
| S1 | C10 | C18 | 120.7° | 119.9° |
| C6 | N4 | HN4 | 106.4° | 120.0° |
| N4 | C6 | H6 | 109.5° | 109.5° |
| N4 | C6 | H6A | 109.5° | 109.5° |
| N4 | C6 | H6B | 109.4° | 109.5° |
| C11 | C10 | C18 | 120.5° | 120.3° |
| C10 | C11 | C13 | 120.3° | 120.1° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C10 | C18 | C16 | 119.2° | 120.1° |
| C10 | C18 | H18 | 120.4° | 119.9° |
| C11 | C13 | C15 | 119.6° | 119.9° |
| C13 | C11 | H11 | 119.8° | 120.0° |
| C11 | C13 | H13 | 120.2° | 120.0° |
| C13 | C15 | C16 | 119.8° | 119.7° |
| C13 | C15 | C20 | 122.0° | 120.1° |
| C15 | C13 | H13 | 120.2° | 120.1° |
| C16 | C15 | C20 | 118.2° | 120.1° |
| C15 | C16 | C18 | 120.4° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C15 | C20 | C21 | 121.9° | 120.3° |
| C15 | C20 | C32 | 118.7° | 120.3° |
| C18 | C16 | H16 | 119.8° | 120.0° |
| C16 | C18 | H18 | 120.4° | 119.9° |
| C21 | C20 | C32 | 119.4° | 119.3° |
| C20 | C21 | N22 | 120.5° | 120.9° |
| C20 | C21 | C27 | 119.7° | 119.3° |
| C20 | C32 | C30 | 121.3° | 120.7° |
| C20 | C32 | H32 | 119.4° | 119.7° |
| N22 | C21 | C27 | 119.7° | 119.8° |
| C21 | N22 | C23 | 120.1° | 119.6° |
| C21 | C27 | N26 | 119.4° | 119.7° |
| C21 | C27 | C28 | 120.6° | 119.5° |
| N22 | C23 | C24 | 120.2° | 120.4° |
| N22 | C23 | C34 | 116.6° | 119.8° |
| C24 | C23 | C34 | 123.1° | 119.8° |
| C23 | C24 | N26 | 119.2° | 120.5° |
| C23 | C24 | H24 | 120.4° | 119.7° |
| C23 | C34 | C35 | 119.7° | 120.0° |
| C23 | C34 | C40 | 120.4° | 120.1° |
| C24 | N26 | C27 | 121.3° | 119.9° |
| N26 | C24 | H24 | 120.4° | 119.7° |
| N26 | C27 | C28 | 119.9° | 120.9° |
| C27 | C28 | C30 | 120.3° | 120.2° |
| C27 | C28 | H28 | 119.9° | 119.9° |
| C28 | C30 | C32 | 118.7° | 121.1° |
| C30 | C28 | H28 | 119.8° | 119.9° |
| C28 | C30 | H30 | 120.7° | 119.4° |
| C32 | C30 | H30 | 120.6° | 119.5° |
| C30 | C32 | H32 | 119.4° | 119.7° |
| C35 | C34 | C40 | 119.8° | 119.9° |
| C34 | C35 | C37 | 120.5° | 120.0° |
| C34 | C35 | H35 | 119.8° | 120.0° |
| C34 | C40 | C39 | 119.9° | 120.0° |
| C34 | C40 | H40 | 120.1° | 120.0° |
| C35 | C37 | C38 | 119.8° | 120.0° |
| C35 | C37 | O52 | 122.5° | 120.0° |
| C37 | C35 | H35 | 119.7° | 120.0° |
| C38 | C37 | O52 | 117.8° | 120.0° |
| C37 | C38 | C39 | 120.2° | 120.1° |
| C37 | C38 | O47 | 120.4° | 119.9° |
| C37 | O52 | C53 | 125.0° | 117.0° |
| C39 | C38 | O47 | 119.4° | 120.0° |
| C38 | C39 | C40 | 119.8° | 120.0° |
| C38 | C39 | O42 | 118.0° | 120.0° |
| C38 | O47 | C48 | 117.6° | 117.0° |
| C40 | C39 | O42 | 122.2° | 120.0° |
| C39 | C40 | H40 | 120.0° | 120.1° |
| C39 | O42 | C43 | 122.7° | 117.0° |
| O42 | C43 | H43 | 109.5° | 109.5° |
| O42 | C43 | H43A | 109.5° | 109.4° |
| O42 | C43 | H43B | 109.5° | 109.5° |
| O47 | C48 | H48 | 109.5° | 109.5° |
| O47 | C48 | H48A | 109.4° | 109.4° |
| O47 | C48 | H48B | 109.5° | 109.5° |
| O52 | C53 | H53 | 109.5° | 109.4° |
| O52 | C53 | H53A | 109.5° | 109.4° |
| O52 | C53 | H53B | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.4° | 109.4° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.4° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| H48 | C48 | H48A | 109.5° | 109.5° |
| H48 | C48 | H48B | 109.5° | 109.5° |
| H48A | C48 | H48B | 109.4° | 109.5° |
| H53 | C53 | H53A | 109.5° | 109.5° |
| H53 | C53 | H53B | 109.4° | 109.5° |
| H53A | C53 | H53B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | N4 | 117.9° | 123.0° |
| O2 | S1 | O3 | C10 | 129.6° | 123.0° |
| O2 | S1 | N4 | C10 | 117.3° | 113.6° |
| O2 | S1 | N4 | C6 | 34.8° | 178.6° |
| O2 | S1 | C10 | C11 | 28.9° | 23.5° |
| O2 | S1 | C10 | C18 | 150.9° | 156.2° |
| O2 | S1 | N4 | HN4 | 154.8° | 1.4° |
| O3 | S1 | N4 | C10 | 115.7° | 113.5° |
| O3 | S1 | N4 | C6 | 161.7° | 48.5° |
| O3 | S1 | C10 | C11 | 104.1° | 156.5° |
| O3 | S1 | C10 | C18 | 76.0° | 23.2° |
| O3 | S1 | N4 | HN4 | 78.3° | 131.5° |
| S1 | N4 | C6 | HN4 | 120.0° | 180.0° |
| N4 | S1 | C10 | C11 | 140.2° | 90.0° |
| N4 | S1 | C10 | C18 | 39.7° | 90.2° |
| S1 | N4 | C6 | H6 | 180.0° | 180.0° |
| S1 | N4 | C6 | H6A | 60.0° | 60.0° |
| S1 | N4 | C6 | H6B | 60.0° | 60.0° |
| C10 | S1 | N4 | C6 | 82.6° | 65.0° |
| S1 | C10 | C11 | C18 | 179.9° | 179.7° |
| S1 | C10 | C11 | C13 | 178.1° | 180.0° |
| S1 | C10 | C18 | C16 | 179.9° | 179.8° |
| C10 | S1 | N4 | HN4 | 37.5° | 115.0° |
| S1 | C10 | C11 | H11 | 1.9° | 0.0° |
| S1 | C10 | C18 | H18 | 0.1° | 0.0° |
| N4 | C6 | H6 | H6A | 120.0° | 120.0° |
| N4 | C6 | H6 | H6B | 120.0° | 120.0° |
| N4 | C6 | H6A | H6B | 120.0° | 120.0° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C13 | C15 | 2.6° | 0.0° |
| C11 | C10 | C18 | C16 | 0.2° | 0.5° |
| C10 | C11 | C13 | H13 | 177.4° | 180.0° |
| C11 | C10 | C18 | H18 | 179.8° | 179.7° |
| C18 | C10 | C11 | C13 | 2.0° | 0.3° |
| C10 | C18 | C16 | C15 | 1.0° | 0.5° |
| C10 | C18 | C16 | H18 | 180.0° | 179.8° |
| C18 | C10 | C11 | H11 | 178.0° | 179.8° |
| C10 | C18 | C16 | H16 | 179.0° | 179.7° |
| C11 | C13 | C15 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 1.3° | 0.0° |
| C11 | C13 | C15 | C20 | 180.0° | 180.0° |
| C13 | C15 | C16 | C20 | 178.7° | 180.0° |
| C13 | C15 | C16 | C18 | 0.4° | 0.3° |
| C13 | C15 | C20 | C21 | 36.7° | 130.0° |
| C13 | C15 | C20 | C32 | 141.5° | 50.2° |
| C15 | C13 | C11 | H11 | 177.4° | 180.0° |
| C13 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | C16 | C18 | H16 | 180.0° | 179.8° |
| C16 | C15 | C20 | C21 | 144.7° | 50.0° |
| C16 | C15 | C20 | C32 | 37.1° | 129.7° |
| C16 | C15 | C13 | H13 | 178.6° | 180.0° |
| C15 | C16 | C18 | H18 | 179.0° | 179.7° |
| C20 | C15 | C16 | C18 | 178.2° | 179.8° |
| C15 | C20 | C21 | C32 | 178.2° | 179.7° |
| C15 | C20 | C21 | N22 | 2.6° | 0.1° |
| C15 | C20 | C21 | C27 | 178.7° | 180.0° |
| C15 | C20 | C32 | C30 | 178.9° | 179.8° |
| C20 | C15 | C13 | H13 | 0.0° | 0.0° |
| C20 | C15 | C16 | H16 | 1.8° | 0.0° |
| C15 | C20 | C32 | H32 | 1.1° | 0.1° |
| C20 | C21 | N22 | C27 | 176.1° | 180.0° |
| C20 | C21 | N22 | C23 | 176.9° | 180.0° |
| C20 | C21 | C27 | N26 | 178.7° | 180.0° |
| C20 | C21 | C27 | C28 | 3.5° | 0.0° |
| C21 | C20 | C32 | C30 | 0.7° | 0.5° |
| C21 | C20 | C32 | H32 | 179.3° | 179.7° |
| C32 | C20 | C21 | N22 | 179.3° | 179.8° |
| C32 | C20 | C21 | C27 | 3.1° | 0.2° |
| C20 | C32 | C30 | C28 | 1.5° | 0.4° |
| C20 | C32 | C30 | H32 | 180.0° | 179.9° |
| C20 | C32 | C30 | H30 | 178.5° | 179.7° |
| C21 | N22 | C23 | C24 | 1.6° | 0.1° |
| C21 | N22 | C23 | C34 | 178.6° | 180.0° |
| N22 | C21 | C27 | N26 | 2.5° | 0.0° |
| N22 | C21 | C27 | C28 | 179.6° | 180.0° |
| C27 | C21 | N22 | C23 | 0.8° | 0.1° |
| C21 | C27 | N26 | C24 | 1.9° | 0.1° |
| C21 | C27 | N26 | C28 | 177.9° | 180.0° |
| C21 | C27 | C28 | C30 | 1.3° | 0.0° |
| C21 | C27 | C28 | H28 | 178.7° | 180.0° |
| N22 | C23 | C24 | C34 | 176.8° | 179.9° |
| N22 | C23 | C24 | N26 | 2.2° | 0.0° |
| N22 | C23 | C34 | C35 | 11.1° | 175.0° |
| N22 | C23 | C34 | C40 | 164.6° | 4.8° |
| N22 | C23 | C24 | H24 | 177.8° | 179.9° |
| C23 | C24 | N26 | H24 | 180.0° | 180.0° |
| C23 | C24 | N26 | C27 | 0.4° | 0.1° |
| C24 | C23 | C34 | C35 | 172.0° | 4.9° |
| C24 | C23 | C34 | C40 | 12.3° | 175.3° |
| C34 | C23 | C24 | N26 | 179.0° | 179.9° |
| C23 | C34 | C35 | C40 | 175.7° | 179.8° |
| C23 | C34 | C35 | C37 | 179.0° | 179.9° |
| C23 | C34 | C40 | C39 | 177.9° | 179.7° |
| C34 | C23 | C24 | H24 | 1.0° | 0.0° |
| C23 | C34 | C35 | H35 | 1.0° | 0.0° |
| C23 | C34 | C40 | H40 | 2.2° | 0.1° |
| C24 | N26 | C27 | C28 | 179.8° | 180.0° |
| N26 | C27 | C28 | C30 | 179.1° | 180.0° |
| C27 | N26 | C24 | H24 | 179.6° | 180.0° |
| N26 | C27 | C28 | H28 | 0.9° | 0.0° |
| C27 | C28 | C30 | H28 | 180.0° | 180.0° |
| C27 | C28 | C30 | C32 | 1.2° | 0.2° |
| C27 | C28 | C30 | H30 | 178.8° | 180.0° |
| C28 | C30 | C32 | H30 | 180.0° | 179.8° |
| C28 | C30 | C32 | H32 | 178.5° | 179.7° |
| C32 | C30 | C28 | H28 | 178.8° | 179.8° |
| C34 | C35 | C37 | H35 | 180.0° | 179.9° |
| C34 | C35 | C37 | C38 | 2.5° | 0.0° |
| C34 | C35 | C37 | O52 | 177.7° | 180.0° |
| C35 | C34 | C40 | C39 | 2.2° | 0.5° |
| C35 | C34 | C40 | H40 | 177.8° | 179.7° |
| C40 | C34 | C35 | C37 | 3.3° | 0.3° |
| C34 | C40 | C39 | C38 | 0.2° | 0.5° |
| C34 | C40 | C39 | H40 | 180.0° | 179.8° |
| C34 | C40 | C39 | O42 | 177.9° | 179.7° |
| C40 | C34 | C35 | H35 | 176.7° | 179.8° |
| C35 | C37 | C38 | O52 | 179.8° | 180.0° |
| C35 | C37 | C38 | C39 | 0.5° | 0.0° |
| C35 | C37 | C38 | O47 | 178.1° | 180.0° |
| C35 | C37 | O52 | C53 | 6.1° | 0.0° |
| C37 | C38 | C39 | O47 | 178.6° | 180.0° |
| C37 | C38 | C39 | C40 | 0.6° | 0.3° |
| C37 | C38 | C39 | O42 | 178.8° | 179.9° |
| C37 | C38 | O47 | C48 | 84.8° | 90.0° |
| C38 | C37 | O52 | C53 | 174.1° | 180.0° |
| C38 | C37 | C35 | H35 | 177.5° | 180.0° |
| O52 | C37 | C38 | C39 | 179.7° | 180.0° |
| O52 | C37 | C38 | O47 | 1.7° | 0.0° |
| O52 | C37 | C35 | H35 | 2.3° | 0.1° |
| C37 | O52 | C53 | H53 | 180.0° | 60.0° |
| C37 | O52 | C53 | H53A | 60.0° | 60.0° |
| C37 | O52 | C53 | H53B | 60.0° | 180.0° |
| C38 | C39 | C40 | O42 | 178.1° | 179.8° |
| C38 | C39 | O42 | C43 | 150.3° | 179.9° |
| C39 | C38 | O47 | C48 | 93.9° | 90.0° |
| C38 | C39 | C40 | H40 | 179.8° | 179.7° |
| O47 | C38 | C39 | C40 | 179.2° | 179.7° |
| O47 | C38 | C39 | O42 | 2.6° | 0.0° |
| C38 | O47 | C48 | H48 | 180.0° | 60.0° |
| C38 | O47 | C48 | H48A | 60.0° | 180.0° |
| C38 | O47 | C48 | H48B | 60.0° | 60.0° |
| C40 | C39 | O42 | C43 | 27.8° | 0.3° |
| O42 | C39 | C40 | H40 | 2.1° | 0.0° |
| C39 | O42 | C43 | H43 | 180.0° | 180.0° |
| C39 | O42 | C43 | H43A | 60.0° | 60.0° |
| C39 | O42 | C43 | H43B | 60.0° | 60.0° |
| O42 | C43 | H43 | H43A | 120.0° | 120.0° |
| O42 | C43 | H43 | H43B | 120.0° | 120.0° |
| O42 | C43 | H43A | H43B | 120.0° | 120.0° |
| O47 | C48 | H48 | H48A | 120.0° | 120.0° |
| O47 | C48 | H48 | H48B | 120.0° | 120.0° |
| O47 | C48 | H48A | H48B | 120.0° | 120.0° |
| O52 | C53 | H53 | H53A | 120.0° | 120.0° |
| O52 | C53 | H53 | H53B | 120.0° | 120.0° |
| O52 | C53 | H53A | H53B | 120.0° | 119.9° |
| HN4 | N4 | C6 | H6 | 60.0° | 0.0° |
| HN4 | N4 | C6 | H6A | 180.0° | 120.0° |
| HN4 | N4 | C6 | H6B | 60.0° | 120.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H11 | C11 | C13 | H13 | 2.6° | 0.0° |
| H16 | C16 | C18 | H18 | 1.0° | 0.1° |
| H28 | C28 | C30 | H30 | 1.1° | 0.0° |
| H30 | C30 | C32 | H32 | 1.5° | 0.1° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| H48 | C48 | H48A | H48B | 120.0° | 120.0° |
| H53 | C53 | H53A | H53B | 119.9° | 120.1° |
