NXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | S21 | doub | 1.42Å | 1.47Å | |
| C25 | N24 | sing | 1.47Å | 1.43Å | |
| C25 | C18 | sing | 1.51Å | 1.56Å | |
| N24 | S21 | sing | 1.67Å | 1.66Å | |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| S21 | O22 | doub | 1.42Å | 1.47Å | |
| S21 | O20 | sing | 1.52Å | 1.62Å | |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.45Å | |
| C19 | C14 | doub | 1.41Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.41Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C03 | sing | 1.48Å | 1.41Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| F07 | C04 | sing | 1.35Å | 1.35Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | S21 | N24 | 101.2° | 106.8° |
| O23 | S21 | O22 | 113.5° | 123.5° |
| O23 | S21 | O20 | 109.8° | 106.7° |
| N24 | C25 | C18 | 118.8° | 109.6° |
| C25 | N24 | S21 | 110.9° | 116.0° |
| N24 | C25 | H12 | 107.1° | 109.4° |
| N24 | C25 | H13 | 107.1° | 109.4° |
| C25 | N24 | H14 | 109.1° | 122.0° |
| C25 | C18 | C17 | 117.9° | 116.5° |
| C25 | C18 | C19 | 122.7° | 123.7° |
| C18 | C25 | H12 | 107.1° | 109.5° |
| C18 | C25 | H13 | 107.1° | 109.4° |
| N24 | S21 | O22 | 113.0° | 106.8° |
| N24 | S21 | O20 | 112.0° | 104.6° |
| S21 | N24 | H14 | 109.1° | 122.0° |
| C18 | C17 | C16 | 119.8° | 121.1° |
| C17 | C18 | C19 | 119.4° | 119.8° |
| C18 | C17 | H11 | 120.1° | 119.5° |
| C17 | C16 | C15 | 121.0° | 119.8° |
| C17 | C16 | H10 | 119.5° | 120.1° |
| C16 | C17 | H11 | 120.1° | 119.4° |
| C18 | C19 | O20 | 120.7° | 125.2° |
| C18 | C19 | C14 | 121.1° | 119.0° |
| O22 | S21 | O20 | 107.3° | 107.0° |
| S21 | O20 | C19 | 117.1° | 116.4° |
| C16 | C15 | C14 | 120.9° | 119.7° |
| C16 | C15 | H9 | 119.6° | 120.2° |
| C15 | C16 | H10 | 119.5° | 120.1° |
| O20 | C19 | C14 | 118.2° | 115.7° |
| C19 | C14 | C15 | 117.7° | 120.6° |
| C19 | C14 | C11 | 121.1° | 119.7° |
| C15 | C14 | C11 | 121.1° | 119.7° |
| C14 | C15 | H9 | 119.5° | 120.2° |
| C14 | C11 | C10 | 124.0° | 120.0° |
| C14 | C11 | C12 | 119.1° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C10 | C11 | C12 | 116.9° | 120.0° |
| C11 | C10 | H8 | 119.7° | 120.0° |
| C10 | C09 | C08 | 122.3° | 120.0° |
| C10 | C09 | H7 | 118.8° | 120.0° |
| C09 | C10 | H8 | 119.7° | 120.0° |
| C11 | C12 | C13 | 122.5° | 120.0° |
| C11 | C12 | H1 | 118.8° | 120.0° |
| C09 | C08 | C13 | 116.7° | 120.0° |
| C09 | C08 | C03 | 123.0° | 120.0° |
| C08 | C09 | H7 | 118.8° | 120.0° |
| C12 | C13 | C08 | 121.0° | 120.0° |
| C13 | C12 | H1 | 118.8° | 120.0° |
| C12 | C13 | H2 | 119.5° | 120.0° |
| C13 | C08 | C03 | 120.3° | 120.0° |
| C08 | C13 | H2 | 119.5° | 120.0° |
| C08 | C03 | C02 | 123.2° | 120.1° |
| C08 | C03 | C04 | 119.8° | 120.1° |
| C02 | C03 | C04 | 117.0° | 119.8° |
| C03 | C02 | C01 | 120.7° | 119.9° |
| C03 | C02 | H4 | 119.6° | 120.1° |
| C03 | C04 | F07 | 120.8° | 120.1° |
| C03 | C04 | C05 | 122.7° | 119.8° |
| C02 | C01 | C06 | 120.8° | 120.1° |
| C02 | C01 | H3 | 119.6° | 119.9° |
| C01 | C02 | H4 | 119.7° | 120.0° |
| F07 | C04 | C05 | 116.6° | 120.1° |
| C04 | C05 | C06 | 119.7° | 120.1° |
| C04 | C05 | H5 | 120.1° | 119.9° |
| C01 | C06 | C05 | 119.2° | 120.3° |
| C06 | C01 | H3 | 119.6° | 119.9° |
| C01 | C06 | H6 | 120.4° | 119.9° |
| C06 | C05 | H5 | 120.2° | 120.0° |
| C05 | C06 | H6 | 120.4° | 119.8° |
| H12 | C25 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | S21 | N24 | C25 | 68.6° | 169.2° |
| O23 | S21 | N24 | O22 | 121.7° | 133.9° |
| O23 | S21 | N24 | O20 | 116.9° | 112.9° |
| O23 | S21 | O22 | O20 | 121.5° | 124.3° |
| O23 | S21 | O20 | C19 | 75.8° | 158.0° |
| O23 | S21 | N24 | H14 | 171.1° | 10.7° |
| N24 | C25 | C18 | H12 | 121.3° | 120.1° |
| N24 | C25 | C18 | H13 | 121.3° | 120.0° |
| C25 | N24 | S21 | H14 | 120.2° | 180.0° |
| N24 | C25 | C18 | C17 | 165.3° | 169.0° |
| N24 | C25 | C18 | C19 | 14.5° | 11.8° |
| C25 | N24 | S21 | O22 | 169.6° | 56.9° |
| C25 | N24 | S21 | O20 | 48.3° | 56.3° |
| N24 | C25 | H12 | H13 | 115.8° | 120.0° |
| C18 | C25 | N24 | S21 | 38.0° | 39.3° |
| C25 | C18 | C17 | C19 | 179.8° | 179.3° |
| C25 | C18 | C17 | C16 | 179.1° | 178.3° |
| C25 | C18 | C19 | O20 | 0.7° | 2.4° |
| C25 | C18 | C19 | C14 | 179.7° | 177.6° |
| C25 | C18 | C17 | H11 | 0.9° | 1.5° |
| C18 | C25 | H12 | H13 | 115.8° | 119.9° |
| C18 | C25 | N24 | H14 | 82.2° | 140.6° |
| N24 | S21 | O22 | O20 | 124.0° | 111.5° |
| N24 | S21 | O20 | C19 | 35.8° | 45.0° |
| S21 | N24 | C25 | H12 | 83.3° | 80.7° |
| S21 | N24 | C25 | H13 | 159.3° | 159.3° |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | O20 | 179.5° | 178.4° |
| C17 | C18 | C19 | C14 | 0.6° | 1.6° |
| C18 | C17 | C16 | H10 | 179.9° | 180.0° |
| C17 | C18 | C25 | H12 | 73.4° | 70.9° |
| C17 | C18 | C25 | H13 | 43.9° | 49.0° |
| C16 | C17 | C18 | C19 | 0.7° | 1.0° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.9° | 0.4° |
| C17 | C16 | C15 | H9 | 178.1° | 179.6° |
| C18 | C19 | O20 | S21 | 12.1° | 22.8° |
| C18 | C19 | O20 | C14 | 179.0° | 180.0° |
| C18 | C19 | C14 | C15 | 2.4° | 1.3° |
| C18 | C19 | C14 | C11 | 177.5° | 179.0° |
| C19 | C18 | C17 | H11 | 179.3° | 179.2° |
| C19 | C18 | C25 | H12 | 106.8° | 108.3° |
| C19 | C18 | C25 | H13 | 135.9° | 131.8° |
| O22 | S21 | O20 | C19 | 160.4° | 68.1° |
| O22 | S21 | N24 | H14 | 49.4° | 123.1° |
| S21 | O20 | C19 | C14 | 166.9° | 157.2° |
| O20 | S21 | N24 | H14 | 71.9° | 123.6° |
| C16 | C15 | C14 | C19 | 3.0° | 0.2° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C11 | 178.2° | 180.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.7° |
| O20 | C19 | C14 | C15 | 178.6° | 178.8° |
| O20 | C19 | C14 | C11 | 3.5° | 1.0° |
| C19 | C14 | C15 | C11 | 175.1° | 179.7° |
| C19 | C14 | C11 | C10 | 64.2° | 50.6° |
| C19 | C14 | C11 | C12 | 115.3° | 129.8° |
| C19 | C14 | C15 | H9 | 177.0° | 179.8° |
| C15 | C14 | C11 | C10 | 120.8° | 129.7° |
| C15 | C14 | C11 | C12 | 59.6° | 50.0° |
| C14 | C15 | C16 | H10 | 178.1° | 179.6° |
| C14 | C11 | C10 | C12 | 179.5° | 179.7° |
| C14 | C11 | C10 | C09 | 178.2° | 179.7° |
| C14 | C11 | C12 | C13 | 177.8° | 179.7° |
| C14 | C11 | C12 | H1 | 2.2° | 0.4° |
| C14 | C11 | C10 | H8 | 1.8° | 0.3° |
| C11 | C14 | C15 | H9 | 1.9° | 0.0° |
| C11 | C10 | C09 | H8 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 1.8° | 0.0° |
| C10 | C11 | C12 | C13 | 1.7° | 0.0° |
| C10 | C11 | C12 | H1 | 178.3° | 180.0° |
| C11 | C10 | C09 | H7 | 178.2° | 180.0° |
| C09 | C10 | C11 | C12 | 1.4° | 0.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 2.4° | 0.0° |
| C10 | C09 | C08 | C03 | 179.4° | 180.0° |
| C11 | C12 | C13 | H1 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 2.5° | 0.0° |
| C11 | C12 | C13 | H2 | 177.5° | 179.9° |
| C12 | C11 | C10 | H8 | 178.6° | 180.0° |
| C09 | C08 | C13 | C12 | 2.7° | 0.0° |
| C09 | C08 | C13 | C03 | 177.0° | 180.0° |
| C09 | C08 | C03 | C02 | 55.1° | 50.0° |
| C09 | C08 | C03 | C04 | 124.8° | 130.0° |
| C09 | C08 | C13 | H2 | 177.3° | 180.0° |
| C08 | C09 | C10 | H8 | 178.2° | 180.0° |
| C12 | C13 | C08 | H2 | 180.0° | 179.9° |
| C12 | C13 | C08 | C03 | 179.8° | 180.0° |
| C13 | C08 | C03 | C02 | 128.0° | 130.0° |
| C13 | C08 | C03 | C04 | 52.0° | 50.0° |
| C08 | C13 | C12 | H1 | 177.5° | 179.9° |
| C13 | C08 | C09 | H7 | 177.6° | 180.0° |
| C08 | C03 | C02 | C04 | 180.0° | 180.0° |
| C08 | C03 | C02 | C01 | 179.8° | 180.0° |
| C08 | C03 | C04 | F07 | 0.2° | 0.0° |
| C08 | C03 | C04 | C05 | 179.8° | 179.9° |
| C03 | C08 | C13 | H2 | 0.2° | 0.1° |
| C08 | C03 | C02 | H4 | 0.2° | 0.0° |
| C03 | C08 | C09 | H7 | 0.6° | 0.0° |
| C03 | C02 | C01 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | F07 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | C06 | 0.7° | 0.0° |
| C03 | C02 | C01 | H3 | 179.3° | 179.7° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C03 | C04 | F07 | C05 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C04 | C03 | C02 | H4 | 179.7° | 180.0° |
| C03 | C04 | C05 | H5 | 179.4° | 180.0° |
| C02 | C01 | C06 | H3 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 1.1° | 0.0° |
| C02 | C01 | C06 | H6 | 178.9° | 179.7° |
| F07 | C04 | C05 | C06 | 179.4° | 180.0° |
| F07 | C04 | C05 | H5 | 0.6° | 0.0° |
| C04 | C05 | C06 | C01 | 1.0° | 0.1° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C04 | C05 | C06 | H6 | 179.0° | 179.7° |
| C01 | C06 | C05 | H6 | 180.0° | 179.8° |
| C06 | C01 | C02 | H4 | 179.3° | 180.0° |
| C01 | C06 | C05 | H5 | 179.0° | 180.0° |
| C05 | C06 | C01 | H3 | 178.9° | 179.8° |
| H1 | C12 | C13 | H2 | 2.5° | 0.0° |
| H3 | C01 | C02 | H4 | 0.8° | 0.3° |
| H3 | C01 | C06 | H6 | 1.1° | 0.0° |
| H5 | C05 | C06 | H6 | 1.0° | 0.2° |
| H7 | C09 | C10 | H8 | 1.8° | 0.0° |
| H9 | C15 | C16 | H10 | 1.9° | 0.4° |
| H10 | C16 | C17 | H11 | 0.0° | 0.2° |
| H12 | C25 | N24 | H14 | 156.5° | 99.3° |
| H13 | C25 | N24 | H14 | 39.1° | 20.6° |
