JAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.60Å | |
| C23 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C04 | sing | 1.48Å | 1.46Å | |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.35Å | Aromatic |
| C02 | C07 | doub | 1.38Å | 1.34Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.33Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | F08 | sing | 1.35Å | 1.39Å | |
| C06 | C09 | sing | 1.48Å | 1.60Å | |
| C09 | O10 | doub | 1.22Å | 1.19Å | |
| C09 | N11 | sing | 1.35Å | 1.48Å | |
| N11 | N12 | sing | 1.40Å | 1.46Å | |
| O14 | S13 | doub | 1.42Å | 1.43Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | S13 | sing | 1.66Å | 1.69Å | |
| S13 | C16 | sing | 1.76Å | 1.85Å | |
| S13 | O15 | doub | 1.42Å | 1.47Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | O22 | sing | 1.36Å | 1.44Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| O22 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 119.9° | 120.2° |
| C25 | C26 | C27 | 119.9° | 120.3° |
| C26 | C25 | H11 | 120.1° | 120.0° |
| C25 | C26 | H12 | 120.1° | 119.9° |
| C25 | C24 | C23 | 120.1° | 119.8° |
| C25 | C24 | H10 | 119.9° | 120.1° |
| C24 | C25 | H11 | 120.0° | 119.9° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C27 | C26 | H12 | 120.0° | 119.8° |
| C26 | C27 | H13 | 120.0° | 119.9° |
| C24 | C23 | C28 | 120.2° | 119.7° |
| C24 | C23 | C04 | 119.5° | 120.2° |
| C23 | C24 | H10 | 119.9° | 120.0° |
| C27 | C28 | C23 | 119.8° | 119.9° |
| C28 | C27 | H13 | 120.0° | 120.0° |
| C27 | C28 | H14 | 120.1° | 120.1° |
| C01 | C02 | C03 | 120.1° | 119.9° |
| C01 | C02 | C07 | 120.0° | 119.9° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C28 | C23 | C04 | 120.3° | 120.1° |
| C23 | C28 | H14 | 120.1° | 120.0° |
| C23 | C04 | C03 | 121.0° | 120.0° |
| C23 | C04 | C05 | 118.9° | 120.0° |
| C04 | C03 | C02 | 119.9° | 120.2° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C04 | C03 | H8 | 120.0° | 119.9° |
| C03 | C02 | C07 | 119.9° | 120.2° |
| C02 | C03 | H8 | 120.1° | 119.8° |
| C04 | C05 | C06 | 120.1° | 119.8° |
| C04 | C05 | H9 | 120.0° | 120.1° |
| C02 | C07 | C06 | 119.8° | 120.0° |
| C02 | C07 | F08 | 120.5° | 120.0° |
| C05 | C06 | C07 | 120.2° | 119.8° |
| C05 | C06 | C09 | 120.1° | 120.1° |
| C06 | C05 | H9 | 119.9° | 120.1° |
| C06 | C07 | F08 | 119.6° | 120.0° |
| C07 | C06 | C09 | 119.7° | 120.1° |
| C06 | C09 | O10 | 121.6° | 120.0° |
| C06 | C09 | N11 | 117.0° | 120.0° |
| O10 | C09 | N11 | 121.4° | 120.0° |
| C09 | N11 | N12 | 121.2° | 120.0° |
| C09 | N11 | H15 | 119.4° | 120.0° |
| N11 | N12 | S13 | 119.6° | 120.0° |
| N12 | N11 | H15 | 119.4° | 120.0° |
| N11 | N12 | H16 | 106.9° | 120.0° |
| O14 | S13 | N12 | 111.9° | 106.4° |
| O14 | S13 | C16 | 109.4° | 106.4° |
| O14 | S13 | O15 | 102.1° | 123.1° |
| C18 | C17 | C16 | 119.4° | 120.1° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H1 | 120.3° | 119.9° |
| C17 | C18 | H2 | 120.1° | 119.9° |
| C17 | C16 | S13 | 120.4° | 120.0° |
| C17 | C16 | C21 | 120.8° | 120.1° |
| C16 | C17 | H1 | 120.3° | 120.0° |
| C18 | C19 | C20 | 120.3° | 119.9° |
| C19 | C18 | H2 | 120.1° | 120.0° |
| C18 | C19 | H3 | 119.9° | 120.1° |
| N12 | S13 | C16 | 111.1° | 107.3° |
| N12 | S13 | O15 | 110.2° | 106.4° |
| S13 | N12 | H16 | 106.9° | 120.0° |
| C16 | S13 | O15 | 111.9° | 106.4° |
| S13 | C16 | C21 | 118.8° | 119.9° |
| C16 | C21 | C20 | 119.8° | 119.9° |
| C16 | C21 | H4 | 120.1° | 120.1° |
| C19 | C20 | C21 | 119.9° | 119.9° |
| C19 | C20 | O22 | 120.6° | 120.0° |
| C20 | C19 | H3 | 119.8° | 120.0° |
| C21 | C20 | O22 | 119.6° | 120.0° |
| C20 | C21 | H4 | 120.1° | 120.0° |
| C20 | O22 | H17 | 109.5° | 114.0° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H11 | 180.0° | 179.9° |
| C25 | C26 | C27 | H12 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.1° |
| C26 | C25 | C24 | H10 | 179.7° | 179.9° |
| C25 | C26 | C27 | H13 | 179.7° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.1° |
| C25 | C24 | C23 | H10 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 0.7° | 0.0° |
| C25 | C24 | C23 | C04 | 179.3° | 179.7° |
| C24 | C25 | C26 | H12 | 179.8° | 180.0° |
| C26 | C27 | C28 | H13 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.1° | 0.0° |
| C27 | C26 | C25 | H11 | 179.8° | 180.0° |
| C26 | C27 | C28 | H14 | 179.9° | 179.7° |
| C24 | C23 | C28 | C27 | 0.6° | 0.0° |
| C24 | C23 | C28 | C04 | 178.6° | 179.7° |
| C24 | C23 | C04 | C03 | 34.7° | 0.3° |
| C24 | C23 | C04 | C05 | 144.6° | 179.7° |
| C23 | C24 | C25 | H11 | 179.7° | 180.0° |
| C24 | C23 | C28 | H14 | 179.4° | 179.7° |
| C27 | C28 | C23 | H14 | 180.0° | 179.7° |
| C27 | C28 | C23 | C04 | 179.2° | 179.7° |
| C28 | C27 | C26 | H12 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C01 | C02 | C03 | C07 | 179.9° | 179.7° |
| C01 | C02 | C07 | C06 | 179.8° | 179.8° |
| C01 | C02 | C07 | F08 | 0.3° | 0.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C01 | C02 | C03 | H8 | 0.1° | 0.0° |
| C28 | C23 | C04 | C03 | 146.7° | 180.0° |
| C28 | C23 | C04 | C05 | 34.0° | 0.0° |
| C28 | C23 | C24 | H10 | 179.3° | 180.0° |
| C23 | C28 | C27 | H13 | 179.9° | 180.0° |
| C23 | C04 | C03 | C05 | 179.3° | 180.0° |
| C23 | C04 | C03 | C02 | 179.6° | 179.9° |
| C23 | C04 | C05 | C06 | 179.6° | 180.0° |
| C23 | C04 | C03 | H8 | 0.4° | 0.0° |
| C23 | C04 | C05 | H9 | 0.4° | 0.0° |
| C04 | C23 | C24 | H10 | 0.7° | 0.4° |
| C04 | C23 | C28 | H14 | 0.8° | 0.0° |
| C04 | C03 | C02 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 0.2° | 0.3° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C05 | H9 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C07 | C06 | 0.3° | 0.5° |
| C03 | C02 | C07 | F08 | 179.8° | 179.7° |
| C03 | C02 | C01 | H5 | 90.0° | 89.7° |
| C03 | C02 | C01 | H6 | 150.0° | 30.3° |
| C03 | C02 | C01 | H7 | 30.1° | 150.3° |
| C04 | C05 | C06 | H9 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.3° | 0.2° |
| C04 | C05 | C06 | C09 | 179.3° | 179.9° |
| C05 | C04 | C03 | H8 | 179.8° | 180.0° |
| C02 | C07 | C06 | C05 | 0.3° | 0.5° |
| C02 | C07 | C06 | F08 | 179.5° | 179.8° |
| C02 | C07 | C06 | C09 | 179.3° | 179.7° |
| C07 | C02 | C01 | H5 | 90.0° | 90.0° |
| C07 | C02 | C01 | H6 | 30.0° | 150.0° |
| C07 | C02 | C01 | H7 | 150.0° | 30.0° |
| C07 | C02 | C03 | H8 | 179.8° | 179.8° |
| C05 | C06 | C07 | C09 | 179.0° | 179.8° |
| C05 | C06 | C07 | F08 | 179.9° | 179.8° |
| C05 | C06 | C09 | O10 | 56.5° | 180.0° |
| C05 | C06 | C09 | N11 | 122.3° | 0.0° |
| C07 | C06 | C09 | O10 | 124.6° | 0.2° |
| C07 | C06 | C09 | N11 | 56.6° | 179.8° |
| C07 | C06 | C05 | H9 | 179.7° | 179.8° |
| F08 | C07 | C06 | C09 | 1.2° | 0.1° |
| C06 | C09 | O10 | N11 | 178.8° | 180.0° |
| C06 | C09 | N11 | N12 | 179.8° | 180.0° |
| C09 | C06 | C05 | H9 | 0.7° | 0.0° |
| C06 | C09 | N11 | H15 | 0.2° | 0.0° |
| O10 | C09 | N11 | N12 | 1.0° | 0.0° |
| O10 | C09 | N11 | H15 | 179.0° | 180.0° |
| C09 | N11 | N12 | H15 | 180.0° | 180.0° |
| C09 | N11 | N12 | S13 | 85.8° | 125.0° |
| C09 | N11 | N12 | H16 | 152.7° | 55.0° |
| N11 | N12 | S13 | O14 | 48.5° | 53.6° |
| N11 | N12 | S13 | H16 | 121.4° | 180.0° |
| N11 | N12 | S13 | C16 | 74.1° | 60.0° |
| N11 | N12 | S13 | O15 | 161.4° | 173.6° |
| O14 | S13 | C16 | C17 | 55.9° | 23.9° |
| O14 | S13 | N12 | C16 | 122.6° | 113.5° |
| O14 | S13 | N12 | O15 | 112.8° | 132.9° |
| O14 | S13 | C16 | O15 | 112.3° | 132.8° |
| O14 | S13 | C16 | C21 | 123.5° | 156.4° |
| O14 | S13 | N12 | H16 | 169.9° | 126.4° |
| C18 | C17 | C16 | H1 | 180.0° | 180.0° |
| C17 | C18 | C19 | H2 | 180.0° | 179.9° |
| C18 | C17 | C16 | S13 | 179.7° | 179.7° |
| C18 | C17 | C16 | C21 | 0.3° | 0.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H3 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | S13 | N12 | 68.2° | 89.7° |
| C17 | C16 | S13 | C21 | 179.3° | 179.7° |
| C17 | C16 | S13 | O15 | 168.2° | 156.7° |
| C17 | C16 | C21 | C20 | 0.5° | 0.0° |
| C16 | C17 | C18 | H2 | 179.8° | 180.0° |
| C17 | C16 | C21 | H4 | 179.5° | 180.0° |
| C18 | C19 | C20 | H3 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | O22 | 180.0° | 180.0° |
| C19 | C18 | C17 | H1 | 179.9° | 180.0° |
| N12 | S13 | C16 | O15 | 123.7° | 113.6° |
| N12 | S13 | C16 | C21 | 112.5° | 90.0° |
| S13 | N12 | N11 | H15 | 94.1° | 55.0° |
| S13 | C16 | C21 | C20 | 179.8° | 179.7° |
| S13 | C16 | C17 | H1 | 0.3° | 0.3° |
| S13 | C16 | C21 | H4 | 0.2° | 0.3° |
| C16 | S13 | N12 | H16 | 47.4° | 120.0° |
| O15 | S13 | C16 | C21 | 11.2° | 23.6° |
| O15 | S13 | N12 | H16 | 77.2° | 6.4° |
| C16 | C21 | C20 | C19 | 0.4° | 0.0° |
| C16 | C21 | C20 | H4 | 180.0° | 180.0° |
| C16 | C21 | C20 | O22 | 179.9° | 180.0° |
| C21 | C16 | C17 | H1 | 179.7° | 180.0° |
| C19 | C20 | C21 | O22 | 179.7° | 179.9° |
| C20 | C19 | C18 | H2 | 179.9° | 180.0° |
| C19 | C20 | C21 | H4 | 179.5° | 180.0° |
| C19 | C20 | O22 | H17 | 180.0° | 90.0° |
| C21 | C20 | C19 | H3 | 179.8° | 180.0° |
| C21 | C20 | O22 | H17 | 0.3° | 90.0° |
| O22 | C20 | C19 | H3 | 0.1° | 0.1° |
| O22 | C20 | C21 | H4 | 0.2° | 0.1° |
| H1 | C17 | C18 | H2 | 0.1° | 0.0° |
| H2 | C18 | C19 | H3 | 0.1° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H10 | C24 | C25 | H11 | 0.3° | 0.0° |
| H11 | C25 | C26 | H12 | 0.2° | 0.1° |
| H12 | C26 | C27 | H13 | 0.3° | 0.1° |
| H13 | C27 | C28 | H14 | 0.1° | 0.4° |
| H15 | N11 | N12 | H16 | 27.3° | 125.0° |
