LV0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C19 | sing | 1.32Å | 1.47Å | Aromatic |
| N18 | C17 | doub | 1.29Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.44Å | |
| C19 | C20 | doub | 1.34Å | 1.42Å | Aromatic |
| C17 | S21 | sing | 1.71Å | 1.62Å | Aromatic |
| N15 | C14 | sing | 1.35Å | 1.45Å | |
| O22 | C14 | doub | 1.21Å | 1.18Å | |
| C20 | S21 | sing | 1.76Å | 1.61Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.41Å | |
| C12 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | C23 | sing | 1.48Å | 1.54Å | |
| C11 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| O13 | H16 | sing | 0.97Å | 0.95Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| N15 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 111.1° | 117.1° |
| N18 | C19 | C20 | 109.6° | 114.5° |
| N18 | C19 | H20 | 125.2° | 122.8° |
| N18 | C17 | C16 | 121.4° | 124.9° |
| N18 | C17 | S21 | 110.6° | 110.2° |
| C17 | C16 | N15 | 121.7° | 109.5° |
| C16 | C17 | S21 | 128.0° | 124.9° |
| C17 | C16 | H18 | 106.3° | 109.5° |
| C17 | C16 | H19 | 106.3° | 109.5° |
| C16 | N15 | C14 | 123.7° | 120.0° |
| N15 | C16 | H18 | 106.3° | 109.5° |
| N15 | C16 | H19 | 106.3° | 109.4° |
| C16 | N15 | H21 | 118.1° | 120.0° |
| C19 | C20 | S21 | 110.4° | 108.0° |
| C19 | C20 | H17 | 124.8° | 126.0° |
| C20 | C19 | H20 | 125.2° | 122.8° |
| C17 | S21 | C20 | 98.3° | 90.3° |
| N15 | C14 | O22 | 121.4° | 120.0° |
| N15 | C14 | C12 | 117.4° | 120.0° |
| C14 | N15 | H21 | 118.1° | 120.0° |
| O22 | C14 | C12 | 121.3° | 120.0° |
| S21 | C20 | H17 | 124.8° | 126.0° |
| C14 | C12 | O13 | 107.9° | 109.4° |
| C14 | C12 | C04 | 112.0° | 109.5° |
| C14 | C12 | H14 | 108.1° | 109.4° |
| O13 | C12 | C04 | 111.1° | 109.5° |
| O13 | C12 | H14 | 109.7° | 109.5° |
| C12 | O13 | H16 | 109.5° | 114.0° |
| C12 | C04 | C05 | 110.0° | 109.5° |
| C12 | C04 | N03 | 109.2° | 109.5° |
| C12 | C04 | H7 | 109.4° | 109.5° |
| C04 | C12 | H14 | 108.0° | 109.5° |
| C05 | C04 | N03 | 108.2° | 109.5° |
| C04 | C05 | C06 | 107.9° | 109.4° |
| C05 | C04 | H7 | 109.6° | 109.5° |
| C04 | C05 | H8 | 109.8° | 109.5° |
| C04 | C05 | H9 | 109.9° | 109.5° |
| C04 | N03 | C02 | 117.9° | 120.0° |
| N03 | C04 | H7 | 110.5° | 109.5° |
| C04 | N03 | H15 | 121.1° | 120.1° |
| C05 | C06 | C11 | 119.8° | 120.0° |
| C05 | C06 | C07 | 119.7° | 120.0° |
| C06 | C05 | H8 | 109.9° | 109.5° |
| C06 | C05 | H9 | 109.9° | 109.4° |
| O01 | C02 | N03 | 117.8° | 120.0° |
| O01 | C02 | C23 | 122.7° | 120.0° |
| N03 | C02 | C23 | 119.5° | 120.0° |
| C02 | N03 | H15 | 121.0° | 119.9° |
| C02 | C23 | C28 | 120.4° | 120.1° |
| C02 | C23 | C24 | 121.0° | 120.2° |
| C06 | C11 | C10 | 120.1° | 120.0° |
| C11 | C06 | C07 | 120.5° | 120.0° |
| C06 | C11 | H13 | 120.0° | 120.0° |
| C11 | C10 | C09 | 119.2° | 120.0° |
| C11 | C10 | H6 | 120.4° | 120.0° |
| C10 | C11 | H13 | 120.0° | 120.0° |
| C23 | C28 | C27 | 121.3° | 119.8° |
| C28 | C23 | C24 | 118.5° | 119.7° |
| C23 | C28 | H5 | 119.4° | 120.1° |
| C28 | C27 | C26 | 120.0° | 120.2° |
| C28 | C27 | H4 | 120.0° | 119.9° |
| C27 | C28 | H5 | 119.4° | 120.1° |
| C06 | C07 | C08 | 119.4° | 120.0° |
| C06 | C07 | H10 | 120.3° | 120.0° |
| C23 | C24 | C25 | 120.3° | 119.9° |
| C23 | C24 | H1 | 119.9° | 120.1° |
| C27 | C26 | C25 | 118.6° | 120.3° |
| C27 | C26 | H3 | 120.7° | 119.8° |
| C26 | C27 | H4 | 120.0° | 119.9° |
| C10 | C09 | C08 | 120.8° | 120.0° |
| C09 | C10 | H6 | 120.4° | 120.0° |
| C10 | C09 | H12 | 119.6° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C08 | C07 | H10 | 120.3° | 120.0° |
| C07 | C08 | H11 | 120.0° | 120.0° |
| C24 | C25 | C26 | 121.3° | 120.1° |
| C25 | C24 | H1 | 119.8° | 120.0° |
| C24 | C25 | H2 | 119.4° | 120.0° |
| C26 | C25 | H2 | 119.4° | 119.9° |
| C25 | C26 | H3 | 120.7° | 119.9° |
| C09 | C08 | H11 | 120.0° | 120.0° |
| C08 | C09 | H12 | 119.6° | 120.0° |
| H8 | C05 | H9 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N18 | C17 | C16 | 179.3° | 179.8° |
| N18 | C19 | C20 | H20 | 180.0° | 179.6° |
| C19 | N18 | C17 | S21 | 0.3° | 0.0° |
| N18 | C19 | C20 | S21 | 0.8° | 0.5° |
| N18 | C19 | C20 | H17 | 179.2° | 179.9° |
| N18 | C17 | C16 | S21 | 179.5° | 179.7° |
| N18 | C17 | C16 | N15 | 171.2° | 90.3° |
| C17 | N18 | C19 | C20 | 0.3° | 0.3° |
| N18 | C17 | S21 | C20 | 0.7° | 0.2° |
| N18 | C17 | C16 | H18 | 49.5° | 149.7° |
| N18 | C17 | C16 | H19 | 67.2° | 29.7° |
| C17 | N18 | C19 | H20 | 179.7° | 179.9° |
| C17 | C16 | N15 | H18 | 121.7° | 120.0° |
| C17 | C16 | N15 | H19 | 121.7° | 120.0° |
| C17 | C16 | N15 | C14 | 66.8° | 180.0° |
| C16 | C17 | S21 | C20 | 178.8° | 180.0° |
| C17 | C16 | H18 | H19 | 114.5° | 120.0° |
| C17 | C16 | N15 | H21 | 113.2° | 0.0° |
| N15 | C16 | C17 | S21 | 8.3° | 90.0° |
| C16 | N15 | C14 | H21 | 180.0° | 179.9° |
| C16 | N15 | C14 | O22 | 3.3° | 0.1° |
| C16 | N15 | C14 | C12 | 176.3° | 180.0° |
| N15 | C16 | H18 | H19 | 114.5° | 119.9° |
| C19 | C20 | S21 | C17 | 0.9° | 0.4° |
| C19 | C20 | S21 | H17 | 180.0° | 179.6° |
| C17 | S21 | C20 | H17 | 179.2° | 180.0° |
| S21 | C17 | C16 | H18 | 130.0° | 30.0° |
| S21 | C17 | C16 | H19 | 113.4° | 150.0° |
| N15 | C14 | O22 | C12 | 179.6° | 180.0° |
| N15 | C14 | C12 | O13 | 13.4° | 175.0° |
| N15 | C14 | C12 | C04 | 136.0° | 65.0° |
| N15 | C14 | C12 | H14 | 105.1° | 55.0° |
| C14 | N15 | C16 | H18 | 54.9° | 59.9° |
| C14 | N15 | C16 | H19 | 171.5° | 60.0° |
| O22 | C14 | C12 | O13 | 167.0° | 5.0° |
| O22 | C14 | C12 | C04 | 44.4° | 115.0° |
| O22 | C14 | C12 | H14 | 74.5° | 125.0° |
| O22 | C14 | N15 | H21 | 176.7° | 180.0° |
| S21 | C20 | C19 | H20 | 179.2° | 180.0° |
| C14 | C12 | O13 | C04 | 123.1° | 120.0° |
| C14 | C12 | O13 | H14 | 117.5° | 120.0° |
| C14 | C12 | C04 | H14 | 118.9° | 120.0° |
| C14 | C12 | C04 | C05 | 170.9° | 175.0° |
| C14 | C12 | C04 | N03 | 70.5° | 55.0° |
| C14 | C12 | C04 | H7 | 50.5° | 65.0° |
| C14 | C12 | O13 | H16 | 180.0° | 60.0° |
| C12 | C14 | N15 | H21 | 3.7° | 0.0° |
| O13 | C12 | C04 | H14 | 120.4° | 120.0° |
| O13 | C12 | C04 | C05 | 68.4° | 55.0° |
| O13 | C12 | C04 | N03 | 50.2° | 65.0° |
| O13 | C12 | C04 | H7 | 171.2° | 175.0° |
| C12 | C04 | C05 | N03 | 119.2° | 120.0° |
| C12 | C04 | C05 | H7 | 120.3° | 120.0° |
| C12 | C04 | N03 | H7 | 120.4° | 120.0° |
| C12 | C04 | C05 | C06 | 173.8° | 175.0° |
| C12 | C04 | N03 | C02 | 124.8° | 155.0° |
| C12 | C04 | C05 | H8 | 54.0° | 55.0° |
| C12 | C04 | C05 | H9 | 66.5° | 65.0° |
| C12 | C04 | N03 | H15 | 55.2° | 25.0° |
| C04 | C12 | O13 | H16 | 56.9° | 60.0° |
| C05 | C04 | N03 | H7 | 119.9° | 120.0° |
| C04 | C05 | C06 | H8 | 119.7° | 120.0° |
| C04 | C05 | C06 | H9 | 119.8° | 120.0° |
| C05 | C04 | N03 | C02 | 115.5° | 85.0° |
| C04 | C05 | C06 | C11 | 79.0° | 89.8° |
| C04 | C05 | C06 | C07 | 99.6° | 90.0° |
| C04 | C05 | H8 | H9 | 120.7° | 120.1° |
| C05 | C04 | C12 | H14 | 52.0° | 65.0° |
| C05 | C04 | N03 | H15 | 64.5° | 95.0° |
| N03 | C04 | C05 | C06 | 67.0° | 65.0° |
| C04 | N03 | C02 | O01 | 0.3° | 0.2° |
| C04 | N03 | C02 | H15 | 180.0° | 180.0° |
| C04 | N03 | C02 | C23 | 179.2° | 180.0° |
| N03 | C04 | C05 | H8 | 173.2° | 175.0° |
| N03 | C04 | C05 | H9 | 52.8° | 55.0° |
| N03 | C04 | C12 | H14 | 170.6° | 175.0° |
| C05 | C06 | C11 | C07 | 178.6° | 179.8° |
| C05 | C06 | C11 | C10 | 179.6° | 180.0° |
| C05 | C06 | C07 | C08 | 179.4° | 179.8° |
| C06 | C05 | C04 | H7 | 53.5° | 55.0° |
| C06 | C05 | H8 | H9 | 120.8° | 119.9° |
| C05 | C06 | C07 | H10 | 0.6° | 0.0° |
| C05 | C06 | C11 | H13 | 0.4° | 0.0° |
| O01 | C02 | N03 | C23 | 179.5° | 179.8° |
| O01 | C02 | C23 | C28 | 98.0° | 179.8° |
| O01 | C02 | C23 | C24 | 83.6° | 0.0° |
| O01 | C02 | N03 | H15 | 179.7° | 179.8° |
| N03 | C02 | C23 | C28 | 81.5° | 0.0° |
| N03 | C02 | C23 | C24 | 96.9° | 179.7° |
| C02 | N03 | C04 | H7 | 4.4° | 35.0° |
| C02 | C23 | C28 | C24 | 178.5° | 179.7° |
| C02 | C23 | C28 | C27 | 179.8° | 179.8° |
| C02 | C23 | C24 | C25 | 179.5° | 180.0° |
| C02 | C23 | C24 | H1 | 0.5° | 0.0° |
| C02 | C23 | C28 | H5 | 0.2° | 0.0° |
| C23 | C02 | N03 | H15 | 0.7° | 0.0° |
| C06 | C11 | C10 | H13 | 180.0° | 180.0° |
| C06 | C11 | C10 | C09 | 0.6° | 0.0° |
| C11 | C06 | C07 | C08 | 0.8° | 0.4° |
| C06 | C11 | C10 | H6 | 179.3° | 180.0° |
| C11 | C06 | C05 | H8 | 40.7° | 150.2° |
| C11 | C06 | C05 | H9 | 161.2° | 30.2° |
| C11 | C06 | C07 | H10 | 179.2° | 179.8° |
| C10 | C11 | C06 | C07 | 1.0° | 0.2° |
| C11 | C10 | C09 | H6 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C11 | C10 | C09 | H12 | 180.0° | 179.9° |
| C23 | C28 | C27 | H5 | 180.0° | 179.8° |
| C23 | C28 | C27 | C26 | 0.7° | 0.5° |
| C28 | C23 | C24 | C25 | 1.0° | 0.2° |
| C28 | C23 | C24 | H1 | 179.0° | 179.8° |
| C23 | C28 | C27 | H4 | 179.3° | 179.7° |
| C27 | C28 | C23 | C24 | 1.3° | 0.5° |
| C28 | C27 | C26 | H4 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.3° | 0.2° |
| C28 | C27 | C26 | H3 | 179.7° | 179.8° |
| C06 | C07 | C08 | H10 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 0.3° | 0.4° |
| C07 | C06 | C05 | H8 | 140.7° | 30.0° |
| C07 | C06 | C05 | H9 | 20.2° | 150.0° |
| C06 | C07 | C08 | H11 | 179.8° | 179.7° |
| C07 | C06 | C11 | H13 | 178.9° | 179.8° |
| C23 | C24 | C25 | H1 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H2 | 179.9° | 180.0° |
| C24 | C23 | C28 | H5 | 178.7° | 179.7° |
| C27 | C26 | C25 | C24 | 0.6° | 0.0° |
| C27 | C26 | C25 | H3 | 180.0° | 180.0° |
| C27 | C26 | C25 | H2 | 179.4° | 180.0° |
| C26 | C27 | C28 | H5 | 179.3° | 179.7° |
| C10 | C09 | C08 | C07 | 0.1° | 0.2° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C10 | C09 | C08 | H11 | 179.9° | 179.9° |
| C09 | C10 | C11 | H13 | 179.3° | 180.0° |
| C07 | C08 | C09 | H11 | 180.0° | 179.9° |
| C07 | C08 | C09 | H12 | 179.8° | 179.9° |
| C24 | C25 | C26 | H2 | 180.0° | 180.0° |
| C24 | C25 | C26 | H3 | 179.4° | 179.9° |
| C26 | C25 | C24 | H1 | 179.9° | 180.0° |
| C25 | C26 | C27 | H4 | 179.7° | 180.0° |
| C08 | C09 | C10 | H6 | 179.9° | 179.9° |
| C09 | C08 | C07 | H10 | 179.8° | 179.8° |
| H1 | C24 | C25 | H2 | 0.1° | 0.0° |
| H2 | C25 | C26 | H3 | 0.6° | 0.0° |
| H3 | C26 | C27 | H4 | 0.3° | 0.0° |
| H4 | C27 | C28 | H5 | 0.7° | 0.1° |
| H6 | C10 | C09 | H12 | 0.1° | 0.1° |
| H6 | C10 | C11 | H13 | 0.7° | 0.0° |
| H7 | C04 | C05 | H8 | 66.3° | 65.0° |
| H7 | C04 | C05 | H9 | 173.3° | 174.9° |
| H7 | C04 | C12 | H14 | 68.4° | 55.0° |
| H7 | C04 | N03 | H15 | 175.5° | 145.0° |
| H10 | C07 | C08 | H11 | 0.2° | 0.1° |
| H11 | C08 | C09 | H12 | 0.2° | 0.0° |
| H14 | C12 | O13 | H16 | 62.5° | 180.0° |
| H17 | C20 | C19 | H20 | 0.8° | 0.3° |
| H18 | C16 | N15 | H21 | 125.1° | 120.0° |
| H19 | C16 | N15 | H21 | 8.5° | 120.0° |
