A1BTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.34Å | 1.40Å | Aromatic |
| C03 | N04 | sing | 1.31Å | 1.38Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.73Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.35Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.72Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.50Å | |
| C06 | N08 | doub | 1.30Å | 1.26Å | |
| C06 | N07 | sing | 1.38Å | 1.35Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N07 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| N29 | C28 | doub | 1.30Å | 1.26Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N27 | sing | 1.40Å | 1.35Å | |
| C28 | N27 | sing | 1.38Å | 1.33Å | |
| C28 | C35 | sing | 1.48Å | 1.50Å | |
| C35 | S31 | sing | 1.76Å | 1.72Å | Aromatic |
| C35 | N34 | doub | 1.30Å | 1.36Å | Aromatic |
| S31 | C32 | sing | 1.71Å | 1.73Å | Aromatic |
| N34 | C33 | sing | 1.31Å | 1.37Å | Aromatic |
| C32 | C33 | doub | 1.34Å | 1.39Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| N07 | H19 | sing | 0.97Å | 1.00Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å | |
| N18 | H21 | sing | 1.01Å | 1.00Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å | |
| N29 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | N04 | 116.2° | 115.8° |
| C03 | C02 | S01 | 105.9° | 109.1° |
| C03 | C02 | H1 | 127.0° | 125.4° |
| C02 | C03 | H2 | 121.9° | 122.1° |
| C03 | N04 | C05 | 113.6° | 115.8° |
| N04 | C03 | H2 | 121.9° | 122.0° |
| C02 | S01 | C05 | 94.7° | 90.3° |
| S01 | C02 | H1 | 127.0° | 125.5° |
| N04 | C05 | S01 | 109.5° | 108.9° |
| N04 | C05 | C06 | 133.4° | 125.5° |
| S01 | C05 | C06 | 117.0° | 125.6° |
| C05 | C06 | N08 | 118.5° | 120.0° |
| C05 | C06 | N07 | 119.3° | 120.0° |
| N08 | C06 | N07 | 122.2° | 120.0° |
| C06 | N08 | H20 | 112.0° | 120.0° |
| C06 | N07 | C11 | 122.5° | 120.0° |
| C06 | N07 | H19 | 118.7° | 120.0° |
| C13 | C12 | C11 | 122.1° | 119.9° |
| C12 | C13 | C14 | 119.7° | 120.1° |
| C13 | C12 | H3 | 118.9° | 120.0° |
| C12 | C13 | H4 | 120.2° | 120.0° |
| C12 | C11 | N07 | 120.6° | 120.1° |
| C12 | C11 | C16 | 117.6° | 119.9° |
| C11 | C12 | H3 | 119.0° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.1° |
| C14 | C13 | H4 | 120.2° | 119.9° |
| C13 | C14 | H5 | 120.3° | 119.9° |
| N07 | C11 | C16 | 121.8° | 120.0° |
| C11 | N07 | H19 | 118.7° | 120.0° |
| C11 | C16 | C15 | 120.3° | 119.9° |
| C11 | C16 | H6 | 119.8° | 120.1° |
| C14 | C15 | C16 | 120.9° | 120.1° |
| C14 | C15 | C17 | 116.4° | 119.9° |
| C15 | C14 | H5 | 120.3° | 119.9° |
| C16 | C15 | C17 | 122.6° | 120.0° |
| C15 | C16 | H6 | 119.8° | 120.0° |
| C15 | C17 | N18 | 107.3° | 109.5° |
| C15 | C17 | H7 | 110.0° | 109.5° |
| C15 | C17 | H8 | 110.0° | 109.5° |
| C17 | N18 | C19 | 110.2° | 111.0° |
| N18 | C17 | H7 | 110.0° | 109.4° |
| N18 | C17 | H8 | 110.0° | 109.5° |
| C17 | N18 | H21 | 109.3° | 111.0° |
| N18 | C19 | C20 | 109.4° | 109.5° |
| N18 | C19 | H9 | 109.5° | 109.5° |
| N18 | C19 | H10 | 109.5° | 109.4° |
| C19 | N18 | H21 | 109.3° | 111.0° |
| C19 | C20 | C21 | 109.1° | 109.5° |
| C20 | C19 | H9 | 109.5° | 109.5° |
| C20 | C19 | H10 | 109.5° | 109.4° |
| C19 | C20 | H11 | 109.6° | 109.4° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C20 | C21 | C26 | 121.5° | 119.9° |
| C20 | C21 | C22 | 118.1° | 119.9° |
| C21 | C20 | H11 | 109.5° | 109.5° |
| C21 | C20 | H12 | 109.6° | 109.5° |
| C26 | C21 | C22 | 120.4° | 120.1° |
| C21 | C26 | C25 | 119.7° | 120.1° |
| C21 | C26 | H16 | 120.1° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C21 | C22 | H13 | 120.0° | 120.0° |
| C26 | C25 | C24 | 119.5° | 119.9° |
| C26 | C25 | H15 | 120.2° | 120.0° |
| C25 | C26 | H16 | 120.1° | 119.9° |
| C22 | C23 | C24 | 120.0° | 119.9° |
| C23 | C22 | H13 | 120.0° | 120.0° |
| C22 | C23 | H14 | 120.0° | 120.0° |
| N29 | C28 | N27 | 119.2° | 120.0° |
| N29 | C28 | C35 | 119.5° | 119.9° |
| C28 | N29 | H24 | 112.0° | 120.1° |
| C25 | C24 | C23 | 120.5° | 119.9° |
| C25 | C24 | N27 | 121.6° | 120.0° |
| C24 | C25 | H15 | 120.3° | 120.0° |
| C23 | C24 | N27 | 117.9° | 120.1° |
| C24 | C23 | H14 | 120.0° | 120.1° |
| C24 | N27 | C28 | 117.9° | 120.0° |
| C24 | N27 | H23 | 121.1° | 120.0° |
| N27 | C28 | C35 | 121.3° | 120.0° |
| C28 | N27 | H23 | 121.0° | 120.0° |
| C28 | C35 | S31 | 115.9° | 125.6° |
| C28 | C35 | N34 | 135.1° | 125.5° |
| S31 | C35 | N34 | 109.1° | 108.9° |
| C35 | S31 | C32 | 94.8° | 90.3° |
| C35 | N34 | C33 | 113.8° | 115.9° |
| S31 | C32 | C33 | 106.0° | 109.1° |
| S31 | C32 | H17 | 127.0° | 125.5° |
| N34 | C33 | C32 | 116.3° | 115.8° |
| N34 | C33 | H18 | 121.8° | 122.1° |
| C33 | C32 | H17 | 127.0° | 125.4° |
| C32 | C33 | H18 | 121.8° | 122.1° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | N04 | H2 | 180.0° | 179.9° |
| C03 | C02 | S01 | H1 | 180.0° | 179.8° |
| C02 | C03 | N04 | C05 | 0.6° | 0.0° |
| C03 | C02 | S01 | C05 | 0.4° | 0.0° |
| N04 | C03 | C02 | S01 | 0.6° | 0.0° |
| C03 | N04 | C05 | S01 | 0.2° | 0.0° |
| C03 | N04 | C05 | C06 | 178.9° | 180.0° |
| N04 | C03 | C02 | H1 | 179.4° | 179.8° |
| C02 | S01 | C05 | N04 | 0.1° | 0.0° |
| C02 | S01 | C05 | C06 | 178.8° | 180.0° |
| S01 | C02 | C03 | H2 | 179.4° | 179.9° |
| N04 | C05 | S01 | C06 | 178.9° | 180.0° |
| N04 | C05 | C06 | N08 | 144.9° | 0.0° |
| N04 | C05 | C06 | N07 | 35.1° | 180.0° |
| C05 | N04 | C03 | H2 | 179.4° | 179.9° |
| S01 | C05 | C06 | N08 | 36.5° | 180.0° |
| S01 | C05 | C06 | N07 | 143.5° | 0.0° |
| C05 | S01 | C02 | H1 | 179.6° | 179.7° |
| C05 | C06 | N08 | N07 | 180.0° | 180.0° |
| C05 | C06 | N07 | C11 | 27.4° | 174.0° |
| C05 | C06 | N07 | H19 | 152.5° | 5.9° |
| C05 | C06 | N08 | H20 | 180.0° | 175.5° |
| N08 | C06 | N07 | C11 | 152.5° | 5.9° |
| N08 | C06 | N07 | H19 | 27.5° | 174.1° |
| C06 | N07 | C11 | C12 | 35.5° | 44.0° |
| C06 | N07 | C11 | H19 | 180.0° | 179.9° |
| C06 | N07 | C11 | C16 | 145.9° | 136.3° |
| N07 | C06 | N08 | H20 | 0.0° | 4.5° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | N07 | 179.6° | 179.7° |
| C13 | C12 | C11 | C16 | 1.8° | 0.0° |
| C12 | C13 | C14 | C15 | 2.4° | 0.1° |
| C12 | C13 | C14 | H5 | 177.6° | 180.0° |
| C11 | C12 | C13 | C14 | 3.0° | 0.0° |
| C12 | C11 | N07 | C16 | 178.6° | 179.7° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H4 | 177.0° | 180.0° |
| C12 | C11 | C16 | H6 | 179.9° | 180.0° |
| C12 | C11 | N07 | H19 | 144.5° | 136.0° |
| C13 | C14 | C15 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| C13 | C14 | C15 | C17 | 179.5° | 180.0° |
| C14 | C13 | C12 | H3 | 177.0° | 179.9° |
| N07 | C11 | C16 | C15 | 178.5° | 179.8° |
| N07 | C11 | C12 | H3 | 0.4° | 0.4° |
| N07 | C11 | C16 | H6 | 1.5° | 0.3° |
| C11 | C16 | C15 | C14 | 0.6° | 0.2° |
| C11 | C16 | C15 | H6 | 180.0° | 179.9° |
| C11 | C16 | C15 | C17 | 179.2° | 180.0° |
| C16 | C11 | C12 | H3 | 178.3° | 179.9° |
| C16 | C11 | N07 | H19 | 34.1° | 43.7° |
| C14 | C15 | C16 | C17 | 179.8° | 179.9° |
| C14 | C15 | C17 | N18 | 24.9° | 90.0° |
| C15 | C14 | C13 | H4 | 177.6° | 179.9° |
| C14 | C15 | C16 | H6 | 179.4° | 180.0° |
| C14 | C15 | C17 | H7 | 94.8° | 150.1° |
| C14 | C15 | C17 | H8 | 144.5° | 30.1° |
| C16 | C15 | C17 | N18 | 155.0° | 89.9° |
| C16 | C15 | C14 | H5 | 179.4° | 179.9° |
| C16 | C15 | C17 | H7 | 85.3° | 30.0° |
| C16 | C15 | C17 | H8 | 35.3° | 150.0° |
| C15 | C17 | N18 | H7 | 119.7° | 120.0° |
| C15 | C17 | N18 | H8 | 119.7° | 120.0° |
| C15 | C17 | N18 | C19 | 127.4° | 180.0° |
| C17 | C15 | C14 | H5 | 0.5° | 0.1° |
| C17 | C15 | C16 | H6 | 0.8° | 0.1° |
| C15 | C17 | H7 | H8 | 121.0° | 120.0° |
| C15 | C17 | N18 | H21 | 7.3° | 56.0° |
| C17 | N18 | C19 | H21 | 120.1° | 124.0° |
| C17 | N18 | C19 | C20 | 155.6° | 180.0° |
| N18 | C17 | H7 | H8 | 121.0° | 120.0° |
| C17 | N18 | C19 | H9 | 35.6° | 60.0° |
| C17 | N18 | C19 | H10 | 84.4° | 60.0° |
| N18 | C19 | C20 | H9 | 120.0° | 120.0° |
| N18 | C19 | C20 | H10 | 120.0° | 119.9° |
| N18 | C19 | C20 | C21 | 155.3° | 180.0° |
| C19 | N18 | C17 | H7 | 113.0° | 60.0° |
| C19 | N18 | C17 | H8 | 7.7° | 59.9° |
| N18 | C19 | H9 | H10 | 120.1° | 120.0° |
| N18 | C19 | C20 | H11 | 84.8° | 60.0° |
| N18 | C19 | C20 | H12 | 35.4° | 60.0° |
| C19 | C20 | C21 | H11 | 119.9° | 119.9° |
| C19 | C20 | C21 | H12 | 119.9° | 120.0° |
| C19 | C20 | C21 | C26 | 168.5° | 90.0° |
| C19 | C20 | C21 | C22 | 11.4° | 89.7° |
| C20 | C19 | H9 | H10 | 120.1° | 120.0° |
| C19 | C20 | H11 | H12 | 120.2° | 120.0° |
| C20 | C19 | N18 | H21 | 84.3° | 56.1° |
| C20 | C21 | C26 | C22 | 179.9° | 179.7° |
| C20 | C21 | C26 | C25 | 179.7° | 179.7° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | C20 | C19 | H9 | 35.3° | 60.0° |
| C21 | C20 | C19 | H10 | 84.7° | 60.1° |
| C21 | C20 | H11 | H12 | 120.2° | 120.1° |
| C20 | C21 | C22 | H13 | 0.1° | 0.1° |
| C20 | C21 | C26 | H16 | 0.3° | 0.0° |
| C21 | C26 | C25 | H16 | 180.0° | 179.7° |
| C26 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C26 | C25 | C24 | 0.3° | 0.5° |
| C26 | C21 | C20 | H11 | 71.6° | 30.0° |
| C26 | C21 | C20 | H12 | 48.5° | 150.0° |
| C26 | C21 | C22 | H13 | 180.0° | 179.7° |
| C21 | C26 | C25 | H15 | 179.7° | 179.8° |
| C22 | C21 | C26 | C25 | 0.2° | 0.6° |
| C21 | C22 | C23 | H13 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C20 | H11 | 108.5° | 150.3° |
| C22 | C21 | C20 | H12 | 131.4° | 30.3° |
| C21 | C22 | C23 | H14 | 179.8° | 179.9° |
| C22 | C21 | C26 | H16 | 179.8° | 179.7° |
| C26 | C25 | C24 | H15 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 0.2° | 0.3° |
| C26 | C25 | C24 | N27 | 179.9° | 179.8° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | N27 | 179.7° | 180.0° |
| N29 | C28 | N27 | C24 | 47.0° | 7.3° |
| N29 | C28 | N27 | C35 | 178.6° | 180.0° |
| N29 | C28 | C35 | S31 | 57.0° | 0.0° |
| N29 | C28 | C35 | N34 | 122.1° | 179.7° |
| N29 | C28 | N27 | H23 | 132.9° | 172.7° |
| C25 | C24 | C23 | N27 | 179.7° | 179.9° |
| C25 | C24 | N27 | C28 | 124.1° | 143.0° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | H16 | 179.7° | 179.7° |
| C25 | C24 | N27 | H23 | 55.8° | 37.0° |
| C23 | C24 | N27 | C28 | 55.5° | 37.0° |
| C24 | C23 | C22 | H13 | 179.8° | 180.0° |
| C23 | C24 | C25 | H15 | 179.8° | 180.0° |
| C23 | C24 | N27 | H23 | 124.5° | 142.9° |
| C24 | N27 | C28 | H23 | 180.0° | 180.0° |
| C24 | N27 | C28 | C35 | 131.6° | 172.7° |
| N27 | C24 | C23 | H14 | 0.3° | 0.0° |
| N27 | C24 | C25 | H15 | 0.1° | 0.1° |
| N27 | C28 | C35 | S31 | 124.5° | 180.0° |
| N27 | C28 | C35 | N34 | 56.5° | 0.4° |
| N27 | C28 | N29 | H24 | 178.6° | 180.0° |
| C28 | C35 | S31 | N34 | 179.3° | 179.7° |
| C28 | C35 | S31 | C32 | 179.5° | 180.0° |
| C28 | C35 | N34 | C33 | 179.5° | 179.9° |
| C35 | C28 | N27 | H23 | 48.5° | 7.3° |
| C35 | C28 | N29 | H24 | 0.0° | 0.0° |
| S31 | C35 | N34 | C33 | 0.3° | 0.2° |
| C35 | S31 | C32 | C33 | 0.1° | 0.3° |
| C35 | S31 | C32 | H17 | 179.9° | 180.0° |
| N34 | C35 | S31 | C32 | 0.2° | 0.3° |
| C35 | N34 | C33 | C32 | 0.3° | 0.0° |
| C35 | N34 | C33 | H18 | 179.7° | 180.0° |
| S31 | C32 | C33 | N34 | 0.1° | 0.2° |
| S31 | C32 | C33 | H17 | 180.0° | 179.7° |
| S31 | C32 | C33 | H18 | 179.9° | 179.8° |
| N34 | C33 | C32 | H18 | 180.0° | 180.0° |
| N34 | C33 | C32 | H17 | 179.9° | 180.0° |
| H1 | C02 | C03 | H2 | 0.6° | 0.3° |
| H3 | C12 | C13 | H4 | 3.0° | 0.1° |
| H4 | C13 | C14 | H5 | 2.4° | 0.0° |
| H7 | C17 | N18 | H21 | 126.9° | 176.0° |
| H8 | C17 | N18 | H21 | 112.4° | 64.0° |
| H9 | C19 | C20 | H11 | 155.2° | 60.0° |
| H9 | C19 | C20 | H12 | 84.6° | NaN° |
| H9 | C19 | N18 | H21 | 155.7° | 64.0° |
| H10 | C19 | C20 | H11 | 35.2° | 180.0° |
| H10 | C19 | C20 | H12 | 155.3° | 59.9° |
| H10 | C19 | N18 | H21 | 35.7° | 176.0° |
| H13 | C22 | C23 | H14 | 0.1° | 0.0° |
| H15 | C25 | C26 | H16 | 0.3° | 0.0° |
| H17 | C32 | C33 | H18 | 0.1° | 0.1° |
