D1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.78Å | 1.79Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.48Å | Aromatic |
| S2 | C3 | sing | 1.78Å | 1.79Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.47Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | doub | 1.32Å | 1.31Å | Aromatic |
| C6 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | H10 | sing | 0.97Å | 0.97Å | |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C21 | sing | 1.48Å | 1.48Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C24 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | N22 | sing | 1.38Å | 1.38Å | |
| C21 | N23 | doub | 1.30Å | 1.30Å | |
| N22 | H221 | sing | 0.97Å | 0.97Å | |
| N22 | H222 | sing | 0.97Å | 0.97Å | |
| N23 | H23 | sing | 0.97Å | 0.97Å | |
| C24 | N25 | doub | 1.30Å | 1.38Å | |
| C24 | N26 | sing | 1.38Å | 1.30Å | |
| N25 | H25 | sing | 0.97Å | 1.02Å | |
| N26 | H261 | sing | 0.97Å | 1.02Å | |
| N26 | H262 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | C5 | 102.2° | 102.2° |
| S2 | C1 | C15 | 128.9° | 128.9° |
| C1 | S2 | C3 | 98.2° | 98.3° |
| C5 | C1 | C15 | 128.9° | 128.9° |
| C1 | C5 | C4 | 118.7° | 118.7° |
| C1 | C5 | H5 | 120.7° | 120.6° |
| C1 | C15 | C16 | 120.0° | 120.0° |
| C1 | C15 | C20 | 120.0° | 120.0° |
| S2 | C3 | C4 | 102.1° | 102.2° |
| S2 | C3 | C6 | 128.9° | 128.9° |
| C4 | C3 | C6 | 128.9° | 128.9° |
| C3 | C4 | C5 | 118.7° | 118.7° |
| C3 | C4 | H4 | 120.6° | 120.7° |
| C3 | C6 | N7 | 125.1° | 125.2° |
| C3 | C6 | N10 | 125.2° | 125.2° |
| C5 | C4 | H4 | 120.7° | 120.6° |
| C4 | C5 | H5 | 120.6° | 120.6° |
| N7 | C6 | N10 | 109.7° | 109.6° |
| C6 | N7 | C8 | 109.8° | 109.8° |
| C6 | N10 | C9 | 107.0° | 107.0° |
| C6 | N10 | H10 | 126.5° | 126.4° |
| N7 | C8 | C9 | 107.3° | 107.3° |
| N7 | C8 | C11 | 133.1° | 133.1° |
| C9 | C8 | C11 | 119.6° | 119.6° |
| C8 | C9 | N10 | 106.2° | 106.2° |
| C8 | C9 | C14 | 120.0° | 120.0° |
| C8 | C11 | C12 | 120.0° | 120.1° |
| C8 | C11 | H11 | 120.0° | 119.9° |
| N10 | C9 | C14 | 133.8° | 133.8° |
| C9 | N10 | H10 | 126.4° | 126.5° |
| C9 | C14 | C13 | 119.6° | 119.6° |
| C9 | C14 | H14 | 120.2° | 120.2° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.5° | 120.5° |
| C11 | C12 | H12 | 119.7° | 119.8° |
| C13 | C12 | H12 | 119.7° | 119.7° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C12 | C13 | C21 | 119.9° | 119.9° |
| C14 | C13 | C21 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.2° | 120.2° |
| C13 | C21 | N22 | 120.0° | 120.0° |
| C13 | C21 | N23 | 120.0° | 120.0° |
| C16 | C15 | C20 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H16 | 121.0° | 120.1° |
| C15 | C20 | C19 | 120.0° | 120.0° |
| C15 | C20 | H20 | 121.0° | 119.9° |
| C17 | C16 | H16 | 119.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H17 | 119.1° | 120.0° |
| C18 | C17 | H17 | 120.9° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C17 | C18 | C24 | 120.0° | 120.0° |
| C19 | C18 | C24 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.9° | 120.0° |
| C18 | C24 | N25 | 120.0° | 120.0° |
| C18 | C24 | N26 | 120.0° | 120.1° |
| C20 | C19 | H19 | 119.1° | 120.0° |
| C19 | C20 | H20 | 119.0° | 120.0° |
| N22 | C21 | N23 | 120.0° | 120.0° |
| C21 | N22 | H221 | 120.0° | 120.0° |
| C21 | N22 | H222 | 120.1° | 120.0° |
| C21 | N23 | H23 | 120.0° | 120.0° |
| H221 | N22 | H222 | 120.0° | 120.0° |
| N25 | C24 | N26 | 120.0° | 120.0° |
| C24 | N25 | H25 | 99.1° | 120.0° |
| C24 | N26 | H261 | 108.4° | 120.1° |
| C24 | N26 | H262 | 120.0° | 120.0° |
| H261 | N26 | H262 | 108.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | C5 | C15 | 179.8° | 179.8° |
| C1 | S2 | C3 | C4 | 0.0° | 0.0° |
| C1 | S2 | C3 | C6 | 180.0° | 180.0° |
| S2 | C1 | C5 | C4 | 0.4° | 0.4° |
| S2 | C1 | C5 | H5 | 179.9° | 179.9° |
| S2 | C1 | C15 | C16 | 40.0° | 40.0° |
| S2 | C1 | C15 | C20 | 140.1° | 140.1° |
| C5 | C1 | S2 | C3 | 0.2° | 0.2° |
| C1 | C5 | C4 | C3 | 0.5° | 0.5° |
| C1 | C5 | C4 | H5 | 179.5° | 179.5° |
| C1 | C5 | C4 | H4 | 179.7° | 179.7° |
| C5 | C1 | C15 | C16 | 140.3° | 140.3° |
| C5 | C1 | C15 | C20 | 39.6° | 39.6° |
| C15 | C1 | S2 | C3 | 180.0° | 180.0° |
| C15 | C1 | C5 | C4 | 179.8° | 179.8° |
| C15 | C1 | C5 | H5 | 0.3° | 0.3° |
| C1 | C15 | C16 | C20 | 179.9° | 179.9° |
| C1 | C15 | C16 | C17 | 180.0° | 180.0° |
| C1 | C15 | C16 | H16 | 0.0° | 0.0° |
| C1 | C15 | C20 | C19 | 179.8° | 179.8° |
| C1 | C15 | C20 | H20 | 0.2° | 0.1° |
| S2 | C3 | C4 | C6 | 180.0° | 179.9° |
| S2 | C3 | C4 | C5 | 0.2° | 0.3° |
| S2 | C3 | C4 | H4 | 179.9° | 180.0° |
| S2 | C3 | C6 | N7 | 179.7° | 179.7° |
| S2 | C3 | C6 | N10 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 179.8° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C6 | N7 | 0.2° | 0.4° |
| C4 | C3 | C6 | N10 | 180.0° | 180.0° |
| C6 | C3 | C4 | C5 | 179.7° | 179.8° |
| C6 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C6 | N7 | N10 | 179.8° | 179.7° |
| C3 | C6 | N7 | C8 | 179.9° | 179.9° |
| C3 | C6 | N10 | C9 | 180.0° | 179.9° |
| C3 | C6 | N10 | H10 | 0.1° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.2° |
| C6 | N7 | C8 | C9 | 0.3° | 0.4° |
| C6 | N7 | C8 | C11 | 179.9° | 179.8° |
| N7 | C6 | N10 | C9 | 0.2° | 0.2° |
| N7 | C6 | N10 | H10 | 179.7° | 179.7° |
| N10 | C6 | N7 | C8 | 0.3° | 0.4° |
| C6 | N10 | C9 | C8 | 0.0° | 0.0° |
| C6 | N10 | C9 | H10 | 179.9° | 180.0° |
| C6 | N10 | C9 | C14 | 179.9° | 180.0° |
| N7 | C8 | C9 | C11 | 179.8° | 179.8° |
| N7 | C8 | C9 | N10 | 0.2° | 0.3° |
| N7 | C8 | C9 | C14 | 179.7° | 179.8° |
| N7 | C8 | C11 | C12 | 179.7° | 179.6° |
| N7 | C8 | C11 | H11 | 0.3° | 0.3° |
| C8 | C9 | N10 | C14 | 180.0° | 180.0° |
| C8 | C9 | N10 | H10 | 179.9° | 180.0° |
| C9 | C8 | C11 | C12 | 0.1° | 0.1° |
| C9 | C8 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C14 | C13 | 0.1° | 0.0° |
| C8 | C9 | C14 | H14 | 180.0° | 180.0° |
| C11 | C8 | C9 | N10 | 180.0° | 180.0° |
| C11 | C8 | C9 | C14 | 0.1° | 0.0° |
| C8 | C11 | C12 | H11 | 180.0° | 179.9° |
| C8 | C11 | C12 | C13 | 0.1° | 0.1° |
| C8 | C11 | C12 | H12 | 180.0° | 180.0° |
| N10 | C9 | C14 | C13 | 180.0° | 180.0° |
| N10 | C9 | C14 | H14 | 0.1° | 0.0° |
| C14 | C9 | N10 | H10 | 0.0° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.0° |
| C9 | C14 | C13 | H14 | 179.9° | 180.0° |
| C9 | C14 | C13 | C21 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | C21 | 180.0° | 179.9° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C12 | C13 | C14 | C21 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C21 | N22 | 0.0° | 0.1° |
| C12 | C13 | C21 | N23 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | C21 | 0.0° | 0.0° |
| C14 | C13 | C21 | N22 | 180.0° | 180.0° |
| C14 | C13 | C21 | N23 | 0.1° | 0.1° |
| C21 | C13 | C14 | H14 | 0.1° | 0.0° |
| C13 | C21 | N22 | N23 | 179.9° | 179.9° |
| C13 | C21 | N22 | H221 | 180.0° | 180.0° |
| C13 | C21 | N22 | H222 | 0.1° | 0.0° |
| C13 | C21 | N23 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.3° |
| C16 | C15 | C20 | H20 | 179.7° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.1° |
| C20 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.5° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.4° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.4° |
| C16 | C17 | C18 | C24 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | C24 | 179.7° | 179.6° |
| C17 | C18 | C19 | C20 | 0.6° | 0.7° |
| C17 | C18 | C19 | H19 | 179.4° | 179.9° |
| C17 | C18 | C24 | N25 | 180.0° | 0.0° |
| C17 | C18 | C24 | N26 | 0.0° | 179.9° |
| H17 | C17 | C18 | C19 | 179.6° | 179.7° |
| H17 | C17 | C18 | C24 | 0.0° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.4° |
| C18 | C19 | C20 | H20 | 179.5° | 179.7° |
| C19 | C18 | C24 | N25 | 0.3° | 179.6° |
| C19 | C18 | C24 | N26 | 179.7° | 0.3° |
| C24 | C18 | C19 | C20 | 179.7° | 179.7° |
| C24 | C18 | C19 | H19 | 0.3° | 0.3° |
| C18 | C24 | N25 | N26 | 180.0° | 180.0° |
| C18 | C24 | N25 | H25 | 156.3° | 0.0° |
| C18 | C24 | N26 | H261 | 54.8° | 179.9° |
| C18 | C24 | N26 | H262 | 180.0° | 0.3° |
| H19 | C19 | C20 | H20 | 0.6° | 0.3° |
| C21 | N22 | H221 | H222 | 179.9° | 180.0° |
| N22 | C21 | N23 | H23 | 0.1° | 0.1° |
| N23 | C21 | N22 | H221 | 0.1° | 0.1° |
| N23 | C21 | N22 | H222 | 180.0° | 179.9° |
| N25 | C24 | N26 | H261 | 125.3° | 0.1° |
| N25 | C24 | N26 | H262 | 0.0° | 179.8° |
| N26 | C24 | N25 | H25 | 23.7° | 180.0° |
| C24 | N26 | H261 | H262 | 131.8° | 179.7° |
