DBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | sing | 1.54Å | 1.54Å | |
| C27 | N22 | sing | 1.47Å | 1.48Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C28 | N23 | sing | 1.47Å | 1.48Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.54Å | 1.54Å | |
| C29 | N25 | sing | 1.47Å | 1.46Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C30 | N26 | sing | 1.47Å | 1.46Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C1 | S2 | sing | 1.79Å | 1.70Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.47Å | Aromatic |
| S2 | C3 | sing | 1.79Å | 1.70Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C21 | sing | 1.48Å | 1.48Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.40Å | 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 | 1.41Å | Aromatic |
| C18 | C24 | sing | 1.48Å | 1.46Å | |
| C19 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | N22 | sing | 1.37Å | 1.32Å | |
| C21 | N23 | doub | 1.29Å | 1.30Å | |
| N22 | H22 | sing | 0.97Å | 1.02Å | |
| C24 | N25 | sing | 1.37Å | 1.31Å | |
| C24 | N26 | doub | 1.29Å | 1.31Å | |
| N25 | H25 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | N22 | 101.5° | 103.3° |
| C28 | C27 | H271 | 115.3° | 110.6° |
| C28 | C27 | H272 | 115.2° | 110.6° |
| C27 | C28 | N23 | 102.2° | 104.0° |
| C27 | C28 | H281 | 115.0° | 110.5° |
| C27 | C28 | H282 | 115.0° | 110.5° |
| N22 | C27 | H271 | 115.3° | 110.9° |
| N22 | C27 | H272 | 115.3° | 110.5° |
| C27 | N22 | C21 | 112.9° | 108.3° |
| C27 | N22 | H22 | 110.9° | 125.8° |
| H271 | C27 | H272 | 95.2° | 110.7° |
| N23 | C28 | H281 | 114.9° | 110.5° |
| N23 | C28 | H282 | 115.0° | 110.5° |
| C28 | N23 | C21 | 113.1° | 110.1° |
| H281 | C28 | H282 | 95.5° | 110.5° |
| C30 | C29 | N25 | 102.3° | 103.3° |
| C30 | C29 | H291 | 114.9° | 110.7° |
| C30 | C29 | H292 | 114.9° | 110.6° |
| C29 | C30 | N26 | 102.6° | 104.1° |
| C29 | C30 | H301 | 114.8° | 110.5° |
| C29 | C30 | H302 | 114.8° | 110.5° |
| N25 | C29 | H291 | 114.9° | 110.7° |
| N25 | C29 | H292 | 114.9° | 110.7° |
| C29 | N25 | C24 | 111.7° | 108.3° |
| C29 | N25 | H25 | 111.4° | 125.8° |
| H291 | C29 | H292 | 95.6° | 110.7° |
| N26 | C30 | H301 | 114.8° | 110.5° |
| N26 | C30 | H302 | 114.8° | 110.5° |
| C30 | N26 | C24 | 111.6° | 110.1° |
| H301 | C30 | H302 | 95.7° | 110.6° |
| S2 | C1 | C5 | 110.6° | 102.2° |
| S2 | C1 | C15 | 123.1° | 128.9° |
| C1 | S2 | C3 | 93.3° | 98.2° |
| C5 | C1 | C15 | 126.2° | 128.9° |
| C1 | C5 | C4 | 113.3° | 118.8° |
| C1 | C5 | H5 | 121.8° | 120.6° |
| C1 | C15 | C16 | 118.8° | 120.0° |
| C1 | C15 | C20 | 121.1° | 120.0° |
| S2 | C3 | C4 | 111.0° | 102.2° |
| S2 | C3 | C6 | 122.1° | 128.9° |
| C4 | C3 | C6 | 126.8° | 128.9° |
| C3 | C4 | C5 | 111.7° | 118.7° |
| C3 | C4 | H4 | 123.0° | 120.7° |
| C3 | C6 | N7 | 121.8° | 125.2° |
| C3 | C6 | N10 | 124.8° | 125.1° |
| C5 | C4 | H4 | 125.3° | 120.6° |
| C4 | C5 | H5 | 124.9° | 120.6° |
| N7 | C6 | N10 | 113.3° | 109.6° |
| C6 | N7 | C8 | 104.3° | 109.9° |
| C6 | N10 | C9 | 106.4° | 107.0° |
| C6 | N10 | H10 | 126.2° | 126.5° |
| N7 | C8 | C9 | 111.8° | 107.3° |
| N7 | C8 | C11 | 129.3° | 133.1° |
| C9 | C8 | C11 | 118.9° | 119.6° |
| C8 | C9 | N10 | 104.1° | 106.3° |
| C8 | C9 | C14 | 120.9° | 120.0° |
| C8 | C11 | C12 | 120.6° | 120.1° |
| C8 | C11 | H11 | 120.1° | 120.0° |
| N10 | C9 | C14 | 134.9° | 133.7° |
| C9 | N10 | H10 | 127.4° | 126.6° |
| C9 | C14 | C13 | 120.7° | 119.6° |
| C9 | C14 | H14 | 118.7° | 120.2° |
| C12 | C11 | H11 | 119.2° | 119.9° |
| C11 | C12 | C13 | 121.5° | 120.5° |
| C11 | C12 | H12 | 118.5° | 119.7° |
| C13 | C12 | H12 | 120.0° | 119.7° |
| C12 | C13 | C14 | 117.3° | 120.2° |
| C12 | C13 | C21 | 122.0° | 119.9° |
| C14 | C13 | C21 | 120.6° | 119.9° |
| C13 | C14 | H14 | 120.6° | 120.2° |
| C13 | C21 | N22 | 123.7° | 122.9° |
| C13 | C21 | N23 | 125.9° | 122.9° |
| C16 | C15 | C20 | 120.1° | 120.0° |
| C15 | C16 | C17 | 119.8° | 119.9° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C15 | C20 | C19 | 119.8° | 120.0° |
| C15 | C20 | H20 | 119.8° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.1° | 120.0° |
| C17 | C18 | C24 | 121.1° | 120.0° |
| C19 | C18 | C24 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C18 | C24 | N25 | 123.4° | 122.9° |
| C18 | C24 | N26 | 124.7° | 122.9° |
| C20 | C19 | H19 | 119.5° | 120.0° |
| C19 | C20 | H20 | 120.4° | 120.0° |
| N22 | C21 | N23 | 110.3° | 114.2° |
| C21 | N22 | H22 | 110.9° | 125.9° |
| N25 | C24 | N26 | 111.8° | 114.2° |
| C24 | N25 | H25 | 111.4° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | N22 | H271 | 125.3° | 118.5° |
| C28 | C27 | N22 | H272 | 125.2° | 118.3° |
| C28 | C27 | H271 | H272 | 121.1° | 123.0° |
| C27 | C28 | N23 | H281 | 125.2° | 118.7° |
| C27 | C28 | N23 | H282 | 125.3° | 118.7° |
| C27 | C28 | H281 | H282 | 120.9° | 122.7° |
| C28 | C27 | N22 | C21 | 1.2° | 0.4° |
| C27 | C28 | N23 | C21 | 1.1° | 0.0° |
| C28 | C27 | N22 | H22 | 126.4° | 180.0° |
| N22 | C27 | H271 | H272 | 121.1° | 123.0° |
| N22 | C27 | C28 | N23 | 0.1° | 0.2° |
| N22 | C27 | C28 | H281 | 125.3° | 118.9° |
| N22 | C27 | C28 | H282 | 125.2° | 118.4° |
| C27 | N22 | C21 | C13 | 178.5° | 179.9° |
| C27 | N22 | C21 | H22 | 125.2° | 179.6° |
| C27 | N22 | C21 | N23 | 2.0° | 0.4° |
| H271 | C27 | C28 | N23 | 125.4° | 118.5° |
| H271 | C27 | C28 | H281 | 109.4° | 0.2° |
| H271 | C27 | C28 | H282 | 0.1° | 122.9° |
| H271 | C27 | N22 | C21 | 126.4° | 118.1° |
| H271 | C27 | N22 | H22 | 108.3° | 61.5° |
| H272 | C27 | C28 | N23 | 125.2° | 118.5° |
| H272 | C27 | C28 | H281 | 0.1° | 122.9° |
| H272 | C27 | C28 | H282 | 109.6° | 0.2° |
| H272 | C27 | N22 | C21 | 124.0° | 118.7° |
| H272 | C27 | N22 | H22 | 1.2° | 61.6° |
| N23 | C28 | H281 | H282 | 120.8° | 122.7° |
| C28 | N23 | C21 | C13 | 178.4° | 180.0° |
| C28 | N23 | C21 | N22 | 1.9° | 0.2° |
| H281 | C28 | N23 | C21 | 124.2° | 118.7° |
| H282 | C28 | N23 | C21 | 126.4° | 118.6° |
| C30 | C29 | N25 | H291 | 125.3° | 118.5° |
| C30 | C29 | N25 | H292 | 125.2° | 118.4° |
| C30 | C29 | H291 | H292 | 120.8° | 123.0° |
| C29 | C30 | N26 | H301 | 125.2° | 118.7° |
| C29 | C30 | N26 | H302 | 125.2° | 118.6° |
| C29 | C30 | H301 | H302 | 120.8° | 122.7° |
| C30 | C29 | N25 | C24 | 1.1° | 0.0° |
| C29 | C30 | N26 | C24 | 1.7° | 0.1° |
| C30 | C29 | N25 | H25 | 124.1° | 180.0° |
| N25 | C29 | H291 | H292 | 120.8° | 123.1° |
| N25 | C29 | C30 | N26 | 0.3° | 0.0° |
| N25 | C29 | C30 | H301 | 125.5° | 118.6° |
| N25 | C29 | C30 | H302 | 124.9° | 118.6° |
| C29 | N25 | C24 | C18 | 178.4° | 180.0° |
| C29 | N25 | C24 | H25 | 125.2° | 180.0° |
| C29 | N25 | C24 | N26 | 2.3° | 0.0° |
| H291 | C29 | C30 | N26 | 125.6° | 118.4° |
| H291 | C29 | C30 | H301 | 109.2° | 122.9° |
| H291 | C29 | C30 | H302 | 0.4° | 0.2° |
| H291 | C29 | N25 | C24 | 124.2° | 118.5° |
| H291 | C29 | N25 | H25 | 110.6° | 61.5° |
| H292 | C29 | C30 | N26 | 124.9° | 118.5° |
| H292 | C29 | C30 | H301 | 0.3° | 0.2° |
| H292 | C29 | C30 | H302 | 109.9° | 122.9° |
| H292 | C29 | N25 | C24 | 126.3° | 118.4° |
| H292 | C29 | N25 | H25 | 1.1° | 61.6° |
| N26 | C30 | H301 | H302 | 120.7° | 122.7° |
| C30 | N26 | C24 | C18 | 178.5° | 180.0° |
| C30 | N26 | C24 | N25 | 2.5° | 0.1° |
| H301 | C30 | N26 | C24 | 126.9° | 118.6° |
| H302 | C30 | N26 | C24 | 123.6° | 118.7° |
| S2 | C1 | C5 | C15 | 177.1° | 179.8° |
| C1 | S2 | C3 | C4 | 0.5° | 0.0° |
| C1 | S2 | C3 | C6 | 177.3° | 180.0° |
| S2 | C1 | C5 | C4 | 1.4° | 0.5° |
| S2 | C1 | C5 | H5 | 178.6° | 179.9° |
| S2 | C1 | C15 | C16 | 16.2° | 140.0° |
| S2 | C1 | C15 | C20 | 166.0° | 39.9° |
| C5 | C1 | S2 | C3 | 0.5° | 0.2° |
| C1 | C5 | C4 | C3 | 1.8° | 0.6° |
| C1 | C5 | C4 | H5 | 179.9° | 179.4° |
| C1 | C5 | C4 | H4 | 178.3° | 179.7° |
| C5 | C1 | C15 | C16 | 160.5° | 39.7° |
| C5 | C1 | C15 | C20 | 17.2° | 140.3° |
| C15 | C1 | S2 | C3 | 177.7° | 180.0° |
| C15 | C1 | C5 | C4 | 178.5° | 179.7° |
| C15 | C1 | C5 | H5 | 1.5° | 0.3° |
| C1 | C15 | C16 | C20 | 177.7° | 179.9° |
| C1 | C15 | C16 | C17 | 179.1° | 179.8° |
| C1 | C15 | C16 | H16 | 0.8° | 0.1° |
| C1 | C15 | C20 | C19 | 178.8° | 180.0° |
| C1 | C15 | C20 | H20 | 1.1° | 0.0° |
| S2 | C3 | C4 | C6 | 176.6° | 180.0° |
| S2 | C3 | C4 | C5 | 1.3° | 0.3° |
| S2 | C3 | C4 | H4 | 178.8° | 180.0° |
| S2 | C3 | C6 | N7 | 167.1° | 179.7° |
| S2 | C3 | C6 | N10 | 16.0° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| C4 | C3 | C6 | N7 | 16.7° | 0.3° |
| C4 | C3 | C6 | N10 | 160.3° | 180.0° |
| C6 | C3 | C4 | C5 | 177.9° | 179.7° |
| C6 | C3 | C4 | H4 | 2.1° | 0.0° |
| C3 | C6 | N7 | N10 | 177.3° | 179.8° |
| C3 | C6 | N7 | C8 | 178.6° | 179.8° |
| C3 | C6 | N10 | C9 | 179.1° | 180.0° |
| C3 | C6 | N10 | H10 | 1.0° | 0.1° |
| H4 | C4 | C5 | H5 | 1.8° | 0.3° |
| C6 | N7 | C8 | C9 | 0.3° | 0.4° |
| C6 | N7 | C8 | C11 | 179.0° | 179.9° |
| N7 | C6 | N10 | C9 | 1.9° | 0.2° |
| N7 | C6 | N10 | H10 | 178.1° | 179.7° |
| N10 | C6 | N7 | C8 | 1.4° | 0.4° |
| C6 | N10 | C9 | C8 | 1.6° | 0.0° |
| C6 | N10 | C9 | H10 | 179.9° | 179.9° |
| C6 | N10 | C9 | C14 | 179.5° | 180.0° |
| N7 | C8 | C9 | C11 | 179.4° | 179.7° |
| N7 | C8 | C9 | N10 | 0.9° | 0.3° |
| N7 | C8 | C9 | C14 | 179.9° | 179.7° |
| N7 | C8 | C11 | C12 | 179.4° | 179.6° |
| N7 | C8 | C11 | H11 | 0.5° | 0.4° |
| C8 | C9 | N10 | C14 | 178.9° | 180.0° |
| C8 | C9 | N10 | H10 | 178.5° | 180.0° |
| C9 | C8 | C11 | C12 | 0.2° | 0.0° |
| C9 | C8 | C11 | H11 | 179.7° | 180.0° |
| C8 | C9 | C14 | C13 | 1.2° | 0.0° |
| C8 | C9 | C14 | H14 | 178.9° | 180.0° |
| C11 | C8 | C9 | N10 | 179.8° | 180.0° |
| C11 | C8 | C9 | C14 | 0.7° | 0.0° |
| C8 | C11 | C12 | H11 | 179.9° | 180.0° |
| C8 | C11 | C12 | C13 | 0.2° | 0.0° |
| C8 | C11 | C12 | H12 | 179.9° | 180.0° |
| N10 | C9 | C14 | C13 | 179.9° | 180.0° |
| N10 | C9 | C14 | H14 | 0.2° | 0.0° |
| C14 | C9 | N10 | H10 | 0.4° | 0.0° |
| C9 | C14 | C13 | C12 | 1.1° | 0.0° |
| C9 | C14 | C13 | H14 | 179.9° | 180.0° |
| C9 | C14 | C13 | C21 | 178.0° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | C21 | 177.5° | 180.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | C14 | C21 | 176.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.0° | 179.9° |
| C12 | C13 | C21 | N22 | 156.7° | 39.7° |
| C12 | C13 | C21 | N23 | 19.3° | 140.1° |
| H12 | C12 | C13 | C14 | 179.4° | 180.0° |
| H12 | C12 | C13 | C21 | 2.6° | 0.0° |
| C14 | C13 | C21 | N22 | 20.0° | 140.3° |
| C14 | C13 | C21 | N23 | 163.9° | 40.0° |
| C21 | C13 | C14 | H14 | 2.0° | 0.0° |
| C13 | C21 | N22 | N23 | 176.6° | 179.7° |
| C13 | C21 | N22 | H22 | 56.2° | 0.2° |
| C15 | C16 | C17 | H16 | 179.9° | 179.8° |
| C15 | C16 | C17 | C18 | 0.2° | 0.4° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 1.1° | 0.1° |
| C16 | C15 | C20 | H20 | 178.8° | 180.0° |
| C20 | C15 | C16 | C17 | 1.4° | 0.1° |
| C20 | C15 | C16 | H16 | 178.6° | 180.0° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C15 | C20 | C19 | H20 | 179.9° | 180.0° |
| C15 | C20 | C19 | H19 | 179.7° | 179.9° |
| C16 | C17 | C18 | H17 | 179.9° | 179.6° |
| C16 | C17 | C18 | C19 | 1.1° | 0.5° |
| C16 | C17 | C18 | C24 | 179.2° | 179.8° |
| H16 | C16 | C17 | C18 | 179.7° | 179.7° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| C17 | C18 | C19 | C24 | 178.1° | 179.7° |
| C17 | C18 | C19 | C20 | 1.4° | 0.3° |
| C17 | C18 | C19 | H19 | 178.6° | 179.8° |
| C17 | C18 | C24 | N25 | 175.6° | 39.8° |
| C17 | C18 | C24 | N26 | 0.0° | 140.3° |
| H17 | C17 | C18 | C19 | 178.8° | 179.9° |
| H17 | C17 | C18 | C24 | 0.8° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C24 | N25 | 2.4° | 140.0° |
| C19 | C18 | C24 | N26 | 178.0° | 40.0° |
| C24 | C18 | C19 | C20 | 179.5° | 180.0° |
| C24 | C18 | C19 | H19 | 0.5° | 0.1° |
| C18 | C24 | N25 | N26 | 176.1° | 180.0° |
| C18 | C24 | N25 | H25 | 53.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| N23 | C21 | N22 | H22 | 127.2° | 180.0° |
| N26 | C24 | N25 | H25 | 122.9° | 180.0° |
