WAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C12 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | N9 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.37Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.39Å | 1.41Å | |
| N13 | C6 | sing | 1.38Å | 1.38Å | |
| C16 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | N25 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.36Å | Aromatic |
| C24 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N25 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N25 | N26 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | N19 | sing | 1.40Å | 1.45Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| N26 | C27 | doub | 1.31Å | 1.32Å | Aromatic |
| N19 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| N19 | C23 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C27 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.43Å | 1.43Å | |
| C20 | N21 | doub | 1.30Å | 1.30Å | Aromatic |
| C23 | N22 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | N1 | trip | 1.14Å | 1.14Å | |
| N21 | N22 | sing | 1.29Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N9 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 59.9° | 60.0° |
| C11 | C12 | C10 | 60.1° | 60.0° |
| C12 | C11 | H4 | 120.0° | 117.5° |
| C12 | C11 | H5 | 120.0° | 117.5° |
| C11 | C12 | H6 | 120.0° | 117.6° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C11 | C10 | C12 | 60.0° | 60.0° |
| C11 | C10 | N9 | 119.2° | 117.5° |
| C11 | C10 | H3 | 115.5° | 117.5° |
| C10 | C11 | H4 | 120.0° | 117.5° |
| C10 | C11 | H5 | 120.0° | 117.5° |
| C12 | C10 | N9 | 119.1° | 117.5° |
| C12 | C10 | H3 | 115.6° | 117.5° |
| C10 | C12 | H6 | 120.0° | 117.5° |
| C10 | C12 | H7 | 120.0° | 117.5° |
| C10 | N9 | C8 | 121.4° | 120.0° |
| C10 | N9 | H2 | 106.4° | 120.0° |
| N9 | C10 | H3 | 115.9° | 115.5° |
| C16 | C15 | C14 | 118.3° | 119.2° |
| C15 | C16 | N17 | 124.0° | 120.9° |
| C16 | C15 | H9 | 120.8° | 120.4° |
| C15 | C16 | H10 | 118.0° | 119.6° |
| C15 | C14 | N13 | 120.7° | 120.8° |
| C15 | C14 | C24 | 119.6° | 118.3° |
| C14 | C15 | H9 | 120.8° | 120.4° |
| N9 | C8 | C7 | 123.5° | 120.4° |
| N9 | C8 | N25 | 121.6° | 120.5° |
| C8 | N9 | H2 | 106.4° | 120.0° |
| C8 | C7 | C6 | 120.8° | 119.2° |
| C7 | C8 | N25 | 114.8° | 119.1° |
| C8 | C7 | H1 | 119.6° | 120.4° |
| C7 | C6 | N13 | 118.6° | 120.0° |
| C7 | C6 | N5 | 123.1° | 120.1° |
| C6 | C7 | H1 | 119.6° | 120.4° |
| C14 | N13 | C6 | 130.7° | 120.0° |
| N13 | C14 | C24 | 119.7° | 120.8° |
| C14 | N13 | H8 | 114.7° | 120.0° |
| N13 | C6 | N5 | 118.3° | 119.9° |
| C6 | N13 | H8 | 114.6° | 120.0° |
| C16 | N17 | C18 | 116.7° | 121.9° |
| N17 | C16 | H10 | 118.0° | 119.6° |
| C14 | C24 | C18 | 118.1° | 119.0° |
| C14 | C24 | H13 | 121.0° | 120.5° |
| C8 | N25 | C4 | 122.3° | 119.8° |
| C8 | N25 | N26 | 125.1° | 132.1° |
| C6 | N5 | C4 | 116.5° | 120.9° |
| N17 | C18 | C24 | 123.3° | 120.7° |
| N17 | C18 | N19 | 115.0° | 119.7° |
| C24 | C18 | N19 | 121.2° | 119.6° |
| C18 | C24 | H13 | 121.0° | 120.5° |
| C4 | N25 | N26 | 112.4° | 108.1° |
| N25 | C4 | N5 | 122.4° | 120.9° |
| N25 | C4 | C3 | 105.4° | 106.7° |
| N25 | N26 | C27 | 104.0° | 109.6° |
| N5 | C4 | C3 | 132.0° | 132.4° |
| C18 | N19 | C20 | 128.1° | 127.1° |
| C18 | N19 | C23 | 127.5° | 127.1° |
| C4 | C3 | C27 | 105.3° | 106.9° |
| C4 | C3 | C2 | 126.3° | 126.6° |
| N26 | C27 | C3 | 112.9° | 108.7° |
| N26 | C27 | H14 | 123.6° | 125.6° |
| C20 | N19 | C23 | 104.2° | 105.8° |
| N19 | C20 | N21 | 110.9° | 107.2° |
| N19 | C20 | H11 | 124.6° | 126.4° |
| N19 | C23 | N22 | 111.0° | 107.2° |
| N19 | C23 | H12 | 124.5° | 126.4° |
| C27 | C3 | C2 | 128.3° | 126.5° |
| C3 | C27 | H14 | 123.5° | 125.7° |
| C3 | C2 | N1 | 176.4° | 179.9° |
| C20 | N21 | N22 | 107.1° | 109.9° |
| N21 | C20 | H11 | 124.5° | 126.4° |
| C23 | N22 | N21 | 106.8° | 109.9° |
| N22 | C23 | H12 | 124.5° | 126.4° |
| H4 | C11 | H5 | 109.5° | 115.5° |
| H6 | C12 | H7 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H4 | 109.5° | 107.5° |
| C12 | C11 | C10 | H5 | 109.4° | 107.4° |
| C11 | C12 | C10 | H6 | 109.5° | 107.5° |
| C11 | C12 | C10 | H7 | 109.5° | 107.5° |
| C12 | C11 | C10 | N9 | 108.7° | 107.5° |
| C12 | C11 | C10 | H3 | 106.1° | 107.5° |
| C12 | C11 | H4 | H5 | 144.8° | 145.6° |
| C11 | C12 | H6 | H7 | 144.7° | 145.7° |
| C11 | C10 | N9 | H3 | 145.1° | 145.7° |
| C11 | C10 | N9 | C8 | 146.4° | 155.1° |
| C11 | C10 | N9 | H2 | 91.9° | 24.9° |
| C10 | C11 | H4 | H5 | 144.8° | 145.7° |
| C12 | C10 | N9 | H3 | 145.0° | 145.7° |
| C12 | C10 | N9 | C8 | 76.5° | 136.2° |
| C12 | C10 | N9 | H2 | 161.8° | 43.7° |
| C10 | C12 | H6 | H7 | 144.7° | 145.7° |
| C10 | N9 | C8 | H2 | 121.7° | 180.0° |
| C10 | N9 | C8 | C7 | 2.0° | 0.0° |
| C10 | N9 | C8 | N25 | 175.0° | 180.0° |
| N9 | C10 | C11 | H4 | 141.8° | 0.0° |
| N9 | C10 | C11 | H5 | 0.7° | 145.0° |
| N9 | C10 | C12 | H6 | 0.6° | 145.0° |
| N9 | C10 | C12 | H7 | 141.7° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | N13 | 177.8° | 180.0° |
| C15 | C16 | N17 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C24 | 0.1° | 0.3° |
| C15 | C16 | N17 | C18 | 0.1° | 0.0° |
| C15 | C14 | N13 | C24 | 177.7° | 179.7° |
| C15 | C14 | N13 | C6 | 176.5° | 32.6° |
| C14 | C15 | C16 | N17 | 0.0° | 0.0° |
| C15 | C14 | C24 | C18 | 0.2° | 0.5° |
| C15 | C14 | N13 | H8 | 3.5° | 147.4° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C24 | H13 | 179.8° | 179.7° |
| N9 | C8 | C7 | N25 | 177.2° | 180.0° |
| N9 | C8 | C7 | C6 | 176.7° | 180.0° |
| N9 | C8 | N25 | C4 | 176.6° | 180.0° |
| N9 | C8 | N25 | N26 | 8.8° | 0.0° |
| N9 | C8 | C7 | H1 | 3.3° | 0.0° |
| C8 | N9 | C10 | H3 | 68.5° | 9.4° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | N13 | 178.4° | 180.0° |
| C8 | C7 | C6 | N5 | 0.1° | 0.0° |
| C7 | C8 | N25 | C4 | 0.7° | 0.0° |
| C7 | C8 | N25 | N26 | 174.0° | 180.0° |
| C7 | C8 | N9 | H2 | 123.7° | 180.0° |
| C7 | C6 | N13 | C14 | 177.8° | 174.4° |
| C7 | C6 | N13 | N5 | 178.4° | 180.0° |
| C6 | C7 | C8 | N25 | 0.5° | 0.0° |
| C7 | C6 | N5 | C4 | 0.0° | 0.0° |
| C7 | C6 | N13 | H8 | 2.2° | 5.5° |
| C14 | N13 | C6 | H8 | 180.0° | 179.9° |
| C14 | N13 | C6 | N5 | 3.8° | 5.6° |
| N13 | C14 | C24 | C18 | 177.9° | 179.8° |
| N13 | C14 | C15 | H9 | 2.2° | 0.0° |
| N13 | C14 | C24 | H13 | 2.1° | 0.1° |
| C6 | N13 | C14 | C24 | 1.2° | 147.7° |
| N13 | C6 | N5 | C4 | 178.3° | 180.0° |
| N13 | C6 | C7 | H1 | 1.6° | 0.0° |
| C16 | N17 | C18 | C24 | 0.3° | 0.2° |
| C16 | N17 | C18 | N19 | 171.5° | 180.0° |
| N17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C14 | C24 | C18 | N17 | 0.3° | 0.5° |
| C14 | C24 | C18 | H13 | 180.0° | 179.8° |
| C14 | C24 | C18 | N19 | 171.0° | 179.7° |
| C24 | C14 | N13 | H8 | 178.8° | 32.4° |
| C24 | C14 | C15 | H9 | 179.9° | 179.7° |
| C8 | N25 | C4 | N26 | 175.3° | 180.0° |
| C8 | N25 | C4 | N5 | 0.6° | 0.0° |
| C8 | N25 | C4 | C3 | 175.3° | 180.0° |
| C8 | N25 | N26 | C27 | 175.2° | 180.0° |
| N25 | C8 | C7 | H1 | 179.5° | 180.0° |
| N25 | C8 | N9 | H2 | 53.3° | 0.0° |
| C6 | N5 | C4 | N25 | 0.2° | 0.0° |
| C6 | N5 | C4 | C3 | 173.3° | 180.0° |
| N5 | C6 | C7 | H1 | 179.9° | 180.0° |
| N5 | C6 | N13 | H8 | 176.2° | 174.5° |
| N17 | C18 | C24 | N19 | 171.3° | 179.7° |
| N17 | C18 | N19 | C20 | 10.1° | 0.0° |
| N17 | C18 | N19 | C23 | 174.3° | 179.7° |
| C18 | N17 | C16 | H10 | 179.9° | 180.0° |
| N17 | C18 | C24 | H13 | 179.7° | 179.7° |
| C24 | C18 | N19 | C20 | 177.9° | 179.7° |
| C24 | C18 | N19 | C23 | 2.3° | 0.1° |
| N25 | C4 | N5 | C3 | 173.1° | 180.0° |
| C4 | N25 | N26 | C27 | 0.0° | 0.0° |
| N25 | C4 | C3 | C27 | 0.0° | 0.0° |
| N25 | C4 | C3 | C2 | 176.8° | 179.8° |
| N26 | N25 | C4 | N5 | 174.7° | 180.0° |
| N26 | N25 | C4 | C3 | 0.0° | 0.0° |
| N25 | N26 | C27 | C3 | 0.1° | 0.0° |
| N25 | N26 | C27 | H14 | 179.9° | 179.8° |
| N5 | C4 | C3 | C27 | 174.0° | 180.0° |
| N5 | C4 | C3 | C2 | 2.8° | 0.2° |
| C18 | N19 | C20 | C23 | 176.4° | 179.7° |
| C18 | N19 | C20 | N21 | 176.3° | 180.0° |
| C18 | N19 | C23 | N22 | 176.3° | 179.8° |
| C18 | N19 | C20 | H11 | 3.7° | 0.1° |
| C18 | N19 | C23 | H12 | 3.7° | 0.0° |
| N19 | C18 | C24 | H13 | 9.0° | 0.1° |
| C4 | C3 | C27 | N26 | 0.1° | 0.0° |
| C4 | C3 | C27 | C2 | 176.8° | 179.8° |
| C4 | C3 | C2 | N1 | 3.3° | 85.5° |
| C4 | C3 | C27 | H14 | 179.9° | 179.8° |
| N26 | C27 | C3 | H14 | 180.0° | 179.8° |
| N26 | C27 | C3 | C2 | 176.7° | 179.8° |
| N19 | C20 | N21 | H11 | 180.0° | 179.9° |
| C20 | N19 | C23 | N22 | 0.2° | 0.5° |
| N19 | C20 | N21 | N22 | 0.0° | 0.0° |
| C20 | N19 | C23 | H12 | 179.9° | 179.8° |
| C23 | N19 | C20 | N21 | 0.1° | 0.3° |
| N19 | C23 | N22 | H12 | 180.0° | 179.8° |
| N19 | C23 | N22 | N21 | 0.1° | 0.5° |
| C23 | N19 | C20 | H11 | 179.9° | 179.8° |
| C27 | C3 | C2 | N1 | 179.4° | 94.2° |
| C2 | C3 | C27 | H14 | 3.3° | 0.0° |
| C20 | N21 | N22 | C23 | 0.1° | 0.3° |
| N22 | N21 | C20 | H11 | 180.0° | 179.9° |
| N21 | N22 | C23 | H12 | 179.9° | 179.7° |
| H2 | N9 | C10 | H3 | 53.2° | 170.6° |
| H3 | C10 | C11 | H4 | 3.4° | 145.0° |
| H3 | C10 | C11 | H5 | 144.5° | 0.0° |
| H3 | C10 | C12 | H6 | 144.5° | 0.0° |
| H3 | C10 | C12 | H7 | 3.5° | 145.0° |
| H4 | C11 | C12 | H6 | 141.1° | 145.0° |
| H4 | C11 | C12 | H7 | 0.0° | 0.1° |
| H5 | C11 | C12 | H6 | 0.0° | 0.0° |
| H5 | C11 | C12 | H7 | 141.1° | 145.0° |
| H9 | C15 | C16 | H10 | 0.0° | 0.0° |
