WNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.35Å | 1.39Å | |
| C5 | C10 | sing | 1.47Å | 1.46Å | |
| N7 | C8 | doub | 1.30Å | 1.30Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | N9 | sing | 1.35Å | 1.37Å | |
| C8 | N9 | sing | 1.37Å | 1.37Å | |
| C8 | C12 | sing | 1.48Å | 1.49Å | |
| N14 | C12 | sing | 1.35Å | 1.36Å | |
| N14 | C15 | sing | 1.47Å | 1.43Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O22 | sing | 1.36Å | 1.38Å | |
| O22 | C23 | sing | 1.43Å | 1.41Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| S25 | C24 | sing | 1.81Å | 1.82Å | |
| S25 | C26 | sing | 1.76Å | 1.76Å | |
| N30 | C26 | doub | 1.31Å | 1.35Å | Aromatic |
| N30 | N29 | sing | 1.40Å | 1.34Å | Aromatic |
| C26 | N27 | sing | 1.34Å | 1.37Å | Aromatic |
| N29 | C28 | sing | 1.34Å | 1.36Å | Aromatic |
| N27 | C28 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| N9 | H17 | sing | 0.97Å | 1.00Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| N29 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.8° | 120.8° |
| C2 | C3 | C4 | 119.3° | 120.6° |
| C2 | C3 | H1 | 120.4° | 119.7° |
| C3 | C2 | H2 | 119.6° | 119.6° |
| C2 | C1 | C6 | 120.3° | 119.7° |
| C1 | C2 | H2 | 119.6° | 119.6° |
| C2 | C1 | H6 | 119.9° | 120.2° |
| C3 | C4 | C5 | 119.3° | 119.6° |
| C4 | C3 | H1 | 120.3° | 119.7° |
| C3 | C4 | H4 | 120.3° | 120.2° |
| C1 | C6 | C5 | 118.4° | 119.3° |
| C1 | C6 | N7 | 119.2° | 121.5° |
| C6 | C1 | H6 | 119.8° | 120.1° |
| C4 | C5 | C6 | 121.9° | 120.0° |
| C4 | C5 | C10 | 118.3° | 121.9° |
| C5 | C4 | H4 | 120.3° | 120.2° |
| C5 | C6 | N7 | 122.4° | 119.2° |
| C6 | C5 | C10 | 119.8° | 118.1° |
| C6 | N7 | C8 | 115.6° | 121.8° |
| C5 | C10 | O11 | 120.0° | 121.3° |
| C5 | C10 | N9 | 114.4° | 117.4° |
| N7 | C8 | N9 | 126.4° | 123.1° |
| N7 | C8 | C12 | 120.2° | 118.4° |
| O11 | C10 | N9 | 125.6° | 121.3° |
| C10 | N9 | C8 | 121.3° | 120.4° |
| C10 | N9 | H17 | 119.4° | 119.8° |
| N9 | C8 | C12 | 113.4° | 118.4° |
| C8 | N9 | H17 | 119.3° | 119.8° |
| C8 | C12 | N14 | 113.0° | 120.0° |
| C8 | C12 | O13 | 119.6° | 120.0° |
| C12 | N14 | C15 | 117.9° | 120.0° |
| N14 | C12 | O13 | 127.3° | 120.0° |
| C12 | N14 | H18 | 121.0° | 120.0° |
| N14 | C15 | C16 | 117.1° | 109.4° |
| N14 | C15 | H10 | 107.5° | 109.5° |
| N14 | C15 | H11 | 107.6° | 109.5° |
| C15 | N14 | H18 | 121.0° | 120.0° |
| C15 | C16 | C17 | 126.4° | 119.9° |
| C15 | C16 | C21 | 115.2° | 120.0° |
| C16 | C15 | H10 | 107.5° | 109.4° |
| C16 | C15 | H11 | 107.5° | 109.5° |
| C17 | C16 | C21 | 118.4° | 120.1° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | H5 | 120.2° | 120.0° |
| C16 | C21 | C20 | 121.9° | 119.9° |
| C16 | C21 | H8 | 119.1° | 120.0° |
| C17 | C18 | C19 | 121.8° | 120.1° |
| C17 | C18 | H3 | 119.1° | 119.9° |
| C18 | C17 | H5 | 120.1° | 119.9° |
| C21 | C20 | C19 | 120.7° | 119.9° |
| C21 | C20 | O22 | 112.7° | 120.0° |
| C20 | C21 | H8 | 119.0° | 120.1° |
| C18 | C19 | C20 | 117.5° | 120.0° |
| C19 | C18 | H3 | 119.1° | 120.0° |
| C18 | C19 | H7 | 121.2° | 120.0° |
| C19 | C20 | O22 | 126.6° | 120.1° |
| C20 | C19 | H7 | 121.3° | 120.0° |
| C20 | O22 | C23 | 113.4° | 117.0° |
| O22 | C23 | C24 | 104.8° | 109.5° |
| O22 | C23 | H12 | 110.6° | 109.4° |
| O22 | C23 | H13 | 110.6° | 109.4° |
| C23 | C24 | S25 | 111.3° | 109.5° |
| C24 | C23 | H12 | 110.6° | 109.5° |
| C24 | C23 | H13 | 110.6° | 109.5° |
| C23 | C24 | H14 | 109.0° | 109.5° |
| C23 | C24 | H15 | 109.0° | 109.5° |
| C24 | S25 | C26 | 98.0° | 103.0° |
| S25 | C24 | H14 | 109.0° | 109.4° |
| S25 | C24 | H15 | 109.0° | 109.4° |
| S25 | C26 | N30 | 123.9° | 125.6° |
| S25 | C26 | N27 | 120.5° | 125.6° |
| C26 | N30 | N29 | 100.3° | 106.8° |
| N30 | C26 | N27 | 115.6° | 108.7° |
| N30 | N29 | C28 | 112.1° | 106.5° |
| N30 | N29 | H16 | 123.9° | 126.7° |
| C26 | N27 | C28 | 102.7° | 109.8° |
| N29 | C28 | N27 | 109.3° | 108.2° |
| N29 | C28 | H9 | 125.3° | 125.9° |
| C28 | N29 | H16 | 124.0° | 126.8° |
| N27 | C28 | H9 | 125.3° | 125.9° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.4° |
| H14 | C24 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C2 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | N7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 179.8° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.5° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | N7 | 180.0° | 179.7° |
| C1 | C6 | C5 | C10 | 180.0° | 180.0° |
| C1 | C6 | N7 | C8 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C10 | 179.8° | 179.5° |
| C4 | C5 | C6 | N7 | 179.8° | 179.8° |
| C4 | C5 | C10 | O11 | 0.0° | 0.0° |
| C4 | C5 | C10 | N9 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 179.6° | 180.0° |
| C5 | C6 | N7 | C8 | 0.3° | 0.3° |
| C6 | C5 | C10 | O11 | 179.8° | 179.5° |
| C6 | C5 | C10 | N9 | 0.3° | 0.5° |
| C6 | C5 | C4 | H4 | 179.6° | 179.4° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| N7 | C6 | C5 | C10 | 0.1° | 0.2° |
| C6 | N7 | C8 | N9 | 0.4° | 0.6° |
| C6 | N7 | C8 | C12 | 179.5° | 179.7° |
| N7 | C6 | C1 | H6 | 0.0° | 0.1° |
| C5 | C10 | O11 | N9 | 179.9° | 180.0° |
| C5 | C10 | N9 | C8 | 0.3° | 0.8° |
| C10 | C5 | C4 | H4 | 0.1° | 0.1° |
| C5 | C10 | N9 | H17 | 179.8° | 179.9° |
| N7 | C8 | N9 | C10 | 0.1° | 0.9° |
| N7 | C8 | N9 | C12 | 179.1° | 179.1° |
| N7 | C8 | C12 | N14 | 10.7° | 0.9° |
| N7 | C8 | C12 | O13 | 172.5° | 179.1° |
| N7 | C8 | N9 | H17 | 179.9° | 179.9° |
| O11 | C10 | N9 | C8 | 179.9° | 179.2° |
| O11 | C10 | N9 | H17 | 0.1° | 0.0° |
| C10 | N9 | C8 | H17 | 180.0° | 179.1° |
| C10 | N9 | C8 | C12 | 179.3° | 180.0° |
| N9 | C8 | C12 | N14 | 168.5° | 180.0° |
| N9 | C8 | C12 | O13 | 8.3° | 0.0° |
| C8 | C12 | N14 | O13 | 176.5° | 180.0° |
| C8 | C12 | N14 | C15 | 174.5° | 180.0° |
| C12 | C8 | N9 | H17 | 0.7° | 0.9° |
| C8 | C12 | N14 | H18 | 5.5° | 0.0° |
| C12 | N14 | C15 | H18 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 73.1° | 180.0° |
| C12 | N14 | C15 | H10 | 165.8° | 60.0° |
| C12 | N14 | C15 | H11 | 48.0° | 60.0° |
| C15 | N14 | C12 | O13 | 2.0° | 0.0° |
| N14 | C15 | C16 | H10 | 121.1° | 120.0° |
| N14 | C15 | C16 | H11 | 121.1° | 120.0° |
| N14 | C15 | C16 | C17 | 9.3° | 90.0° |
| N14 | C15 | C16 | C21 | 171.1° | 90.0° |
| N14 | C15 | H10 | H11 | 116.6° | 120.0° |
| O13 | C12 | N14 | H18 | 178.1° | 180.0° |
| C15 | C16 | C17 | C21 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C21 | C20 | 179.9° | 179.7° |
| C15 | C16 | C17 | H5 | 0.2° | 0.0° |
| C15 | C16 | C21 | H8 | 0.1° | 0.3° |
| C16 | C15 | H10 | H11 | 116.5° | 120.0° |
| C16 | C15 | N14 | H18 | 106.9° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.5° | 0.3° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C16 | C17 | C18 | H3 | 179.5° | 179.7° |
| C17 | C16 | C21 | H8 | 179.5° | 179.7° |
| C17 | C16 | C15 | H10 | 111.8° | 150.0° |
| C17 | C16 | C15 | H11 | 130.5° | 30.0° |
| C21 | C16 | C17 | C18 | 0.7° | 0.1° |
| C16 | C21 | C20 | H8 | 180.0° | 179.4° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | O22 | 179.6° | 180.0° |
| C21 | C16 | C17 | H5 | 179.3° | 180.0° |
| C21 | C16 | C15 | H10 | 67.8° | 29.9° |
| C21 | C16 | C15 | H11 | 50.0° | 150.0° |
| C17 | C18 | C19 | H3 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.4° |
| C17 | C18 | C19 | H7 | 180.0° | 179.6° |
| C21 | C20 | C19 | C18 | 0.2° | 0.6° |
| C21 | C20 | C19 | O22 | 179.6° | 179.4° |
| C21 | C20 | O22 | C23 | 168.7° | 180.0° |
| C21 | C20 | C19 | H7 | 179.8° | 179.4° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | O22 | 179.8° | 180.0° |
| C19 | C18 | C17 | H5 | 179.5° | 180.0° |
| C19 | C20 | O22 | C23 | 11.6° | 0.6° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C19 | C20 | C21 | H8 | 179.9° | 180.0° |
| C20 | O22 | C23 | C24 | 179.1° | 180.0° |
| O22 | C20 | C19 | H7 | 0.2° | 0.0° |
| O22 | C20 | C21 | H8 | 0.4° | 0.6° |
| C20 | O22 | C23 | H12 | 61.7° | 59.9° |
| C20 | O22 | C23 | H13 | 59.8° | 60.0° |
| O22 | C23 | C24 | H12 | 119.3° | 120.0° |
| O22 | C23 | C24 | H13 | 119.3° | 120.0° |
| O22 | C23 | C24 | S25 | 71.2° | 180.0° |
| O22 | C23 | H12 | H13 | 122.2° | 119.9° |
| O22 | C23 | C24 | H14 | 49.1° | 60.0° |
| O22 | C23 | C24 | H15 | 168.5° | 60.0° |
| C23 | C24 | S25 | H14 | 120.3° | 120.1° |
| C23 | C24 | S25 | H15 | 120.3° | 120.0° |
| C23 | C24 | S25 | C26 | 80.8° | 180.0° |
| C24 | C23 | H12 | H13 | 122.2° | 120.0° |
| C23 | C24 | H14 | H15 | 119.2° | 120.0° |
| C24 | S25 | C26 | N30 | 121.0° | 0.1° |
| C24 | S25 | C26 | N27 | 58.7° | 180.0° |
| S25 | C24 | C23 | H12 | 169.5° | 60.0° |
| S25 | C24 | C23 | H13 | 48.0° | 60.0° |
| S25 | C24 | H14 | H15 | 119.1° | 119.9° |
| S25 | C26 | N30 | N27 | 179.7° | 179.9° |
| S25 | C26 | N30 | N29 | 179.7° | 179.9° |
| S25 | C26 | N27 | C28 | 179.7° | 180.0° |
| C26 | S25 | C24 | H14 | 158.9° | 60.0° |
| C26 | S25 | C24 | H15 | 39.4° | 60.0° |
| C26 | N30 | N29 | C28 | 0.1° | 0.2° |
| N30 | C26 | N27 | C28 | 0.0° | 0.1° |
| C26 | N30 | N29 | H16 | 179.9° | 180.0° |
| N29 | N30 | C26 | N27 | 0.1° | 0.1° |
| N30 | N29 | C28 | H16 | 180.0° | 179.8° |
| N30 | N29 | C28 | N27 | 0.1° | 0.2° |
| N30 | N29 | C28 | H9 | 179.9° | 179.9° |
| C26 | N27 | C28 | N29 | 0.0° | 0.2° |
| C26 | N27 | C28 | H9 | 180.0° | 179.9° |
| N29 | C28 | N27 | H9 | 180.0° | 179.9° |
| N27 | C28 | N29 | H16 | 179.9° | 179.9° |
| H1 | C3 | C2 | H2 | 0.2° | 0.3° |
| H1 | C3 | C4 | H4 | 0.4° | 0.0° |
| H2 | C2 | C1 | H6 | 0.0° | 0.1° |
| H3 | C18 | C17 | H5 | 0.5° | 0.4° |
| H3 | C18 | C19 | H7 | 0.1° | 0.1° |
| H9 | C28 | N29 | H16 | 0.1° | 0.1° |
| H10 | C15 | N14 | H18 | 14.2° | 120.0° |
| H11 | C15 | N14 | H18 | 132.1° | 120.0° |
| H12 | C23 | C24 | H14 | 70.2° | 60.0° |
| H12 | C23 | C24 | H15 | 49.3° | 180.0° |
| H13 | C23 | C24 | H14 | 168.3° | 180.0° |
| H13 | C23 | C24 | H15 | 72.2° | 60.0° |
