W3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.48Å | |
| N2 | C11 | sing | 1.37Å | 1.38Å | |
| N2 | C14 | sing | 1.34Å | 1.38Å | |
| C11 | C12 | doub | 1.36Å | 1.35Å | |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| O1 | C14 | doub | 1.22Å | 1.22Å | |
| C9 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | N3 | sing | 1.35Å | 1.38Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | doub | 1.30Å | 1.35Å | Aromatic |
| N | C10 | sing | 1.35Å | 1.32Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C13 | sing | 1.35Å | 1.39Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | O | doub | 1.22Å | 1.23Å | |
| C20 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C19 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | N5 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C4 | C3 | C2 | 120.7° | 120.2° |
| C4 | C3 | H2 | 119.7° | 119.9° |
| C3 | C4 | H12 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H11 | 119.9° | 120.1° |
| C5 | C4 | H12 | 119.9° | 120.0° |
| C3 | C2 | C1 | 119.2° | 120.0° |
| C3 | C2 | C7 | 118.7° | 120.1° |
| C2 | C3 | H2 | 119.7° | 119.9° |
| C | C1 | C2 | 115.1° | 109.5° |
| C | C1 | N2 | 111.7° | 109.5° |
| C | C1 | H1 | 105.9° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C1 | C | H15 | 109.4° | 109.4° |
| C5 | C6 | C7 | 119.0° | 119.8° |
| C5 | C6 | C8 | 120.4° | 120.1° |
| C6 | C5 | H11 | 119.9° | 120.1° |
| C1 | C2 | C7 | 122.1° | 119.9° |
| C2 | C1 | N2 | 111.0° | 109.5° |
| C2 | C1 | H1 | 105.9° | 109.5° |
| C2 | C7 | C6 | 121.1° | 119.9° |
| C2 | C7 | H3 | 119.4° | 120.1° |
| C1 | N2 | C11 | 120.7° | 119.3° |
| C1 | N2 | C14 | 118.0° | 119.3° |
| N2 | C1 | H1 | 106.4° | 109.4° |
| C7 | C6 | C8 | 120.6° | 120.1° |
| C6 | C7 | H3 | 119.4° | 120.0° |
| C6 | C8 | C9 | 129.6° | 126.2° |
| C6 | C8 | N1 | 125.7° | 126.2° |
| C11 | N2 | C14 | 121.2° | 121.4° |
| N2 | C11 | C12 | 123.7° | 119.4° |
| N2 | C11 | H6 | 118.1° | 120.3° |
| N2 | C14 | O1 | 122.9° | 119.1° |
| N2 | C14 | N3 | 115.0° | 121.8° |
| C11 | C12 | C15 | 120.1° | 120.8° |
| C11 | C12 | C13 | 118.0° | 118.3° |
| C12 | C11 | H6 | 118.2° | 120.3° |
| C9 | C8 | N1 | 104.8° | 107.7° |
| C8 | C9 | N | 110.8° | 106.7° |
| C8 | C9 | H4 | 124.6° | 126.6° |
| C8 | N1 | C10 | 107.5° | 109.2° |
| O1 | C14 | N3 | 122.1° | 119.1° |
| C9 | N | C10 | 104.9° | 107.4° |
| N | C9 | H4 | 124.6° | 126.7° |
| C9 | N | H10 | 127.5° | 126.3° |
| C14 | N3 | C13 | 127.6° | 120.3° |
| C14 | N3 | H16 | 116.2° | 119.8° |
| C17 | C16 | C15 | 121.1° | 120.5° |
| C16 | C17 | C18 | 120.8° | 120.8° |
| C17 | C16 | H7 | 119.4° | 119.8° |
| C16 | C17 | H19 | 119.6° | 119.6° |
| C16 | C15 | C12 | 119.4° | 120.2° |
| C16 | C15 | C20 | 117.5° | 119.5° |
| C15 | C16 | H7 | 119.5° | 119.8° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | H19 | 119.6° | 119.5° |
| C15 | C12 | C13 | 121.9° | 120.9° |
| C12 | C15 | C20 | 123.0° | 120.3° |
| C12 | C13 | N3 | 114.5° | 118.7° |
| C12 | C13 | O | 125.5° | 120.7° |
| N1 | C10 | N | 112.0° | 109.0° |
| N1 | C10 | H5 | 124.0° | 125.4° |
| N | C10 | H5 | 124.0° | 125.5° |
| C10 | N | H10 | 127.6° | 126.3° |
| C15 | C20 | C19 | 122.0° | 119.5° |
| C15 | C20 | N4 | 131.5° | 133.8° |
| N3 | C13 | O | 120.1° | 120.6° |
| C13 | N3 | H16 | 116.2° | 119.9° |
| C18 | C19 | C20 | 118.7° | 119.7° |
| C18 | C19 | C21 | 136.9° | 133.5° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C19 | C20 | N4 | 106.5° | 106.7° |
| C20 | C19 | C21 | 104.4° | 106.8° |
| C20 | N4 | N5 | 111.7° | 108.1° |
| C20 | N4 | H17 | 124.2° | 125.9° |
| C19 | C21 | N5 | 111.3° | 108.6° |
| C19 | C21 | H8 | 124.3° | 125.7° |
| N4 | N5 | C21 | 106.2° | 109.7° |
| N5 | N4 | H17 | 124.2° | 125.9° |
| N5 | C21 | H8 | 124.4° | 125.7° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.3° |
| C3 | C4 | C5 | H11 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H11 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C6 | C8 | 180.0° | 179.8° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C3 | C2 | C1 | C | 66.3° | 153.6° |
| C3 | C2 | C1 | C7 | 179.6° | 179.7° |
| C3 | C2 | C1 | N2 | 165.5° | 33.6° |
| C3 | C2 | C7 | C6 | 0.0° | 0.3° |
| C3 | C2 | C1 | H1 | 50.4° | 86.4° |
| C3 | C2 | C7 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | H12 | 179.9° | 180.0° |
| C | C1 | C2 | N2 | 128.2° | 120.0° |
| C | C1 | C2 | H1 | 116.7° | 120.0° |
| C | C1 | C2 | C7 | 114.1° | 26.7° |
| C | C1 | N2 | H1 | 115.2° | 120.0° |
| C | C1 | N2 | C11 | 28.1° | 57.3° |
| C | C1 | N2 | C14 | 152.6° | 122.7° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 119.9° | 120.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 180.0° | 179.9° |
| C5 | C6 | C8 | C9 | 0.1° | 0.1° |
| C5 | C6 | C8 | N1 | 179.9° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H12 | 179.9° | 179.7° |
| C2 | C1 | N2 | H1 | 114.8° | 120.0° |
| C1 | C2 | C7 | C6 | 179.6° | 180.0° |
| C2 | C1 | N2 | C11 | 101.9° | 62.7° |
| C2 | C1 | N2 | C14 | 77.4° | 117.3° |
| C1 | C2 | C3 | H2 | 0.4° | 0.0° |
| C1 | C2 | C7 | H3 | 0.4° | 0.0° |
| C2 | C1 | C | H13 | 180.0° | 60.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 180.0° |
| C7 | C2 | C1 | N2 | 14.0° | 146.7° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | C8 | 179.9° | 179.9° |
| C7 | C2 | C1 | H1 | 129.2° | 93.4° |
| C7 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | N2 | C11 | C14 | 179.3° | 180.0° |
| C1 | N2 | C11 | C12 | 179.6° | 180.0° |
| C1 | N2 | C14 | O1 | 0.5° | 0.3° |
| C1 | N2 | C14 | N3 | 179.5° | 179.4° |
| C1 | N2 | C11 | H6 | 0.4° | 0.3° |
| N2 | C1 | C | H13 | 52.1° | 60.0° |
| N2 | C1 | C | H14 | 67.9° | 180.0° |
| N2 | C1 | C | H15 | 172.2° | 60.0° |
| C7 | C6 | C8 | C9 | 179.9° | 180.0° |
| C7 | C6 | C8 | N1 | 0.1° | 0.3° |
| C7 | C6 | C5 | H11 | 179.9° | 180.0° |
| C6 | C8 | C9 | N1 | 180.0° | 179.8° |
| C6 | C8 | C9 | N | 179.9° | 179.8° |
| C6 | C8 | N1 | C10 | 179.9° | 179.8° |
| C8 | C6 | C7 | H3 | 0.1° | 0.1° |
| C6 | C8 | C9 | H4 | 0.1° | 0.3° |
| C8 | C6 | C5 | H11 | 0.0° | 0.1° |
| N2 | C11 | C12 | H6 | 180.0° | 179.7° |
| C11 | N2 | C14 | O1 | 179.8° | 179.7° |
| C11 | N2 | C14 | N3 | 0.2° | 0.6° |
| N2 | C11 | C12 | C15 | 179.9° | 179.8° |
| N2 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | N2 | C1 | H1 | 143.2° | 177.3° |
| C14 | N2 | C11 | C12 | 0.3° | 0.0° |
| N2 | C14 | O1 | N3 | 179.9° | 179.1° |
| N2 | C14 | N3 | C13 | 0.2° | 0.9° |
| C14 | N2 | C1 | H1 | 37.4° | 2.7° |
| C14 | N2 | C11 | H6 | 179.7° | 179.7° |
| N2 | C14 | N3 | H16 | 179.8° | 179.9° |
| C11 | C12 | C15 | C16 | 54.5° | 75.4° |
| C11 | C12 | C15 | C13 | 179.8° | 179.8° |
| C11 | C12 | C15 | C20 | 124.1° | 105.0° |
| C11 | C12 | C13 | N3 | 0.1° | 0.1° |
| C11 | C12 | C13 | O | 180.0° | 180.0° |
| C8 | C9 | N | H4 | 180.0° | 179.9° |
| C9 | C8 | N1 | C10 | 0.1° | 0.0° |
| C8 | C9 | N | C10 | 0.1° | 0.0° |
| C8 | C9 | N | H10 | 179.9° | 179.9° |
| N1 | C8 | C9 | N | 0.1° | 0.0° |
| C8 | N1 | C10 | N | 0.0° | 0.0° |
| N1 | C8 | C9 | H4 | 179.9° | 180.0° |
| C8 | N1 | C10 | H5 | 180.0° | 180.0° |
| O1 | C14 | N3 | C13 | 179.9° | 180.0° |
| O1 | C14 | N3 | H16 | 0.1° | 0.8° |
| C9 | N | C10 | N1 | 0.1° | 0.1° |
| C9 | N | C10 | H10 | 180.0° | 179.9° |
| C9 | N | C10 | H5 | 179.9° | 180.0° |
| C14 | N3 | C13 | C12 | 0.1° | 0.5° |
| C14 | N3 | C13 | H16 | 180.0° | 179.2° |
| C14 | N3 | C13 | O | 179.9° | 179.4° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | H19 | 180.0° | 179.9° |
| C17 | C16 | C15 | C12 | 179.3° | 179.9° |
| C17 | C16 | C15 | C20 | 0.7° | 0.2° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C12 | C20 | 178.6° | 179.7° |
| C16 | C15 | C12 | C13 | 125.7° | 104.8° |
| C16 | C15 | C20 | C19 | 0.6° | 0.2° |
| C16 | C15 | C20 | N4 | 179.5° | 179.8° |
| C15 | C16 | C17 | H19 | 179.5° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C17 | C18 | C19 | C21 | 179.9° | 179.8° |
| C18 | C17 | C16 | H7 | 179.5° | 180.0° |
| C15 | C12 | C13 | N3 | 180.0° | 179.9° |
| C15 | C12 | C13 | O | 0.2° | 0.2° |
| C12 | C15 | C20 | C19 | 179.2° | 179.9° |
| C12 | C15 | C20 | N4 | 0.9° | 0.1° |
| C15 | C12 | C11 | H6 | 0.1° | 0.1° |
| C12 | C15 | C16 | H7 | 0.7° | 0.1° |
| C13 | C12 | C15 | C20 | 55.8° | 74.9° |
| C12 | C13 | N3 | O | 179.8° | 179.9° |
| C13 | C12 | C11 | H6 | 179.8° | 180.0° |
| C12 | C13 | N3 | H16 | 179.9° | 179.7° |
| N1 | C10 | N | H5 | 180.0° | 180.0° |
| N1 | C10 | N | H10 | 179.9° | 179.9° |
| C10 | N | C9 | H4 | 179.9° | 180.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.0° |
| C15 | C20 | C19 | N4 | 179.9° | 180.0° |
| C15 | C20 | C19 | C21 | 179.9° | 180.0° |
| C15 | C20 | N4 | N5 | 179.9° | 180.0° |
| C20 | C15 | C16 | H7 | 179.3° | 179.7° |
| C15 | C20 | N4 | H17 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C20 | N4 | 179.8° | 180.0° |
| C18 | C19 | C21 | N5 | 179.7° | 179.9° |
| C18 | C19 | C21 | H8 | 0.3° | 0.0° |
| C19 | C18 | C17 | H19 | 179.8° | 179.8° |
| O | C13 | N3 | H16 | 0.0° | 0.2° |
| C19 | C20 | N4 | N5 | 0.0° | 0.0° |
| C20 | C19 | C21 | N5 | 0.1° | 0.0° |
| C20 | C19 | C21 | H8 | 179.9° | 180.0° |
| C19 | C20 | N4 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| N4 | C20 | C19 | C21 | 0.0° | 0.0° |
| C20 | N4 | N5 | H17 | 180.0° | 179.9° |
| C20 | N4 | N5 | C21 | 0.0° | 0.1° |
| C19 | C21 | N5 | N4 | 0.1° | 0.0° |
| C19 | C21 | N5 | H8 | 180.0° | 179.9° |
| C21 | C19 | C18 | H18 | 0.1° | 0.0° |
| N4 | N5 | C21 | H8 | 179.9° | 180.0° |
| C21 | N5 | N4 | H17 | 180.0° | 180.0° |
| H1 | C1 | C | H13 | 63.3° | 180.0° |
| H1 | C1 | C | H14 | 176.7° | 60.0° |
| H1 | C1 | C | H15 | 56.7° | 60.0° |
| H2 | C3 | C4 | H12 | 0.1° | 0.0° |
| H4 | C9 | N | H10 | 0.1° | 0.1° |
| H5 | C10 | N | H10 | 0.1° | 0.1° |
| H7 | C16 | C17 | H19 | 0.5° | 0.1° |
| H11 | C5 | C4 | H12 | 0.1° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
| H18 | C18 | C17 | H19 | 0.2° | 0.0° |
