W3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | N1 | sing | 1.35Å | 1.38Å | |
| C11 | N | sing | 1.34Å | 1.37Å | |
| N1 | C10 | sing | 1.35Å | 1.38Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| N | C8 | sing | 1.37Å | 1.38Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C10 | doub | 1.22Å | 1.24Å | |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.36Å | |
| C9 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| N3 | C18 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | N1 | 122.5° | 119.1° |
| O1 | C11 | N | 122.4° | 119.1° |
| N1 | C11 | N | 115.1° | 121.8° |
| C11 | N1 | C10 | 127.5° | 120.3° |
| C11 | N1 | H14 | 116.2° | 119.8° |
| C11 | N | C1 | 117.1° | 119.3° |
| C11 | N | C8 | 121.3° | 121.3° |
| N1 | C10 | O | 119.7° | 120.7° |
| N1 | C10 | C9 | 114.5° | 118.6° |
| C10 | N1 | H14 | 116.3° | 119.8° |
| N | C1 | C2 | 109.9° | 109.4° |
| N | C1 | C | 111.4° | 109.5° |
| C1 | N | C8 | 121.6° | 119.3° |
| N | C1 | H1 | 107.9° | 109.5° |
| C2 | C1 | C | 112.8° | 109.5° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | C7 | 120.5° | 120.0° |
| C2 | C1 | H1 | 107.3° | 109.5° |
| C | C1 | H1 | 107.3° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| N | C8 | C9 | 123.6° | 119.5° |
| N | C8 | H4 | 118.2° | 120.2° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | C7 | 118.5° | 120.0° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | H10 | 119.9° | 120.0° |
| O | C10 | C9 | 125.8° | 120.7° |
| C10 | C9 | C8 | 118.0° | 118.3° |
| C10 | C9 | C12 | 122.3° | 120.8° |
| C2 | C7 | C6 | 120.8° | 120.0° |
| C2 | C7 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H9 | 120.2° | 119.9° |
| C5 | C4 | H10 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | H3 | 119.6° | 120.0° |
| C7 | C6 | H8 | 119.9° | 119.9° |
| C5 | C6 | H8 | 119.9° | 120.0° |
| C6 | C5 | H9 | 120.1° | 120.0° |
| C8 | C9 | C12 | 119.7° | 120.9° |
| C9 | C8 | H4 | 118.2° | 120.3° |
| C9 | C12 | C13 | 119.4° | 120.3° |
| C9 | C12 | C17 | 123.3° | 120.3° |
| C13 | C12 | C17 | 117.3° | 119.5° |
| C12 | C13 | C14 | 121.3° | 120.5° |
| C12 | C13 | H5 | 119.4° | 119.8° |
| C12 | C17 | N2 | 131.5° | 133.8° |
| C12 | C17 | C16 | 122.0° | 119.5° |
| C17 | N2 | N3 | 111.7° | 108.1° |
| N2 | C17 | C16 | 106.5° | 106.7° |
| C17 | N2 | H15 | 124.2° | 125.9° |
| N2 | N3 | C18 | 106.2° | 109.7° |
| N3 | N2 | H15 | 124.2° | 125.9° |
| C13 | C14 | C15 | 120.8° | 120.8° |
| C14 | C13 | H5 | 119.3° | 119.7° |
| C13 | C14 | H6 | 119.6° | 119.6° |
| C17 | C16 | C18 | 104.3° | 106.9° |
| C17 | C16 | C15 | 118.8° | 119.6° |
| N3 | C18 | C16 | 111.3° | 108.6° |
| N3 | C18 | H16 | 124.4° | 125.6° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C15 | C14 | H6 | 119.6° | 119.6° |
| C14 | C15 | H7 | 120.1° | 120.0° |
| C18 | C16 | C15 | 136.9° | 133.5° |
| C16 | C18 | H16 | 124.3° | 125.8° |
| C16 | C15 | H7 | 120.0° | 120.0° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | N1 | N | 180.0° | 179.1° |
| O1 | C11 | N1 | C10 | 179.8° | 180.0° |
| O1 | C11 | N | C1 | 1.1° | 0.3° |
| O1 | C11 | N | C8 | 179.5° | 179.7° |
| O1 | C11 | N1 | H14 | 0.2° | 0.9° |
| C11 | N1 | C10 | H14 | 180.0° | 179.1° |
| N1 | C11 | N | C1 | 178.9° | 179.4° |
| N1 | C11 | N | C8 | 0.4° | 0.6° |
| C11 | N1 | C10 | O | 179.8° | 179.4° |
| C11 | N1 | C10 | C9 | 0.0° | 0.6° |
| N | C11 | N1 | C10 | 0.2° | 0.9° |
| C11 | N | C1 | C8 | 178.4° | 180.0° |
| C11 | N | C1 | C2 | 80.7° | 117.3° |
| C11 | N | C1 | C | 153.6° | 122.7° |
| C11 | N | C8 | C9 | 0.6° | 0.0° |
| C11 | N | C1 | H1 | 36.0° | 2.7° |
| C11 | N | C8 | H4 | 179.4° | 179.7° |
| N | C11 | N1 | H14 | 179.8° | 180.0° |
| N1 | C10 | O | C9 | 179.8° | 180.0° |
| N1 | C10 | C9 | C8 | 0.1° | 0.0° |
| N1 | C10 | C9 | C12 | 179.8° | 180.0° |
| N | C1 | C2 | C | 124.9° | 120.0° |
| N | C1 | C2 | H1 | 117.0° | 120.0° |
| N | C1 | C | H1 | 117.8° | 120.0° |
| N | C1 | C2 | C3 | 163.7° | 33.7° |
| N | C1 | C2 | C7 | 16.7° | 146.6° |
| C1 | N | C8 | C9 | 178.9° | 180.0° |
| C1 | N | C8 | H4 | 1.1° | 0.2° |
| N | C1 | C | H11 | 180.0° | 60.0° |
| N | C1 | C | H12 | 60.0° | 180.0° |
| N | C1 | C | H13 | 60.0° | 60.1° |
| C2 | C1 | C | H1 | 118.0° | 120.0° |
| C2 | C1 | N | C8 | 97.8° | 62.7° |
| C1 | C2 | C3 | C7 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C7 | C6 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 0.0° | 0.1° |
| C1 | C2 | C7 | H3 | 0.0° | 0.0° |
| C2 | C1 | C | H11 | 55.8° | 59.9° |
| C2 | C1 | C | H12 | 175.8° | 60.0° |
| C2 | C1 | C | H13 | 64.2° | 180.0° |
| C | C1 | N | C8 | 28.0° | 57.3° |
| C | C1 | C2 | C3 | 71.4° | 153.7° |
| C | C1 | C2 | C7 | 108.3° | 26.7° |
| C1 | C | H11 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| N | C8 | C9 | C10 | 0.4° | 0.2° |
| N | C8 | C9 | H4 | 180.0° | 179.8° |
| N | C8 | C9 | C12 | 179.9° | 179.8° |
| C8 | N | C1 | H1 | 145.5° | 177.3° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.4° |
| C3 | C2 | C1 | H1 | 46.6° | 86.3° |
| C3 | C2 | C7 | H3 | 179.6° | 179.7° |
| C2 | C3 | C4 | H10 | 179.9° | 179.9° |
| C4 | C3 | C2 | C7 | 0.3° | 0.3° |
| C3 | C4 | C5 | H10 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| O | C10 | C9 | C8 | 179.9° | 180.0° |
| O | C10 | C9 | C12 | 0.4° | 0.0° |
| O | C10 | N1 | H14 | 0.2° | 0.3° |
| C10 | C9 | C8 | C12 | 179.8° | 180.0° |
| C10 | C9 | C12 | C13 | 136.3° | 105.0° |
| C10 | C9 | C12 | C17 | 45.4° | 74.7° |
| C10 | C9 | C8 | H4 | 179.7° | 180.0° |
| C9 | C10 | N1 | H14 | 180.0° | 179.7° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C2 | C1 | H1 | 133.7° | 93.4° |
| C7 | C2 | C3 | H2 | 179.7° | 179.8° |
| C2 | C7 | C6 | H8 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | H9 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C4 | C5 | C6 | H8 | 180.0° | 179.6° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | H3 | 179.8° | 179.9° |
| C6 | C5 | C4 | H10 | 180.0° | 179.8° |
| C8 | C9 | C12 | C13 | 43.9° | 75.0° |
| C8 | C9 | C12 | C17 | 134.4° | 105.3° |
| C9 | C12 | C13 | C17 | 178.4° | 179.8° |
| C9 | C12 | C17 | N2 | 1.4° | 0.1° |
| C9 | C12 | C13 | C14 | 179.0° | 180.0° |
| C9 | C12 | C17 | C16 | 179.1° | 179.7° |
| C12 | C9 | C8 | H4 | 0.1° | 0.0° |
| C9 | C12 | C13 | H5 | 1.0° | 0.0° |
| C13 | C12 | C17 | N2 | 179.7° | 179.7° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.7° | 0.5° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C17 | N2 | C16 | 179.6° | 179.8° |
| C12 | C17 | N2 | N3 | 179.6° | 179.9° |
| C17 | C12 | C13 | C14 | 0.6° | 0.2° |
| C12 | C17 | C16 | C18 | 179.7° | 179.7° |
| C12 | C17 | C16 | C15 | 0.3° | 0.5° |
| C17 | C12 | C13 | H5 | 179.5° | 179.8° |
| C12 | C17 | N2 | H15 | 0.4° | 0.0° |
| C17 | N2 | N3 | H15 | 180.0° | 179.9° |
| C17 | N2 | N3 | C18 | 0.1° | 0.7° |
| N2 | C17 | C16 | C18 | 0.1° | 0.2° |
| N2 | C17 | C16 | C15 | 179.9° | 179.6° |
| N3 | N2 | C17 | C16 | 0.0° | 0.3° |
| N2 | N3 | C18 | C16 | 0.1° | 0.8° |
| N2 | N3 | C18 | H16 | 179.9° | 180.0° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H7 | 179.5° | 180.0° |
| C17 | C16 | C18 | N3 | 0.1° | 0.6° |
| C17 | C16 | C15 | C14 | 0.3° | 0.2° |
| C17 | C16 | C18 | C15 | 180.0° | 179.8° |
| C17 | C16 | C15 | H7 | 179.7° | 179.7° |
| C16 | C17 | N2 | H15 | 180.0° | 179.8° |
| C17 | C16 | C18 | H16 | 179.9° | 179.9° |
| N3 | C18 | C16 | H16 | 180.0° | 179.3° |
| N3 | C18 | C16 | C15 | 179.9° | 179.2° |
| C18 | N3 | N2 | H15 | 179.9° | 179.4° |
| C14 | C15 | C16 | C18 | 179.7° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | H5 | 179.9° | 179.9° |
| C18 | C16 | C15 | H7 | 0.4° | 0.0° |
| C16 | C15 | C14 | H6 | 179.5° | 179.9° |
| C15 | C16 | C18 | H16 | 0.1° | 0.1° |
| H1 | C1 | C | H11 | 62.2° | 180.0° |
| H1 | C1 | C | H12 | 57.8° | 60.0° |
| H1 | C1 | C | H13 | 177.9° | 59.9° |
| H2 | C3 | C4 | H10 | 0.1° | 0.0° |
| H3 | C7 | C6 | H8 | 0.2° | 0.1° |
| H5 | C13 | C14 | H6 | 0.0° | 0.1° |
| H6 | C14 | C15 | H7 | 0.5° | 0.1° |
| H8 | C6 | C5 | H9 | 0.0° | 0.1° |
| H9 | C5 | C4 | H10 | 0.0° | 0.1° |
| H11 | C | H12 | H13 | 120.0° | 120.1° |
