W99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C15 | N2 | sing | 1.47Å | 1.45Å | |
| O1 | C10 | doub | 1.22Å | 1.21Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C10 | C8 | sing | 1.47Å | 1.49Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | doub | 1.35Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| N1 | C7 | doub | 1.29Å | 1.35Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | N | sing | 1.39Å | 1.34Å | |
| N | C4 | sing | 1.40Å | 1.34Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C6 | sing | 1.37Å | 1.36Å | |
| O2 | C | sing | 1.44Å | 1.44Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.45Å | Aromatic |
| C | O | sing | 1.44Å | 1.44Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.37Å | 1.36Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C15 | 110.5° | 109.5° |
| C16 | C14 | C13 | 112.3° | 109.5° |
| C16 | C14 | H8 | 109.8° | 109.6° |
| C14 | C16 | H11 | 109.5° | 109.5° |
| C14 | C16 | H12 | 109.5° | 109.5° |
| C14 | C16 | H13 | 109.4° | 109.5° |
| C15 | C14 | C13 | 104.2° | 109.3° |
| C14 | C15 | N2 | 105.5° | 108.8° |
| C15 | C14 | H8 | 110.0° | 109.5° |
| C14 | C15 | H9 | 110.5° | 109.6° |
| C14 | C15 | H10 | 110.4° | 109.6° |
| C14 | C13 | C12 | 110.0° | 109.6° |
| C14 | C13 | H6 | 109.3° | 109.4° |
| C14 | C13 | H7 | 109.4° | 109.5° |
| C13 | C14 | H8 | 110.0° | 109.5° |
| C15 | N2 | C10 | 117.9° | 120.6° |
| C15 | N2 | C11 | 119.8° | 118.8° |
| N2 | C15 | H9 | 110.4° | 109.6° |
| N2 | C15 | H10 | 110.4° | 109.5° |
| O1 | C10 | N2 | 119.7° | 120.0° |
| O1 | C10 | C8 | 116.5° | 120.0° |
| C13 | C12 | C11 | 113.3° | 109.3° |
| C13 | C12 | C17 | 111.6° | 109.5° |
| C13 | C12 | H5 | 106.8° | 109.5° |
| C12 | C13 | H6 | 109.3° | 109.5° |
| C12 | C13 | H7 | 109.4° | 109.5° |
| N2 | C10 | C8 | 123.8° | 120.0° |
| C10 | N2 | C11 | 122.3° | 120.7° |
| C10 | C8 | C9 | 118.0° | 122.5° |
| C10 | C8 | N1 | 126.6° | 122.5° |
| N2 | C11 | C12 | 114.3° | 108.8° |
| N2 | C11 | H3 | 108.2° | 109.5° |
| N2 | C11 | H4 | 108.2° | 109.7° |
| C11 | C12 | C17 | 111.1° | 109.5° |
| C12 | C11 | H3 | 108.2° | 109.6° |
| C12 | C11 | H4 | 108.3° | 109.6° |
| C11 | C12 | H5 | 106.7° | 109.5° |
| C9 | C8 | N1 | 115.4° | 115.0° |
| C8 | C9 | S | 108.0° | 108.3° |
| C8 | C9 | H20 | 126.0° | 125.8° |
| C8 | N1 | C7 | 111.4° | 116.9° |
| C9 | S | C7 | 92.5° | 90.2° |
| S | C9 | H20 | 126.0° | 125.9° |
| C17 | C12 | H5 | 106.8° | 109.5° |
| C12 | C17 | H14 | 109.5° | 109.4° |
| C12 | C17 | H15 | 109.5° | 109.5° |
| C12 | C17 | H16 | 109.5° | 109.5° |
| N1 | C7 | S | 112.7° | 109.6° |
| N1 | C7 | N | 127.6° | 125.2° |
| S | C7 | N | 119.7° | 125.2° |
| C7 | N | C4 | 125.0° | 120.0° |
| C7 | N | H1 | 117.5° | 120.0° |
| N | C4 | C5 | 120.2° | 120.0° |
| N | C4 | C3 | 117.5° | 120.0° |
| C4 | N | H1 | 117.5° | 120.0° |
| C4 | C5 | C6 | 116.0° | 120.0° |
| C5 | C4 | C3 | 122.3° | 120.0° |
| C4 | C5 | H19 | 122.0° | 120.0° |
| C5 | C6 | O2 | 130.4° | 131.5° |
| C5 | C6 | C1 | 121.6° | 119.9° |
| C6 | C5 | H19 | 122.0° | 120.0° |
| C6 | O2 | C | 109.0° | 105.5° |
| O2 | C6 | C1 | 108.0° | 108.6° |
| O2 | C | O | 105.4° | 103.7° |
| O2 | C | H2 | 110.5° | 110.5° |
| O2 | C | H21 | 110.5° | 110.7° |
| C4 | C3 | C2 | 122.5° | 120.1° |
| C4 | C3 | H18 | 118.7° | 120.0° |
| C6 | C1 | O | 108.1° | 108.6° |
| C6 | C1 | C2 | 121.6° | 120.0° |
| C | O | C1 | 108.9° | 105.5° |
| O | C | H2 | 110.5° | 110.5° |
| O | C | H21 | 110.5° | 110.6° |
| C3 | C2 | C1 | 116.0° | 120.1° |
| C3 | C2 | H17 | 122.0° | 120.0° |
| C2 | C3 | H18 | 118.7° | 119.9° |
| O | C1 | C2 | 130.3° | 131.4° |
| C1 | C2 | H17 | 122.0° | 119.9° |
| H2 | C | H21 | 109.5° | 110.5° |
| H3 | C11 | H4 | 109.5° | 109.6° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.7° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C15 | C13 | 120.8° | 120.0° |
| C16 | C14 | C15 | H8 | 121.4° | 120.1° |
| C16 | C14 | C13 | H8 | 122.5° | 120.1° |
| C16 | C14 | C15 | N2 | 165.5° | 174.5° |
| C16 | C14 | C13 | C12 | 173.8° | 178.7° |
| C16 | C14 | C13 | H6 | 66.1° | 58.7° |
| C16 | C14 | C13 | H7 | 53.7° | 61.3° |
| C16 | C14 | C15 | H9 | 46.2° | 65.6° |
| C16 | C14 | C15 | H10 | 75.1° | 54.8° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C14 | C16 | H11 | H13 | 120.0° | 120.0° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C14 | C13 | H8 | 117.9° | 119.9° |
| C14 | C15 | N2 | H9 | 119.4° | 119.8° |
| C14 | C15 | N2 | H10 | 119.3° | 119.8° |
| C15 | C14 | C13 | C12 | 66.6° | 61.4° |
| C14 | C15 | N2 | C10 | 150.7° | 126.4° |
| C14 | C15 | N2 | C11 | 27.3° | 53.5° |
| C15 | C14 | C13 | H6 | 53.5° | 178.6° |
| C15 | C14 | C13 | H7 | 173.3° | 58.7° |
| C14 | C15 | H9 | H10 | 121.8° | 120.4° |
| C15 | C14 | C16 | H11 | 180.0° | 60.0° |
| C15 | C14 | C16 | H12 | 60.0° | 180.0° |
| C15 | C14 | C16 | H13 | 60.0° | 60.0° |
| C13 | C14 | C15 | N2 | 73.7° | 54.6° |
| C14 | C13 | C12 | H6 | 120.1° | 120.0° |
| C14 | C13 | C12 | H7 | 120.1° | 120.1° |
| C14 | C13 | C12 | C11 | 13.0° | 61.4° |
| C14 | C13 | C12 | C17 | 139.4° | 178.7° |
| C14 | C13 | C12 | H5 | 104.2° | 58.6° |
| C14 | C13 | H6 | H7 | 119.8° | 119.9° |
| C13 | C14 | C15 | H9 | 167.0° | 174.4° |
| C13 | C14 | C15 | H10 | 45.7° | 65.1° |
| C13 | C14 | C16 | H11 | 64.2° | 179.8° |
| C13 | C14 | C16 | H12 | 55.9° | 60.2° |
| C13 | C14 | C16 | H13 | 175.8° | 59.8° |
| C15 | N2 | C10 | O1 | 37.0° | 0.8° |
| C15 | N2 | C10 | C11 | 177.9° | 179.9° |
| C15 | N2 | C10 | C8 | 141.9° | 179.2° |
| C15 | N2 | C11 | C12 | 25.6° | 53.5° |
| C15 | N2 | C11 | H3 | 95.1° | 66.2° |
| C15 | N2 | C11 | H4 | 146.3° | 173.5° |
| N2 | C15 | C14 | H8 | 44.2° | 65.4° |
| N2 | C15 | H9 | H10 | 121.8° | 120.3° |
| O1 | C10 | N2 | C8 | 178.8° | 180.0° |
| O1 | C10 | N2 | C11 | 141.0° | 179.2° |
| O1 | C10 | C8 | C9 | 29.7° | 8.6° |
| O1 | C10 | C8 | N1 | 149.3° | 171.4° |
| C13 | C12 | C11 | N2 | 32.5° | 54.6° |
| C13 | C12 | C11 | C17 | 126.6° | 120.0° |
| C13 | C12 | C11 | H5 | 117.3° | 120.0° |
| C13 | C12 | C17 | H5 | 116.4° | 120.1° |
| C13 | C12 | C11 | H3 | 88.2° | 65.2° |
| C13 | C12 | C11 | H4 | 153.2° | 174.6° |
| C12 | C13 | H6 | H7 | 119.8° | 119.9° |
| C12 | C13 | C14 | H8 | 51.3° | 58.5° |
| C13 | C12 | C17 | H14 | 180.0° | 59.8° |
| C13 | C12 | C17 | H15 | 60.0° | 60.2° |
| C13 | C12 | C17 | H16 | 60.0° | 179.8° |
| C10 | N2 | C11 | C12 | 156.6° | 126.4° |
| N2 | C10 | C8 | C9 | 151.4° | 171.3° |
| N2 | C10 | C8 | N1 | 29.6° | 8.6° |
| C10 | N2 | C11 | H3 | 82.7° | 113.8° |
| C10 | N2 | C11 | H4 | 35.8° | 6.5° |
| C10 | N2 | C15 | H9 | 31.4° | 6.6° |
| C10 | N2 | C15 | H10 | 89.9° | 113.8° |
| C8 | C10 | N2 | C11 | 40.2° | 0.8° |
| C10 | C8 | C9 | N1 | 179.1° | 179.9° |
| C10 | C8 | C9 | S | 179.2° | 180.0° |
| C10 | C8 | N1 | C7 | 179.8° | 179.8° |
| C10 | C8 | C9 | H20 | 0.8° | 0.0° |
| N2 | C11 | C12 | H3 | 120.7° | 119.7° |
| N2 | C11 | C12 | H4 | 120.7° | 120.0° |
| N2 | C11 | C12 | C17 | 94.1° | 174.6° |
| N2 | C11 | H3 | H4 | 117.8° | 120.4° |
| N2 | C11 | C12 | H5 | 149.8° | 65.4° |
| C11 | N2 | C15 | H9 | 146.6° | 173.4° |
| C11 | N2 | C15 | H10 | 92.1° | 66.2° |
| C11 | C12 | C17 | H5 | 116.1° | 120.0° |
| C12 | C11 | H3 | H4 | 117.8° | 120.3° |
| C11 | C12 | C13 | H6 | 107.0° | 178.6° |
| C11 | C12 | C13 | H7 | 133.1° | 58.7° |
| C11 | C12 | C17 | H14 | 52.4° | 60.0° |
| C11 | C12 | C17 | H15 | 67.5° | 180.0° |
| C11 | C12 | C17 | H16 | 172.5° | 60.0° |
| C8 | C9 | S | H20 | 180.0° | 180.0° |
| C9 | C8 | N1 | C7 | 0.8° | 0.1° |
| C8 | C9 | S | C7 | 0.4° | 0.2° |
| N1 | C8 | C9 | S | 0.1° | 0.1° |
| C8 | N1 | C7 | S | 1.1° | 0.2° |
| C8 | N1 | C7 | N | 179.2° | 180.0° |
| N1 | C8 | C9 | H20 | 179.9° | 179.9° |
| C9 | S | C7 | N1 | 0.9° | 0.2° |
| C9 | S | C7 | N | 179.2° | 180.0° |
| C17 | C12 | C11 | H3 | 145.2° | 54.8° |
| C17 | C12 | C11 | H4 | 26.6° | 65.4° |
| C17 | C12 | C13 | H6 | 19.3° | 58.6° |
| C17 | C12 | C13 | H7 | 100.5° | 61.3° |
| C12 | C17 | H14 | H15 | 120.0° | 120.0° |
| C12 | C17 | H14 | H16 | 120.0° | 120.0° |
| C12 | C17 | H15 | H16 | 120.0° | 120.0° |
| N1 | C7 | S | N | 178.3° | 179.8° |
| N1 | C7 | N | C4 | 22.0° | 173.4° |
| N1 | C7 | N | H1 | 158.1° | 6.4° |
| S | C7 | N | C4 | 160.0° | 6.9° |
| S | C7 | N | H1 | 20.0° | 173.3° |
| C7 | S | C9 | H20 | 179.6° | 179.8° |
| C7 | N | C4 | H1 | 180.0° | 179.8° |
| C7 | N | C4 | C5 | 18.6° | 141.1° |
| C7 | N | C4 | C3 | 162.7° | 38.9° |
| N | C4 | C5 | C3 | 178.7° | 180.0° |
| N | C4 | C5 | C6 | 179.6° | 180.0° |
| N | C4 | C3 | C2 | 179.5° | 180.0° |
| N | C4 | C3 | H18 | 0.5° | 0.0° |
| N | C4 | C5 | H19 | 0.3° | 0.0° |
| C4 | C5 | C6 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | O2 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C5 | C4 | N | H1 | 161.4° | 39.1° |
| C5 | C4 | C3 | H18 | 179.2° | 180.0° |
| C5 | C6 | O2 | C1 | 179.5° | 180.0° |
| C5 | C6 | O2 | C | 175.7° | 162.6° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | C6 | C1 | O | 179.5° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C6 | O2 | C | O | 7.6° | 27.2° |
| O2 | C6 | C1 | O | 0.0° | 0.0° |
| O2 | C6 | C1 | C2 | 179.7° | 180.0° |
| C6 | O2 | C | H2 | 126.9° | 145.7° |
| O2 | C6 | C5 | H19 | 0.1° | 0.1° |
| C6 | O2 | C | H21 | 111.8° | 91.4° |
| C | O2 | C6 | C1 | 4.8° | 17.3° |
| O2 | C | O | H2 | 119.4° | 118.5° |
| O2 | C | O | H21 | 119.4° | 118.7° |
| O2 | C | O | C1 | 7.6° | 27.2° |
| O2 | C | H2 | H21 | 121.9° | 122.9° |
| C4 | C3 | C2 | H18 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | N | H1 | 17.3° | 140.9° |
| C4 | C3 | C2 | H17 | 179.7° | 180.0° |
| C3 | C4 | C5 | H19 | 179.0° | 180.0° |
| C6 | C1 | O | C | 4.8° | 17.4° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | O | C2 | 179.7° | 180.0° |
| C6 | C1 | C2 | H17 | 180.0° | 180.0° |
| C1 | C6 | C5 | H19 | 179.3° | 180.0° |
| C | O | C1 | C2 | 175.5° | 162.6° |
| O | C | H2 | H21 | 121.9° | 122.8° |
| C3 | C2 | C1 | O | 179.6° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C1 | O | C | H2 | 126.9° | 145.7° |
| O | C1 | C2 | H17 | 0.3° | 0.0° |
| C1 | O | C | H21 | 111.8° | 91.5° |
| C1 | C2 | C3 | H18 | 179.7° | 180.0° |
| H3 | C11 | C12 | H5 | 29.1° | 174.8° |
| H4 | C11 | C12 | H5 | 89.5° | 54.6° |
| H5 | C12 | C13 | H6 | 135.7° | 61.5° |
| H5 | C12 | C13 | H7 | 15.9° | 178.6° |
| H5 | C12 | C17 | H14 | 63.6° | 180.0° |
| H5 | C12 | C17 | H15 | 176.4° | 60.0° |
| H5 | C12 | C17 | H16 | 56.4° | 60.0° |
| H6 | C13 | C14 | H8 | 171.4° | 61.5° |
| H7 | C13 | C14 | H8 | 68.8° | 178.6° |
| H8 | C14 | C15 | H9 | 75.2° | 54.5° |
| H8 | C14 | C15 | H10 | 163.5° | 174.9° |
| H8 | C14 | C16 | H11 | 58.5° | 60.1° |
| H8 | C14 | C16 | H12 | 178.5° | 59.9° |
| H8 | C14 | C16 | H13 | 61.5° | 179.9° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H14 | C17 | H15 | H16 | 120.0° | 120.1° |
| H17 | C2 | C3 | H18 | 0.3° | 0.0° |
