WVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | sing | 1.53Å | 1.47Å | |
| C05 | N04 | sing | 1.47Å | 1.49Å | |
| C06 | N07 | sing | 1.46Å | 1.48Å | |
| N07 | C02 | sing | 1.33Å | 1.44Å | |
| O10 | C08 | sing | 1.35Å | 1.42Å | |
| O10 | C11 | sing | 1.45Å | 1.44Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| N04 | C08 | sing | 1.35Å | 1.47Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | O01 | doub | 1.21Å | 1.21Å | |
| C08 | O09 | doub | 1.22Å | 1.21Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C17 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| N07 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | N04 | 107.8° | 108.2° |
| C05 | C06 | N07 | 115.0° | 110.9° |
| C06 | C05 | H6 | 109.9° | 109.7° |
| C06 | C05 | H7 | 109.9° | 109.7° |
| C05 | C06 | H8 | 108.1° | 109.2° |
| C05 | C06 | H9 | 108.1° | 109.2° |
| C05 | N04 | C03 | 116.4° | 117.3° |
| C05 | N04 | C08 | 120.1° | 121.3° |
| N04 | C05 | H6 | 109.9° | 109.5° |
| N04 | C05 | H7 | 109.9° | 109.9° |
| C06 | N07 | C02 | 124.0° | 124.6° |
| N07 | C06 | H8 | 108.1° | 109.4° |
| N07 | C06 | H9 | 108.1° | 109.0° |
| C06 | N07 | H10 | 118.0° | 117.7° |
| N07 | C02 | C03 | 117.1° | 123.0° |
| N07 | C02 | O01 | 121.9° | 118.5° |
| C02 | N07 | H10 | 118.0° | 117.7° |
| C08 | O10 | C11 | 122.5° | 117.1° |
| O10 | C08 | N04 | 115.3° | 120.0° |
| O10 | C08 | O09 | 124.4° | 120.0° |
| O10 | C11 | C12 | 109.7° | 109.5° |
| O10 | C11 | H11 | 109.4° | 109.4° |
| O10 | C11 | H12 | 109.4° | 109.4° |
| C03 | N04 | C08 | 119.7° | 121.3° |
| N04 | C03 | C02 | 108.8° | 108.9° |
| N04 | C03 | H4 | 109.7° | 109.6° |
| N04 | C03 | H5 | 109.7° | 109.7° |
| N04 | C08 | O09 | 120.2° | 120.0° |
| C03 | C02 | O01 | 121.0° | 118.5° |
| C02 | C03 | H4 | 109.6° | 109.6° |
| C02 | C03 | H5 | 109.6° | 109.6° |
| C11 | C12 | C17 | 113.6° | 120.0° |
| C11 | C12 | C13 | 122.9° | 120.0° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C12 | C11 | H12 | 109.4° | 109.5° |
| C12 | C17 | C16 | 114.0° | 120.0° |
| C17 | C12 | C13 | 123.2° | 119.9° |
| C12 | C17 | H3 | 123.0° | 120.0° |
| C17 | C16 | C15 | 123.9° | 120.0° |
| C16 | C17 | H3 | 123.0° | 120.0° |
| C17 | C16 | H14 | 118.1° | 120.0° |
| C12 | C13 | C14 | 122.7° | 120.0° |
| C12 | C13 | H1 | 118.6° | 120.0° |
| C16 | C15 | C14 | 123.3° | 120.0° |
| C16 | C15 | H2 | 118.3° | 120.0° |
| C15 | C16 | H14 | 118.0° | 120.0° |
| C13 | C14 | C15 | 112.1° | 120.0° |
| C14 | C13 | H1 | 118.6° | 120.0° |
| C13 | C14 | H13 | 124.0° | 120.0° |
| C14 | C15 | H2 | 118.4° | 120.0° |
| C15 | C14 | H13 | 124.0° | 120.0° |
| H4 | C03 | H5 | 109.4° | 109.6° |
| H6 | C05 | H7 | 109.5° | 109.8° |
| H8 | C06 | H9 | 109.5° | 109.1° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | N04 | H6 | 119.8° | 119.5° |
| C06 | C05 | N04 | H7 | 119.7° | 119.8° |
| C05 | C06 | N07 | H8 | 120.8° | 120.5° |
| C05 | C06 | N07 | H9 | 120.8° | 120.3° |
| C05 | C06 | N07 | C02 | 11.9° | 21.3° |
| C06 | C05 | N04 | C03 | 66.1° | 61.4° |
| C06 | C05 | N04 | C08 | 135.8° | 118.5° |
| C06 | C05 | H6 | H7 | 120.8° | 120.6° |
| C05 | C06 | H8 | H9 | 117.5° | 119.3° |
| C05 | C06 | N07 | H10 | 168.1° | 158.1° |
| N04 | C05 | C06 | N07 | 39.9° | 46.5° |
| C05 | N04 | C08 | O10 | 15.2° | 180.0° |
| C05 | N04 | C03 | C08 | 158.2° | 180.0° |
| C05 | N04 | C03 | C02 | 54.7° | 42.7° |
| C05 | N04 | C08 | O09 | 162.2° | 0.0° |
| C05 | N04 | C03 | H4 | 65.2° | 77.1° |
| C05 | N04 | C03 | H5 | 174.6° | 162.6° |
| N04 | C05 | H6 | H7 | 120.7° | 120.8° |
| N04 | C05 | C06 | H8 | 80.9° | 167.1° |
| N04 | C05 | C06 | H9 | 160.7° | 73.7° |
| C06 | N07 | C02 | H10 | 180.0° | 179.5° |
| C06 | N07 | C02 | C03 | 1.2° | 3.7° |
| C06 | N07 | C02 | O01 | 178.8° | 176.0° |
| N07 | C06 | C05 | H6 | 79.8° | 73.0° |
| N07 | C06 | C05 | H7 | 159.7° | 166.4° |
| N07 | C06 | H8 | H9 | 117.5° | 119.2° |
| N07 | C02 | C03 | N04 | 20.7° | 12.4° |
| N07 | C02 | C03 | O01 | 180.0° | 179.7° |
| N07 | C02 | C03 | H4 | 99.2° | 107.4° |
| N07 | C02 | C03 | H5 | 140.6° | 132.3° |
| C02 | N07 | C06 | H8 | 108.9° | 141.9° |
| C02 | N07 | C06 | H9 | 132.7° | 98.9° |
| O10 | C08 | N04 | C03 | 172.6° | 0.0° |
| O10 | C08 | N04 | O09 | 177.4° | 180.0° |
| C08 | O10 | C11 | C12 | 72.6° | 180.0° |
| C08 | O10 | C11 | H11 | 47.5° | 60.0° |
| C08 | O10 | C11 | H12 | 167.4° | 60.0° |
| C11 | O10 | C08 | N04 | 158.4° | 180.0° |
| C11 | O10 | C08 | O09 | 24.3° | 0.0° |
| O10 | C11 | C12 | H11 | 120.0° | 120.0° |
| O10 | C11 | C12 | H12 | 120.0° | 120.0° |
| O10 | C11 | C12 | C17 | 34.1° | 90.0° |
| O10 | C11 | C12 | C13 | 139.0° | 90.0° |
| O10 | C11 | H11 | H12 | 119.9° | 119.9° |
| N04 | C03 | C02 | H4 | 119.9° | 119.8° |
| N04 | C03 | C02 | H5 | 119.9° | 119.9° |
| N04 | C03 | C02 | O01 | 159.3° | 167.3° |
| C03 | N04 | C08 | O09 | 4.8° | 180.0° |
| N04 | C03 | H4 | H5 | 120.3° | 120.4° |
| C03 | N04 | C05 | H6 | 53.7° | 58.0° |
| C03 | N04 | C05 | H7 | 174.2° | 178.7° |
| C08 | N04 | C03 | C02 | 147.1° | 137.3° |
| C08 | N04 | C03 | H4 | 93.0° | 102.9° |
| C08 | N04 | C03 | H5 | 27.2° | 17.4° |
| C08 | N04 | C05 | H6 | 104.4° | 122.0° |
| C08 | N04 | C05 | H7 | 16.1° | 1.3° |
| C02 | C03 | H4 | H5 | 120.3° | 120.2° |
| C03 | C02 | N07 | H10 | 178.8° | 175.8° |
| O01 | C02 | C03 | H4 | 80.8° | 72.9° |
| O01 | C02 | C03 | H5 | 39.4° | 47.4° |
| O01 | C02 | N07 | H10 | 1.2° | 4.5° |
| C11 | C12 | C17 | C13 | 173.2° | 180.0° |
| C11 | C12 | C17 | C16 | 179.6° | 179.4° |
| C11 | C12 | C13 | C14 | 174.3° | 180.0° |
| C11 | C12 | C13 | H1 | 5.7° | 0.3° |
| C11 | C12 | C17 | H3 | 0.4° | 0.0° |
| C12 | C11 | H11 | H12 | 119.9° | 120.0° |
| C12 | C17 | C16 | H3 | 180.0° | 179.4° |
| C12 | C17 | C16 | C15 | 10.5° | 0.8° |
| C17 | C12 | C13 | C14 | 1.8° | 0.0° |
| C17 | C12 | C13 | H1 | 178.2° | 179.7° |
| C17 | C12 | C11 | H11 | 154.2° | 30.0° |
| C17 | C12 | C11 | H12 | 85.9° | 150.0° |
| C12 | C17 | C16 | H14 | 169.5° | 180.0° |
| C16 | C17 | C12 | C13 | 6.5° | 0.6° |
| C17 | C16 | C15 | H14 | 180.0° | 179.1° |
| C17 | C16 | C15 | C14 | 10.0° | 0.6° |
| C17 | C16 | C15 | H2 | 170.1° | 179.4° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C12 | C17 | H3 | 173.5° | 180.0° |
| C13 | C12 | C11 | H11 | 19.0° | 150.0° |
| C13 | C12 | C11 | H12 | 100.9° | 30.0° |
| C12 | C13 | C14 | H13 | 179.7° | 179.7° |
| C16 | C15 | C14 | C13 | 4.2° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 169.6° | 179.7° |
| C16 | C15 | C14 | H13 | 175.8° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 175.9° | 180.0° |
| C15 | C14 | C13 | H1 | 179.7° | 180.0° |
| C14 | C15 | C16 | H14 | 170.0° | 179.7° |
| H1 | C13 | C14 | H13 | 0.3° | 0.0° |
| H2 | C15 | C14 | H13 | 4.1° | 0.0° |
| H2 | C15 | C16 | H14 | 10.0° | 0.3° |
| H3 | C17 | C16 | H14 | 10.5° | 0.6° |
| H6 | C05 | C06 | H8 | 159.4° | 47.7° |
| H6 | C05 | C06 | H9 | 41.0° | 166.9° |
| H7 | C05 | C06 | H8 | 38.9° | 73.0° |
| H7 | C05 | C06 | H9 | 79.5° | 46.3° |
| H8 | C06 | N07 | H10 | 71.1° | 37.6° |
| H9 | C06 | N07 | H10 | 47.3° | 81.6° |
