WMA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C4 | C3 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.50Å | 1.51Å | |
| C | N2 | sing | 1.34Å | 1.40Å | |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| N | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C11 | sing | 1.46Å | 1.50Å | |
| C6 | C5 | doub | 1.41Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| N1 | C15 | sing | 1.34Å | 1.39Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.50Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C15 | O1 | doub | 1.21Å | 1.24Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.6° | 118.6° |
| O | C | N2 | 118.6° | 118.7° |
| C3 | C2 | C1 | 107.3° | 109.5° |
| C2 | C3 | C4 | 124.8° | 126.5° |
| C2 | C3 | C6 | 124.6° | 126.5° |
| C3 | C2 | H10 | 110.0° | 109.5° |
| C3 | C2 | H11 | 110.0° | 109.4° |
| C2 | C1 | C | 114.4° | 109.1° |
| C2 | C1 | N1 | 110.6° | 109.1° |
| C2 | C1 | H2 | 106.7° | 109.1° |
| C1 | C2 | H10 | 110.0° | 109.5° |
| C1 | C2 | H11 | 110.0° | 109.5° |
| C3 | C4 | N | 107.0° | 109.9° |
| C4 | C3 | C6 | 110.5° | 107.0° |
| C3 | C4 | H12 | 126.5° | 125.0° |
| C4 | N | C5 | 110.6° | 109.9° |
| C4 | N | H1 | 124.7° | 125.0° |
| N | C4 | H12 | 126.5° | 125.0° |
| C3 | C6 | C5 | 105.5° | 106.0° |
| C3 | C6 | C7 | 135.1° | 134.1° |
| C1 | C | N2 | 121.8° | 122.7° |
| C | C1 | N1 | 110.0° | 111.3° |
| C | C1 | H2 | 107.2° | 109.1° |
| C | N2 | C11 | 122.8° | 122.9° |
| C | N2 | H17 | 118.6° | 118.6° |
| C1 | N1 | C15 | 123.2° | 122.8° |
| N1 | C1 | H2 | 107.6° | 109.1° |
| C1 | N1 | H16 | 118.4° | 118.6° |
| N | C5 | C6 | 106.4° | 107.2° |
| N | C5 | C10 | 133.2° | 133.5° |
| C5 | N | H1 | 124.7° | 125.1° |
| N2 | C11 | C15 | 109.5° | 111.3° |
| N2 | C11 | C12 | 111.4° | 109.1° |
| N2 | C11 | H4 | 108.6° | 109.1° |
| C11 | N2 | H17 | 118.6° | 118.6° |
| C5 | C6 | C7 | 119.4° | 119.9° |
| C6 | C5 | C10 | 120.3° | 119.3° |
| C6 | C7 | C8 | 120.0° | 119.8° |
| C6 | C7 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | 112.9° | 109.4° |
| C13 | C12 | H5 | 108.6° | 109.5° |
| C13 | C12 | H6 | 108.6° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| N1 | C15 | C11 | 121.4° | 122.7° |
| N1 | C15 | O1 | 117.2° | 118.6° |
| C15 | N1 | H16 | 118.4° | 118.6° |
| C5 | C10 | C9 | 119.1° | 119.7° |
| C5 | C10 | H3 | 120.5° | 120.1° |
| C7 | C8 | C9 | 120.1° | 120.5° |
| C8 | C7 | H13 | 120.0° | 120.2° |
| C7 | C8 | H14 | 119.9° | 119.7° |
| C15 | C11 | C12 | 111.2° | 109.1° |
| C11 | C15 | O1 | 121.4° | 118.7° |
| C15 | C11 | H4 | 108.1° | 109.1° |
| C12 | C11 | H4 | 108.0° | 109.1° |
| C11 | C12 | H5 | 108.6° | 109.5° |
| C11 | C12 | H6 | 108.6° | 109.5° |
| C10 | C9 | C8 | 121.0° | 120.7° |
| C9 | C10 | H3 | 120.5° | 120.2° |
| C10 | C9 | H15 | 119.5° | 119.6° |
| C9 | C8 | H14 | 120.0° | 119.7° |
| C8 | C9 | H15 | 119.5° | 119.7° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H9 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 29.5° | 79.5° |
| O | C | C1 | N2 | 178.4° | 179.8° |
| O | C | C1 | N1 | 154.7° | 160.0° |
| O | C | N2 | C11 | 179.0° | 179.8° |
| O | C | C1 | H2 | 88.6° | 39.6° |
| O | C | N2 | H17 | 0.9° | 0.1° |
| C3 | C2 | C1 | H10 | 119.7° | 120.0° |
| C3 | C2 | C1 | H11 | 119.7° | 120.0° |
| C2 | C3 | C4 | C6 | 176.1° | 179.5° |
| C2 | C3 | C4 | N | 177.2° | 179.8° |
| C3 | C2 | C1 | C | 168.1° | 175.0° |
| C3 | C2 | C1 | N1 | 43.2° | 63.2° |
| C2 | C3 | C6 | C5 | 177.1° | 179.9° |
| C2 | C3 | C6 | C7 | 3.2° | 0.5° |
| C3 | C2 | C1 | H2 | 73.5° | 55.9° |
| C3 | C2 | H10 | H11 | 121.0° | 119.9° |
| C2 | C3 | C4 | H12 | 2.8° | 0.2° |
| C1 | C2 | C3 | C4 | 111.7° | 94.4° |
| C1 | C2 | C3 | C6 | 63.8° | 85.0° |
| C2 | C1 | C | N1 | 125.2° | 120.5° |
| C2 | C1 | C | H2 | 118.1° | 119.1° |
| C2 | C1 | C | N2 | 152.1° | 100.7° |
| C2 | C1 | N1 | H2 | 116.2° | 119.1° |
| C2 | C1 | N1 | C15 | 154.4° | 101.0° |
| C1 | C2 | H10 | H11 | 121.0° | 120.0° |
| C2 | C1 | N1 | H16 | 25.6° | 79.0° |
| C3 | C4 | N | H12 | 180.0° | 180.0° |
| C3 | C4 | N | C5 | 0.7° | 0.0° |
| C4 | C3 | C6 | C5 | 1.0° | 0.4° |
| C4 | C3 | C6 | C7 | 179.3° | 180.0° |
| C3 | C4 | N | H1 | 179.3° | 179.7° |
| C4 | C3 | C2 | H10 | 128.6° | 145.5° |
| C4 | C3 | C2 | H11 | 7.9° | 25.6° |
| N | C4 | C3 | C6 | 1.0° | 0.3° |
| C4 | N | C5 | H1 | 180.0° | 179.7° |
| C4 | N | C5 | C6 | 0.1° | 0.3° |
| C4 | N | C5 | C10 | 179.9° | 179.7° |
| C3 | C6 | C5 | N | 0.6° | 0.4° |
| C3 | C6 | C5 | C7 | 179.7° | 179.6° |
| C3 | C6 | C5 | C10 | 179.5° | 179.5° |
| C3 | C6 | C7 | C8 | 179.1° | 179.9° |
| C6 | C3 | C2 | H10 | 55.8° | 35.1° |
| C6 | C3 | C2 | H11 | 176.5° | 155.0° |
| C6 | C3 | C4 | H12 | 179.0° | 179.7° |
| C3 | C6 | C7 | H13 | 1.0° | 0.1° |
| C | C1 | N1 | H2 | 116.5° | 120.4° |
| C1 | C | N2 | C11 | 0.6° | 0.0° |
| C | C1 | N1 | C15 | 27.1° | 19.5° |
| C | C1 | C2 | H10 | 72.2° | 65.0° |
| C | C1 | C2 | H11 | 48.5° | 55.0° |
| C | C1 | N1 | H16 | 152.9° | 160.5° |
| C1 | C | N2 | H17 | 179.3° | 179.9° |
| N2 | C | C1 | N1 | 26.9° | 19.8° |
| C | N2 | C11 | H17 | 180.0° | 179.9° |
| C | N2 | C11 | C15 | 25.2° | 19.4° |
| C | N2 | C11 | C12 | 148.6° | 101.0° |
| N2 | C | C1 | H2 | 89.8° | 140.2° |
| C | N2 | C11 | H4 | 92.6° | 139.9° |
| C1 | N1 | C15 | H16 | 180.0° | 180.0° |
| C1 | N1 | C15 | C11 | 1.1° | 0.1° |
| C1 | N1 | C15 | O1 | 178.3° | 179.9° |
| N1 | C1 | C2 | H10 | 162.9° | 56.8° |
| N1 | C1 | C2 | H11 | 76.4° | 176.8° |
| N | C5 | C6 | C10 | 179.9° | 180.0° |
| N | C5 | C6 | C7 | 179.7° | 180.0° |
| N | C5 | C10 | C9 | 179.3° | 178.9° |
| N | C5 | C10 | H3 | 0.7° | 0.5° |
| C5 | N | C4 | H12 | 179.3° | 180.0° |
| N2 | C11 | C12 | C13 | 71.0° | 63.2° |
| N2 | C11 | C15 | N1 | 25.1° | 19.7° |
| N2 | C11 | C15 | C12 | 123.5° | 120.5° |
| N2 | C11 | C15 | H4 | 118.1° | 120.5° |
| N2 | C11 | C12 | H4 | 119.2° | 119.1° |
| N2 | C11 | C15 | O1 | 155.5° | 160.3° |
| N2 | C11 | C12 | H5 | 49.5° | 56.8° |
| N2 | C11 | C12 | H6 | 168.5° | 176.8° |
| C5 | C6 | C7 | C8 | 0.6° | 0.4° |
| C6 | C5 | C10 | C9 | 0.6° | 1.1° |
| C6 | C5 | N | H1 | 179.9° | 180.0° |
| C6 | C5 | C10 | H3 | 179.3° | 179.5° |
| C5 | C6 | C7 | H13 | 179.4° | 179.6° |
| C7 | C6 | C5 | C10 | 0.2° | 0.1° |
| C6 | C7 | C8 | H13 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.1° |
| C6 | C7 | C8 | H14 | 178.7° | 180.0° |
| C13 | C12 | C11 | C15 | 51.4° | 175.0° |
| C13 | C12 | C11 | H5 | 120.5° | 120.0° |
| C13 | C12 | C11 | H6 | 120.5° | 120.0° |
| C13 | C12 | C11 | H4 | 169.8° | 55.9° |
| C13 | C12 | H5 | H6 | 118.4° | 120.1° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| N1 | C15 | C11 | O1 | 179.4° | 180.0° |
| N1 | C15 | C11 | C12 | 148.6° | 100.8° |
| C15 | N1 | C1 | H2 | 89.4° | 139.9° |
| N1 | C15 | C11 | H4 | 93.0° | 140.1° |
| C5 | C10 | C9 | H3 | 180.0° | 178.4° |
| C5 | C10 | C9 | C8 | 1.4° | 1.6° |
| C10 | C5 | N | H1 | 0.1° | 0.0° |
| C5 | C10 | C9 | H15 | 178.6° | 180.0° |
| C7 | C8 | C9 | C10 | 1.8° | 1.1° |
| C7 | C8 | C9 | H14 | 180.0° | 179.9° |
| C7 | C8 | C9 | H15 | 178.2° | 179.5° |
| C15 | C11 | C12 | H4 | 118.4° | 119.1° |
| C15 | C11 | C12 | H5 | 171.9° | 65.0° |
| C15 | C11 | C12 | H6 | 69.1° | 55.0° |
| C11 | C15 | N1 | H16 | 178.9° | 179.9° |
| C15 | C11 | N2 | H17 | 154.8° | 160.5° |
| C12 | C11 | C15 | O1 | 31.9° | 79.2° |
| C11 | C12 | H5 | H6 | 118.4° | 120.0° |
| C11 | C12 | C13 | H7 | 180.0° | 60.0° |
| C11 | C12 | C13 | H8 | 60.0° | 60.0° |
| C11 | C12 | C13 | H9 | 60.0° | 180.0° |
| C12 | C11 | N2 | H17 | 31.4° | 79.0° |
| O1 | C15 | C11 | H4 | 86.4° | 39.8° |
| O1 | C15 | N1 | H16 | 1.7° | 0.0° |
| C10 | C9 | C8 | H15 | 180.0° | 178.4° |
| C10 | C9 | C8 | H14 | 178.2° | 179.0° |
| C8 | C9 | C10 | H3 | 178.6° | 180.0° |
| C9 | C8 | C7 | H13 | 178.7° | 179.9° |
| H1 | N | C4 | H12 | 0.7° | 0.3° |
| H2 | C1 | C2 | H10 | 46.2° | 175.9° |
| H2 | C1 | C2 | H11 | 166.9° | 64.1° |
| H2 | C1 | N1 | H16 | 90.6° | 40.1° |
| H3 | C10 | C9 | H15 | 1.4° | 1.6° |
| H4 | C11 | C12 | H5 | 69.7° | 175.9° |
| H4 | C11 | C12 | H6 | 49.3° | 64.1° |
| H4 | C11 | N2 | H17 | 87.4° | 40.1° |
| H5 | C12 | C13 | H7 | 59.5° | 180.0° |
| H5 | C12 | C13 | H8 | 60.5° | 60.0° |
| H5 | C12 | C13 | H9 | 179.4° | 60.0° |
| H6 | C12 | C13 | H7 | 59.5° | 60.0° |
| H6 | C12 | C13 | H8 | 179.5° | 180.0° |
| H6 | C12 | C13 | H9 | 60.5° | 60.1° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H13 | C7 | C8 | H14 | 1.3° | 0.0° |
| H14 | C8 | C9 | H15 | 1.7° | 0.6° |
