WDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.46Å | |
| C1 | N | sing | 1.46Å | 1.39Å | |
| N | C2 | sing | 1.35Å | 1.38Å | |
| O | C2 | doub | 1.21Å | 0.92Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.40Å | |
| N1 | C4 | sing | 1.46Å | 1.32Å | |
| N1 | C6 | sing | 1.39Å | 1.31Å | |
| N3 | C6 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.30Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.20Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.29Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 106.3° | 109.5° |
| C | C1 | H3 | 110.2° | 109.5° |
| C | C1 | H4 | 110.3° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | N | C2 | 124.6° | 120.0° |
| N | C1 | H3 | 110.3° | 109.5° |
| N | C1 | H4 | 110.3° | 109.4° |
| C1 | N | H12 | 117.7° | 120.0° |
| N | C2 | O | 118.0° | 120.0° |
| N | C2 | C3 | 124.4° | 120.0° |
| C2 | N | H12 | 117.7° | 120.0° |
| O | C2 | C3 | 117.5° | 120.0° |
| C2 | C3 | N1 | 116.8° | 109.4° |
| C2 | C3 | H10 | 107.6° | 109.5° |
| C2 | C3 | H11 | 107.6° | 109.5° |
| C3 | N1 | C4 | 108.0° | 120.0° |
| C3 | N1 | C6 | 120.3° | 120.0° |
| N1 | C3 | H10 | 107.6° | 109.4° |
| N1 | C3 | H11 | 107.6° | 109.4° |
| C4 | N1 | C6 | 108.5° | 120.0° |
| N1 | C4 | C5 | 112.0° | 109.5° |
| N1 | C4 | H8 | 108.9° | 109.4° |
| N1 | C4 | H9 | 108.8° | 109.5° |
| N1 | C6 | N3 | 116.6° | 120.5° |
| N1 | C6 | C7 | 122.7° | 120.6° |
| C6 | N3 | C9 | 117.8° | 120.7° |
| N3 | C6 | C7 | 120.6° | 118.9° |
| N3 | C9 | C10 | 120.1° | 119.1° |
| N3 | C9 | N2 | 126.6° | 121.9° |
| C10 | C9 | N2 | 113.3° | 119.0° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C9 | C10 | H17 | 109.5° | 109.4° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C5 | H6 | 109.5° | 109.4° |
| C4 | C5 | H7 | 109.5° | 109.4° |
| C5 | C4 | H8 | 108.9° | 109.5° |
| C5 | C4 | H9 | 108.9° | 109.5° |
| C6 | C7 | C8 | 111.4° | 118.4° |
| C6 | C7 | H1 | 124.3° | 120.9° |
| C9 | N2 | C8 | 118.3° | 121.0° |
| C7 | C8 | N2 | 125.2° | 119.1° |
| C8 | C7 | H1 | 124.3° | 120.8° |
| C7 | C8 | H2 | 117.4° | 120.4° |
| N2 | C8 | H2 | 117.4° | 120.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.6° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H3 | 119.5° | 120.1° |
| C | C1 | N | H4 | 119.5° | 120.0° |
| C | C1 | N | C2 | 93.5° | 180.0° |
| C | C1 | H3 | H4 | 121.5° | 120.0° |
| C | C1 | N | H12 | 86.5° | 0.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 119.9° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | N | C2 | H12 | 180.0° | 180.0° |
| C1 | N | C2 | O | 3.6° | 0.0° |
| C1 | N | C2 | C3 | 179.1° | 179.9° |
| N | C1 | H3 | H4 | 121.5° | 120.0° |
| N | C1 | C | H13 | 180.0° | 180.0° |
| N | C1 | C | H14 | 60.0° | 60.0° |
| N | C1 | C | H15 | 60.0° | 60.0° |
| N | C2 | O | C3 | 175.8° | 180.0° |
| N | C2 | C3 | N1 | 136.8° | 180.0° |
| C2 | N | C1 | H3 | 26.0° | 60.0° |
| C2 | N | C1 | H4 | 147.0° | 60.0° |
| N | C2 | C3 | H10 | 102.2° | 60.0° |
| N | C2 | C3 | H11 | 15.7° | 60.0° |
| O | C2 | C3 | N1 | 47.7° | 0.0° |
| O | C2 | C3 | H10 | 73.4° | 120.0° |
| O | C2 | C3 | H11 | 168.7° | 120.0° |
| O | C2 | N | H12 | 176.4° | 180.0° |
| C2 | C3 | N1 | H10 | 121.1° | 120.0° |
| C2 | C3 | N1 | H11 | 121.1° | 120.0° |
| C2 | C3 | N1 | C4 | 164.2° | 90.0° |
| C2 | C3 | N1 | C6 | 70.6° | 89.7° |
| C2 | C3 | H10 | H11 | 116.7° | 120.1° |
| C3 | C2 | N | H12 | 0.9° | 0.0° |
| C3 | N1 | C4 | C6 | 131.9° | 179.8° |
| C3 | N1 | C6 | N3 | 1.0° | 5.3° |
| C3 | N1 | C4 | C5 | 141.0° | 89.7° |
| C3 | N1 | C6 | C7 | 178.4° | 175.3° |
| C3 | N1 | C4 | H8 | 20.6° | 30.3° |
| C3 | N1 | C4 | H9 | 98.7° | 150.3° |
| N1 | C3 | H10 | H11 | 116.6° | 120.0° |
| C4 | N1 | C6 | N3 | 124.0° | 174.5° |
| N1 | C4 | C5 | H8 | 120.4° | 120.0° |
| N1 | C4 | C5 | H9 | 120.3° | 120.0° |
| C4 | N1 | C6 | C7 | 53.4° | 4.9° |
| N1 | C4 | C5 | H5 | 180.0° | 180.0° |
| N1 | C4 | C5 | H6 | 60.0° | 60.0° |
| N1 | C4 | C5 | H7 | 60.0° | 60.0° |
| N1 | C4 | H8 | H9 | 118.8° | 120.0° |
| C4 | N1 | C3 | H10 | 43.1° | 150.0° |
| C4 | N1 | C3 | H11 | 74.7° | 30.0° |
| N1 | C6 | N3 | C7 | 177.4° | 179.4° |
| N1 | C6 | N3 | C9 | 176.3° | 180.0° |
| C6 | N1 | C4 | C5 | 87.1° | 90.1° |
| N1 | C6 | C7 | C8 | 173.6° | 179.9° |
| N1 | C6 | C7 | H1 | 6.3° | 0.3° |
| C6 | N1 | C4 | H8 | 152.5° | 150.0° |
| C6 | N1 | C4 | H9 | 33.3° | 30.0° |
| C6 | N1 | C3 | H10 | 168.3° | 30.2° |
| C6 | N1 | C3 | H11 | 50.5° | 150.2° |
| C6 | N3 | C9 | C10 | 173.7° | 179.7° |
| C6 | N3 | C9 | N2 | 2.4° | 0.3° |
| N3 | C6 | C7 | C8 | 3.6° | 0.5° |
| N3 | C6 | C7 | H1 | 176.4° | 179.8° |
| N3 | C9 | C10 | N2 | 176.6° | 180.0° |
| C9 | N3 | C6 | C7 | 1.1° | 0.5° |
| N3 | C9 | N2 | C8 | 2.7° | 0.0° |
| N3 | C9 | C10 | H16 | 0.0° | 89.9° |
| N3 | C9 | C10 | H17 | 120.0° | 30.0° |
| N3 | C9 | C10 | H18 | 120.0° | 150.0° |
| C10 | C9 | N2 | C8 | 173.6° | 180.0° |
| C9 | C10 | H16 | H17 | 120.0° | 120.0° |
| C9 | C10 | H16 | H18 | 120.0° | 120.1° |
| C9 | C10 | H17 | H18 | 120.0° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 119.9° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 119.9° |
| C5 | C4 | H8 | H9 | 118.9° | 120.0° |
| C6 | C7 | C8 | H1 | 180.0° | 179.7° |
| C6 | C7 | C8 | N2 | 3.5° | 0.2° |
| C6 | C7 | C8 | H2 | 176.5° | 179.7° |
| C9 | N2 | C8 | C7 | 0.6° | 0.0° |
| C9 | N2 | C8 | H2 | 179.4° | 180.0° |
| N2 | C9 | C10 | H16 | 176.5° | 90.0° |
| N2 | C9 | C10 | H17 | 56.5° | 150.0° |
| N2 | C9 | C10 | H18 | 63.4° | 30.0° |
| C7 | C8 | N2 | H2 | 180.0° | 180.0° |
| N2 | C8 | C7 | H1 | 176.5° | 180.0° |
| H1 | C7 | C8 | H2 | 3.5° | 0.0° |
| H3 | C1 | N | H12 | 154.0° | 120.0° |
| H3 | C1 | C | H13 | 60.5° | 60.0° |
| H3 | C1 | C | H14 | 59.5° | 180.0° |
| H3 | C1 | C | H15 | 179.5° | 60.0° |
| H4 | C1 | N | H12 | 33.0° | 120.0° |
| H4 | C1 | C | H13 | 60.5° | 60.0° |
| H4 | C1 | C | H14 | 179.5° | 60.0° |
| H4 | C1 | C | H15 | 59.5° | 180.0° |
| H5 | C5 | H6 | H7 | 120.0° | 120.1° |
| H5 | C5 | C4 | H8 | 59.6° | 60.1° |
| H5 | C5 | C4 | H9 | 59.7° | 60.0° |
| H6 | C5 | C4 | H8 | 179.6° | 180.0° |
| H6 | C5 | C4 | H9 | 60.4° | 60.0° |
| H7 | C5 | C4 | H8 | 60.4° | 60.0° |
| H7 | C5 | C4 | H9 | 179.7° | 180.0° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
| H16 | C10 | H17 | H18 | 120.0° | 120.0° |
