PME
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O5 | doub | 1.21Å | 1.26Å | |
| C4 | O6 | sing | 1.34Å | 1.25Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C18 | sing | 1.51Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | O19 | doub | 1.21Å | 1.25Å | |
| C18 | O20 | sing | 1.34Å | 1.52Å | |
| O20 | C21 | sing | 1.45Å | 1.46Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 109.9° | 106.7° |
| C2 | N1 | HN12 | 112.0° | 106.8° |
| N1 | C2 | C3 | 109.9° | 109.5° |
| N1 | C2 | C7 | 106.4° | 109.4° |
| N1 | C2 | H2 | 111.7° | 109.5° |
| HN11 | N1 | HN12 | 112.0° | 106.7° |
| C3 | C2 | C7 | 110.8° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.6° |
| C2 | C3 | C4 | 113.2° | 109.5° |
| C2 | C3 | H31 | 110.9° | 109.5° |
| C2 | C3 | H32 | 110.9° | 109.4° |
| C7 | C2 | H2 | 110.8° | 109.4° |
| C2 | C7 | O8 | 121.5° | 120.0° |
| C2 | C7 | N9 | 115.0° | 119.9° |
| C4 | C3 | H31 | 110.8° | 109.5° |
| C4 | C3 | H32 | 110.8° | 109.4° |
| C3 | C4 | O5 | 120.2° | 120.0° |
| C3 | C4 | O6 | 117.4° | 120.0° |
| H31 | C3 | H32 | 99.4° | 109.5° |
| O5 | C4 | O6 | 122.4° | 120.0° |
| C4 | O6 | HO6 | 117.4° | 120.1° |
| O8 | C7 | N9 | 123.5° | 120.1° |
| C7 | N9 | C10 | 122.5° | 120.0° |
| C7 | N9 | HN9 | 114.0° | 120.1° |
| C10 | N9 | HN9 | 123.5° | 119.9° |
| N9 | C10 | C11 | 112.1° | 109.5° |
| N9 | C10 | C18 | 108.2° | 109.5° |
| N9 | C10 | H10 | 108.6° | 109.4° |
| C11 | C10 | C18 | 109.5° | 109.5° |
| C11 | C10 | H10 | 107.3° | 109.5° |
| C10 | C11 | C12 | 113.6° | 109.4° |
| C10 | C11 | H111 | 110.7° | 109.4° |
| C10 | C11 | H112 | 110.7° | 109.5° |
| C18 | C10 | H10 | 111.2° | 109.5° |
| C10 | C18 | O19 | 118.3° | 120.0° |
| C10 | C18 | O20 | 122.4° | 120.0° |
| C12 | C11 | H111 | 110.7° | 109.4° |
| C12 | C11 | H112 | 110.7° | 109.5° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | C17 | 121.0° | 120.0° |
| H111 | C11 | H112 | 99.6° | 109.5° |
| C13 | C12 | C17 | 118.5° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H13 | 119.0° | 120.0° |
| C12 | C17 | C16 | 121.6° | 120.0° |
| C12 | C17 | H17 | 119.5° | 119.9° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H15 | 120.7° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | H17 | 118.9° | 120.0° |
| O19 | C18 | O20 | 119.3° | 120.0° |
| C18 | O20 | C21 | 106.1° | 120.0° |
| O20 | C21 | H211 | 106.0° | 109.4° |
| O20 | C21 | H212 | 113.4° | 109.5° |
| O20 | C21 | H213 | 113.4° | 109.5° |
| H211 | C21 | H212 | 113.5° | 109.5° |
| H211 | C21 | H213 | 113.5° | 109.4° |
| H212 | C21 | H213 | 97.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 125.3° | 113.8° |
| N1 | C2 | C3 | C7 | 117.3° | 119.9° |
| N1 | C2 | C3 | H2 | 121.6° | 120.0° |
| N1 | C2 | C7 | H2 | 121.6° | 120.0° |
| N1 | C2 | C3 | C4 | 140.3° | 60.0° |
| N1 | C2 | C3 | H31 | 15.1° | 60.0° |
| N1 | C2 | C3 | H32 | 94.4° | 180.0° |
| N1 | C2 | C7 | O8 | 107.0° | 30.0° |
| N1 | C2 | C7 | N9 | 73.9° | 150.0° |
| HN11 | N1 | C2 | C3 | 180.0° | 53.8° |
| HN11 | N1 | C2 | C7 | 60.0° | 173.8° |
| HN11 | N1 | C2 | H2 | 61.0° | 66.3° |
| HN12 | N1 | C2 | C3 | 54.7° | 60.0° |
| HN12 | N1 | C2 | C7 | 174.8° | 60.0° |
| HN12 | N1 | C2 | H2 | 64.2° | 179.9° |
| C3 | C2 | C7 | H2 | 119.0° | 120.1° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 116.7° | 120.0° |
| C2 | C3 | C4 | O5 | 27.2° | 0.0° |
| C2 | C3 | C4 | O6 | 153.2° | 180.0° |
| C3 | C2 | C7 | O8 | 12.5° | 90.0° |
| C3 | C2 | C7 | N9 | 166.7° | 90.1° |
| C7 | C2 | C3 | C4 | 102.4° | 180.0° |
| C7 | C2 | C3 | H31 | 132.4° | 60.0° |
| C7 | C2 | C3 | H32 | 22.9° | 60.1° |
| C2 | C7 | O8 | N9 | 179.1° | 179.9° |
| C2 | C7 | N9 | C10 | 177.6° | 180.0° |
| C2 | C7 | N9 | HN9 | 2.4° | 0.1° |
| H2 | C2 | C3 | C4 | 18.7° | 60.0° |
| H2 | C2 | C3 | H31 | 106.6° | 180.0° |
| H2 | C2 | C3 | H32 | 144.0° | 59.9° |
| H2 | C2 | C7 | O8 | 131.5° | 149.9° |
| H2 | C2 | C7 | N9 | 47.7° | 30.0° |
| C4 | C3 | H31 | H32 | 116.7° | 120.0° |
| C3 | C4 | O5 | O6 | 179.5° | 180.0° |
| C3 | C4 | O6 | HO6 | 180.0° | 180.0° |
| H31 | C3 | C4 | O5 | 98.0° | 120.0° |
| H31 | C3 | C4 | O6 | 81.5° | 60.0° |
| H32 | C3 | C4 | O5 | 152.5° | 120.0° |
| H32 | C3 | C4 | O6 | 27.9° | 60.0° |
| O5 | C4 | O6 | HO6 | 0.5° | 0.0° |
| O8 | C7 | N9 | C10 | 3.3° | 0.1° |
| O8 | C7 | N9 | HN9 | 176.7° | 180.0° |
| C7 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C7 | N9 | C10 | C11 | 59.6° | 150.0° |
| C7 | N9 | C10 | C18 | 61.3° | 89.9° |
| C7 | N9 | C10 | H10 | 177.9° | 30.0° |
| N9 | C10 | C11 | C18 | 120.1° | 120.0° |
| N9 | C10 | C11 | H10 | 119.1° | 120.0° |
| N9 | C10 | C18 | H10 | 119.2° | 119.9° |
| N9 | C10 | C11 | C12 | 172.1° | 60.0° |
| N9 | C10 | C11 | H111 | 62.6° | 60.0° |
| N9 | C10 | C11 | H112 | 46.8° | 180.0° |
| N9 | C10 | C18 | O19 | 92.7° | 150.0° |
| N9 | C10 | C18 | O20 | 88.4° | 30.0° |
| HN9 | N9 | C10 | C11 | 120.4° | 30.0° |
| HN9 | N9 | C10 | C18 | 118.7° | 90.0° |
| HN9 | N9 | C10 | H10 | 2.1° | 150.0° |
| C11 | C10 | C18 | H10 | 118.4° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 119.9° |
| C10 | C11 | C12 | H112 | 125.3° | 120.1° |
| C10 | C11 | H111 | H112 | 116.5° | 120.1° |
| C10 | C11 | C12 | C13 | 165.7° | 90.0° |
| C10 | C11 | C12 | C17 | 13.5° | 90.4° |
| C11 | C10 | C18 | O19 | 144.9° | 90.0° |
| C11 | C10 | C18 | O20 | 34.1° | 90.0° |
| C18 | C10 | C11 | C12 | 52.0° | 180.0° |
| C18 | C10 | C11 | H111 | 177.3° | 60.1° |
| C18 | C10 | C11 | H112 | 73.3° | 60.0° |
| C10 | C18 | O19 | O20 | 179.0° | 180.0° |
| C10 | C18 | O20 | C21 | 133.9° | 180.0° |
| H10 | C10 | C11 | C12 | 68.8° | 60.0° |
| H10 | C10 | C11 | H111 | 56.5° | 179.9° |
| H10 | C10 | C11 | H112 | 165.9° | 60.0° |
| H10 | C10 | C18 | O19 | 26.5° | 30.0° |
| H10 | C10 | C18 | O20 | 152.5° | 150.0° |
| C12 | C11 | H111 | H112 | 116.6° | 120.0° |
| C11 | C12 | C13 | C17 | 179.2° | 179.6° |
| C11 | C12 | C13 | C14 | 178.9° | 180.0° |
| C11 | C12 | C13 | H13 | 1.0° | 0.1° |
| C11 | C12 | C17 | C16 | 178.9° | 179.8° |
| C11 | C12 | C17 | H17 | 1.1° | 0.3° |
| H111 | C11 | C12 | C13 | 69.0° | 29.9° |
| H111 | C11 | C12 | C17 | 111.8° | 149.7° |
| H112 | C11 | C12 | C13 | 40.5° | 150.0° |
| H112 | C11 | C12 | C17 | 138.8° | 29.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C17 | C16 | 0.4° | 0.6° |
| C13 | C12 | C17 | H17 | 179.6° | 179.9° |
| C17 | C12 | C13 | C14 | 0.3° | 0.4° |
| C17 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C17 | C16 | C15 | 0.2° | 0.4° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C12 | C17 | C16 | H16 | 179.7° | 179.6° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| H14 | C14 | C15 | C16 | 180.0° | 179.9° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.8° | 179.9° |
| H15 | C15 | C16 | C17 | 180.0° | 179.8° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| O19 | C18 | O20 | C21 | 45.0° | 0.0° |
| C18 | O20 | C21 | H211 | 180.0° | 180.0° |
| C18 | O20 | C21 | H212 | 54.8° | 60.0° |
| C18 | O20 | C21 | H213 | 54.8° | 60.0° |
| O20 | C21 | H211 | H212 | 125.2° | 120.0° |
| O20 | C21 | H211 | H213 | 125.2° | 120.0° |
| O20 | C21 | H212 | H213 | 119.4° | 120.0° |
| H211 | C21 | H212 | H213 | 119.5° | 120.0° |
