ULE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C15 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| N2 | C15 | sing | 1.35Å | 1.34Å | |
| N2 | C16 | sing | 1.46Å | 1.46Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | sing | 1.53Å | 1.48Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.3° | 120.0° |
| C | N | H15 | 118.8° | 119.9° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| O | C1 | N | 123.0° | 120.1° |
| O | C1 | C2 | 121.4° | 120.0° |
| N | C1 | C2 | 115.5° | 120.0° |
| C1 | N | H15 | 118.8° | 120.1° |
| C1 | C2 | C3 | 119.5° | 119.6° |
| C1 | C2 | N1 | 117.2° | 119.7° |
| C3 | C2 | N1 | 123.2° | 120.7° |
| C2 | C3 | C4 | 118.2° | 118.9° |
| C2 | C3 | H14 | 120.9° | 120.6° |
| C2 | N1 | C6 | 118.3° | 122.0° |
| C3 | C4 | C15 | 125.8° | 120.8° |
| C3 | C4 | C5 | 118.5° | 118.2° |
| C4 | C3 | H14 | 120.9° | 120.5° |
| N1 | C6 | C5 | 122.0° | 121.1° |
| N1 | C6 | C7 | 117.6° | 119.5° |
| C8 | C7 | C6 | 113.4° | 109.4° |
| C8 | C7 | C9 | 113.3° | 109.4° |
| C8 | C7 | H2 | 106.6° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C15 | C4 | C5 | 115.7° | 120.9° |
| C4 | C15 | N2 | 117.4° | 120.0° |
| C4 | C15 | O1 | 120.4° | 120.0° |
| C4 | C5 | C6 | 119.8° | 119.2° |
| C4 | C5 | H1 | 120.1° | 120.4° |
| C5 | C6 | C7 | 120.4° | 119.5° |
| C6 | C5 | H1 | 120.1° | 120.4° |
| C6 | C7 | C9 | 109.6° | 109.5° |
| C6 | C7 | H2 | 106.8° | 109.5° |
| C16 | C17 | C18 | 59.8° | 60.0° |
| C17 | C16 | N2 | 118.5° | 117.5° |
| C17 | C16 | C18 | 60.2° | 60.0° |
| C16 | C17 | H8 | 120.0° | 117.5° |
| C16 | C17 | H9 | 120.0° | 117.5° |
| C17 | C16 | H11 | 116.0° | 117.5° |
| C17 | C18 | C16 | 59.9° | 60.0° |
| C18 | C17 | H8 | 120.0° | 117.5° |
| C18 | C17 | H9 | 120.0° | 117.5° |
| C17 | C18 | H12 | 120.0° | 117.5° |
| C17 | C18 | H13 | 120.0° | 117.5° |
| C15 | N2 | C16 | 122.2° | 120.0° |
| N2 | C15 | O1 | 122.2° | 120.0° |
| C15 | N2 | H10 | 118.9° | 120.0° |
| N2 | C16 | C18 | 118.2° | 117.5° |
| C16 | N2 | H10 | 118.9° | 120.0° |
| N2 | C16 | H11 | 116.3° | 115.5° |
| C18 | C16 | H11 | 116.0° | 117.5° |
| C16 | C18 | H12 | 120.0° | 117.5° |
| C16 | C18 | H13 | 120.0° | 117.5° |
| C7 | C9 | C14 | 120.9° | 120.0° |
| C7 | C9 | C10 | 120.6° | 120.0° |
| C9 | C7 | H2 | 106.6° | 109.5° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C14 | C9 | C10 | 118.5° | 120.0° |
| C9 | C14 | H19 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H7 | 119.9° | 120.0° |
| C13 | C14 | H19 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C9 | C10 | H6 | 119.7° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H7 | 119.9° | 120.0° |
| C13 | C12 | H20 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H6 | 119.6° | 120.1° |
| C10 | C11 | H21 | 119.9° | 120.0° |
| C11 | C12 | H20 | 120.1° | 120.0° |
| C12 | C11 | H21 | 119.9° | 120.0° |
| H3 | C8 | H4 | 109.4° | 109.4° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 115.6° |
| H12 | C18 | H13 | 109.5° | 115.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | O | 4.5° | 0.0° |
| C | N | C1 | H15 | 180.0° | 179.9° |
| C | N | C1 | C2 | 174.3° | 180.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| O | C1 | N | C2 | 178.8° | 180.0° |
| O | C1 | C2 | C3 | 8.7° | 0.1° |
| O | C1 | C2 | N1 | 169.0° | 180.0° |
| O | C1 | N | H15 | 175.5° | 179.9° |
| N | C1 | C2 | C3 | 172.5° | 180.0° |
| N | C1 | C2 | N1 | 9.8° | 0.0° |
| C1 | N | C | H16 | 180.0° | 60.0° |
| C1 | N | C | H17 | 60.0° | 60.0° |
| C1 | N | C | H18 | 60.0° | 180.0° |
| C1 | C2 | C3 | N1 | 177.5° | 179.9° |
| C1 | C2 | C3 | C4 | 176.3° | 180.0° |
| C1 | C2 | N1 | C6 | 177.0° | 180.0° |
| C1 | C2 | C3 | H14 | 3.7° | 0.1° |
| C2 | C1 | N | H15 | 5.7° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C3 | C2 | N1 | C6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C15 | 177.9° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| N1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | C7 | 177.6° | 180.0° |
| N1 | C2 | C3 | H14 | 178.7° | 180.0° |
| C3 | C4 | C15 | C5 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C15 | N2 | 24.0° | 0.0° |
| C3 | C4 | C15 | O1 | 157.4° | 180.0° |
| C3 | C4 | C5 | H1 | 179.5° | 180.0° |
| N1 | C6 | C7 | C8 | 35.4° | 145.1° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | C7 | 177.4° | 179.9° |
| N1 | C6 | C7 | C9 | 92.3° | 95.0° |
| N1 | C6 | C5 | H1 | 179.8° | 180.0° |
| N1 | C6 | C7 | H2 | 152.5° | 25.1° |
| C8 | C7 | C6 | C5 | 147.1° | 35.0° |
| C8 | C7 | C6 | C9 | 127.8° | 119.9° |
| C8 | C7 | C6 | H2 | 117.1° | 120.0° |
| C8 | C7 | C9 | H2 | 116.9° | 120.1° |
| C8 | C7 | C9 | C14 | 59.5° | 59.9° |
| C8 | C7 | C9 | C10 | 122.3° | 120.1° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.1° |
| C15 | C4 | C5 | C6 | 178.6° | 180.0° |
| C4 | C15 | N2 | O1 | 178.6° | 180.0° |
| C4 | C15 | N2 | C16 | 172.7° | 180.0° |
| C15 | C4 | C5 | H1 | 1.4° | 0.0° |
| C4 | C15 | N2 | H10 | 7.3° | 0.0° |
| C15 | C4 | C3 | H14 | 2.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C5 | C4 | C15 | N2 | 155.1° | 180.0° |
| C5 | C4 | C15 | O1 | 23.5° | 0.0° |
| C5 | C4 | C3 | H14 | 178.8° | 180.0° |
| C5 | C6 | C7 | C9 | 85.2° | 84.9° |
| C5 | C6 | C7 | H2 | 30.0° | 155.0° |
| C6 | C7 | C9 | H2 | 115.3° | 120.0° |
| C6 | C7 | C9 | C14 | 68.3° | 60.0° |
| C6 | C7 | C9 | C10 | 109.9° | 120.0° |
| C7 | C6 | C5 | H1 | 2.4° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 60.0° | 60.0° |
| C6 | C7 | C8 | H5 | 60.0° | 60.0° |
| C16 | C17 | C18 | H8 | 109.4° | 107.5° |
| C16 | C17 | C18 | H9 | 109.4° | 107.4° |
| C17 | C16 | N2 | C15 | 164.0° | 155.0° |
| C17 | C16 | N2 | C18 | 69.5° | 68.6° |
| C17 | C16 | N2 | H11 | 145.4° | 145.6° |
| C17 | C16 | C18 | H11 | 106.4° | 107.5° |
| C16 | C17 | H8 | H9 | 144.8° | 145.7° |
| C17 | C16 | N2 | H10 | 16.0° | 25.1° |
| C16 | C17 | C18 | H12 | 109.4° | 107.5° |
| C16 | C17 | C18 | H13 | 109.5° | 107.5° |
| C18 | C17 | H8 | H9 | 144.8° | 145.7° |
| C17 | C18 | H12 | H13 | 144.8° | 145.6° |
| C15 | N2 | C16 | H10 | 180.0° | 180.0° |
| C15 | N2 | C16 | C18 | 126.5° | 136.4° |
| C15 | N2 | C16 | H11 | 18.6° | 9.4° |
| C16 | N2 | C15 | O1 | 8.7° | 0.0° |
| N2 | C16 | C18 | H11 | 145.1° | 145.0° |
| N2 | C16 | C17 | H8 | 1.4° | 0.0° |
| N2 | C16 | C17 | H9 | 142.6° | 145.0° |
| N2 | C16 | C18 | H12 | 1.0° | 0.0° |
| N2 | C16 | C18 | H13 | 142.1° | 145.0° |
| O1 | C15 | N2 | H10 | 171.3° | 180.0° |
| C18 | C16 | N2 | H10 | 53.5° | 43.6° |
| C16 | C18 | H12 | H13 | 144.7° | 145.7° |
| C7 | C9 | C14 | C10 | 178.2° | 180.0° |
| C7 | C9 | C14 | C13 | 178.0° | 180.0° |
| C7 | C9 | C10 | C11 | 177.8° | 180.0° |
| C9 | C7 | C8 | H3 | 54.2° | 60.1° |
| C9 | C7 | C8 | H4 | 174.2° | 180.0° |
| C9 | C7 | C8 | H5 | 65.8° | 59.9° |
| C7 | C9 | C10 | H6 | 2.1° | 0.3° |
| C7 | C9 | C14 | H19 | 2.0° | 0.1° |
| C9 | C14 | C13 | H19 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C14 | C9 | C7 | H2 | 176.4° | 180.0° |
| C14 | C9 | C10 | H6 | 179.6° | 179.7° |
| C9 | C14 | C13 | H7 | 180.0° | 179.7° |
| C13 | C14 | C9 | C10 | 0.3° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H20 | 179.8° | 179.4° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C7 | H2 | 5.4° | 0.0° |
| C10 | C9 | C14 | H19 | 179.8° | 179.9° |
| C9 | C10 | C11 | H21 | 179.7° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.6° |
| C13 | C12 | C11 | H20 | 180.0° | 180.0° |
| C12 | C13 | C14 | H19 | 179.9° | 179.8° |
| C13 | C12 | C11 | H21 | 179.9° | 179.4° |
| C10 | C11 | C12 | H21 | 180.0° | 180.0° |
| C10 | C11 | C12 | H20 | 180.0° | 179.4° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H7 | 179.8° | 180.0° |
| H2 | C7 | C8 | H3 | 62.8° | 60.0° |
| H2 | C7 | C8 | H4 | 57.2° | 60.0° |
| H2 | C7 | C8 | H5 | 177.2° | 180.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C10 | C11 | H21 | 0.3° | 0.0° |
| H7 | C13 | C14 | H19 | 0.1° | 0.4° |
| H7 | C13 | C12 | H20 | 0.2° | 0.0° |
| H8 | C17 | C16 | H11 | 144.1° | 145.0° |
| H8 | C17 | C18 | H12 | 0.0° | 0.1° |
| H8 | C17 | C18 | H13 | 141.1° | 145.0° |
| H9 | C17 | C16 | H11 | 2.9° | 0.1° |
| H9 | C17 | C18 | H12 | 141.1° | 145.0° |
| H9 | C17 | C18 | H13 | 0.0° | 0.1° |
| H10 | N2 | C16 | H11 | 161.4° | 170.7° |
| H11 | C16 | C18 | H12 | 144.1° | 145.0° |
| H11 | C16 | C18 | H13 | 3.0° | 0.0° |
| H15 | N | C | H16 | 0.0° | 120.0° |
| H15 | N | C | H17 | 120.0° | 120.0° |
| H15 | N | C | H18 | 120.0° | 0.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
| H20 | C12 | C11 | H21 | 0.0° | 0.6° |
