UMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| O | C1 | doub | 1.22Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| 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 |
| C4 | C14 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| C18 | C15 | sing | 1.54Å | 1.53Å | |
| C18 | C17 | sing | 1.54Å | 1.54Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C14 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | 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° | 120.0° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.4° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| O | C1 | N | 123.3° | 120.0° |
| O | C1 | C2 | 121.3° | 120.0° |
| N | C1 | C2 | 115.4° | 120.0° |
| C1 | N | H15 | 118.9° | 120.0° |
| C1 | C2 | C3 | 119.6° | 119.6° |
| C1 | C2 | N1 | 117.1° | 119.7° |
| C3 | C2 | N1 | 123.3° | 120.7° |
| C2 | C3 | C4 | 118.2° | 118.9° |
| C2 | C3 | H14 | 120.9° | 120.6° |
| C2 | N1 | C6 | 117.7° | 122.0° |
| C3 | C4 | C14 | 124.3° | 120.9° |
| C3 | C4 | C5 | 118.5° | 118.2° |
| C4 | C3 | H14 | 120.9° | 120.5° |
| N1 | C6 | C5 | 122.6° | 121.0° |
| N1 | C6 | C7 | 116.1° | 119.5° |
| C14 | C4 | C5 | 117.2° | 120.9° |
| C4 | C14 | N2 | 117.4° | 120.0° |
| C4 | C14 | O1 | 120.7° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.2° |
| C4 | C5 | H1 | 120.2° | 120.3° |
| C14 | N2 | C15 | 122.1° | 120.0° |
| N2 | C14 | O1 | 121.8° | 120.0° |
| C14 | N2 | H8 | 118.9° | 120.0° |
| N2 | C15 | C18 | 118.1° | 113.7° |
| N2 | C15 | C16 | 115.9° | 113.6° |
| N2 | C15 | H6 | 111.5° | 112.8° |
| C15 | N2 | H8 | 119.0° | 120.0° |
| C15 | C18 | C17 | 89.1° | 87.1° |
| C18 | C15 | C16 | 88.5° | 87.1° |
| C18 | C15 | H6 | 110.4° | 113.6° |
| C15 | C18 | H9 | 114.3° | 113.6° |
| C15 | C18 | H10 | 114.3° | 113.7° |
| C18 | C17 | O2 | 119.5° | 113.6° |
| C18 | C17 | C16 | 88.5° | 87.1° |
| C18 | C17 | H7 | 108.6° | 113.7° |
| C17 | C18 | H9 | 114.3° | 113.6° |
| C17 | C18 | H10 | 114.3° | 113.6° |
| C5 | C6 | C7 | 121.3° | 119.5° |
| C6 | C5 | H1 | 120.2° | 120.5° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | H2 | 109.3° | 109.4° |
| C6 | C7 | H3 | 109.3° | 109.4° |
| C15 | C16 | C17 | 89.3° | 87.1° |
| C16 | C15 | H6 | 110.4° | 113.6° |
| C15 | C16 | H12 | 114.2° | 113.6° |
| C15 | C16 | H13 | 114.2° | 113.6° |
| C7 | C8 | C9 | 120.6° | 120.1° |
| C7 | C8 | C13 | 120.9° | 120.0° |
| C8 | C7 | H2 | 109.3° | 109.5° |
| C8 | C7 | H3 | 109.3° | 109.4° |
| O2 | C17 | C16 | 119.4° | 113.6° |
| O2 | C17 | H7 | 110.2° | 112.9° |
| C17 | O2 | H11 | 109.5° | 114.0° |
| C16 | C17 | H7 | 108.7° | 113.6° |
| C17 | C16 | H12 | 114.2° | 113.6° |
| C17 | C16 | H13 | 114.3° | 113.6° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | C13 | 118.5° | 119.9° |
| C8 | C9 | H21 | 119.6° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H4 | 119.9° | 120.0° |
| C10 | C9 | H21 | 119.6° | 120.1° |
| C8 | C13 | C12 | 120.7° | 120.0° |
| C8 | C13 | H5 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C11 | C10 | H4 | 119.9° | 120.0° |
| C10 | C11 | H20 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C13 | C12 | H19 | 119.9° | 120.0° |
| C11 | C12 | H19 | 119.9° | 120.0° |
| C12 | C11 | H20 | 120.2° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 112.9° |
| H12 | C16 | H13 | 109.5° | 112.9° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 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 | 8.9° | 0.0° |
| C | N | C1 | H15 | 180.0° | 180.0° |
| C | N | C1 | C2 | 170.6° | 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 | 179.5° | 180.0° |
| O | C1 | C2 | C3 | 9.5° | 0.0° |
| O | C1 | C2 | N1 | 169.9° | 180.0° |
| O | C1 | N | H15 | 171.1° | 180.0° |
| N | C1 | C2 | C3 | 171.0° | 180.0° |
| N | C1 | C2 | N1 | 9.5° | 0.1° |
| 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 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | N1 | C6 | 178.9° | 180.0° |
| C1 | C2 | C3 | H14 | 1.1° | 0.1° |
| C2 | C1 | N | H15 | 9.4° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C3 | C2 | N1 | C6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C14 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| N1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | C7 | 178.6° | 179.9° |
| N1 | C2 | C3 | H14 | 179.5° | 180.0° |
| C3 | C4 | C14 | C5 | 179.4° | 180.0° |
| C3 | C4 | C14 | N2 | 22.0° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C14 | O1 | 158.9° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | C7 | 178.6° | 180.0° |
| N1 | C6 | C7 | C8 | 92.6° | 55.0° |
| N1 | C6 | C5 | H1 | 179.8° | 180.0° |
| N1 | C6 | C7 | H2 | 147.3° | 65.0° |
| N1 | C6 | C7 | H3 | 27.6° | 175.0° |
| C4 | C14 | N2 | O1 | 179.0° | 179.9° |
| C4 | C14 | N2 | C15 | 178.5° | 180.0° |
| C14 | C4 | C5 | C6 | 179.3° | 180.0° |
| C14 | C4 | C5 | H1 | 0.7° | 0.0° |
| C4 | C14 | N2 | H8 | 1.5° | 0.1° |
| C14 | C4 | C3 | H14 | 0.4° | 0.0° |
| C5 | C4 | C14 | N2 | 158.6° | 179.9° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 178.8° | 180.0° |
| C5 | C4 | C14 | O1 | 20.4° | 0.1° |
| C5 | C4 | C3 | H14 | 179.8° | 180.0° |
| C14 | N2 | C15 | H8 | 180.0° | 179.9° |
| C14 | N2 | C15 | C18 | 176.7° | 107.4° |
| C14 | N2 | C15 | C16 | 80.3° | 155.1° |
| C14 | N2 | C15 | H6 | 47.2° | 23.9° |
| N2 | C15 | C18 | C16 | 118.7° | 114.5° |
| N2 | C15 | C18 | H6 | 130.0° | 130.9° |
| N2 | C15 | C18 | C17 | 135.0° | 140.0° |
| C15 | N2 | C14 | O1 | 0.5° | 0.1° |
| N2 | C15 | C16 | H6 | 128.0° | 130.8° |
| N2 | C15 | C16 | C17 | 137.0° | 140.1° |
| N2 | C15 | C18 | H9 | 18.6° | 25.4° |
| N2 | C15 | C18 | H10 | 108.7° | 105.5° |
| N2 | C15 | C16 | H12 | 106.6° | 105.4° |
| N2 | C15 | C16 | H13 | 20.6° | 25.5° |
| C15 | C18 | C17 | H9 | 116.4° | 114.5° |
| C15 | C18 | C17 | H10 | 116.4° | 114.6° |
| C18 | C15 | C16 | H6 | 111.3° | 114.6° |
| C15 | C18 | C17 | O2 | 107.0° | 89.1° |
| C15 | C18 | C17 | C16 | 16.3° | 25.4° |
| C15 | C18 | C17 | H7 | 125.5° | 140.0° |
| C18 | C15 | N2 | H8 | 3.3° | 72.5° |
| C15 | C18 | H9 | H10 | 129.7° | 131.3° |
| C18 | C15 | C16 | H12 | 132.7° | 140.0° |
| C18 | C15 | C16 | H13 | 100.1° | 89.1° |
| C18 | C17 | O2 | C16 | 106.5° | 97.5° |
| C18 | C17 | O2 | H7 | 126.8° | 131.3° |
| C18 | C17 | C16 | H7 | 109.2° | 114.6° |
| C17 | C18 | C15 | H6 | 95.0° | 89.1° |
| C17 | C18 | H9 | H10 | 129.7° | 131.2° |
| C18 | C17 | O2 | H11 | 180.0° | 82.5° |
| C18 | C17 | C16 | H12 | 132.7° | 140.0° |
| C18 | C17 | C16 | H13 | 100.1° | 89.1° |
| C5 | C6 | C7 | C8 | 86.1° | 125.0° |
| C5 | C6 | C7 | H2 | 34.0° | 115.0° |
| C5 | C6 | C7 | H3 | 153.7° | 5.0° |
| C6 | C7 | C8 | H2 | 120.1° | 120.0° |
| C6 | C7 | C8 | H3 | 120.1° | 120.0° |
| C6 | C7 | C8 | C9 | 83.9° | 90.3° |
| C6 | C7 | C8 | C13 | 94.1° | 90.0° |
| C7 | C6 | C5 | H1 | 1.2° | 0.0° |
| C6 | C7 | H2 | H3 | 119.6° | 120.0° |
| O1 | C14 | N2 | H8 | 179.5° | 180.0° |
| C15 | C16 | C17 | O2 | 107.1° | 89.1° |
| C15 | C16 | C17 | H12 | 116.4° | 114.5° |
| C15 | C16 | C17 | H13 | 116.4° | 114.6° |
| C15 | C16 | C17 | H7 | 125.5° | 140.1° |
| C16 | C15 | N2 | H8 | 99.7° | 25.0° |
| C16 | C15 | C18 | H9 | 100.1° | 89.1° |
| C16 | C15 | C18 | H10 | 132.6° | 140.0° |
| C15 | C16 | H12 | H13 | 129.6° | 131.3° |
| C7 | C8 | C9 | C13 | 178.1° | 179.8° |
| C7 | C8 | C9 | C10 | 177.6° | 179.7° |
| C7 | C8 | C13 | C12 | 177.5° | 180.0° |
| C8 | C7 | H2 | H3 | 119.7° | 120.0° |
| C7 | C8 | C13 | H5 | 2.5° | 0.0° |
| C7 | C8 | C9 | H21 | 2.4° | 0.0° |
| O2 | C17 | C16 | H7 | 127.4° | 130.8° |
| O2 | C17 | C18 | H9 | 136.6° | 156.4° |
| O2 | C17 | C18 | H10 | 9.4° | 25.5° |
| O2 | C17 | C16 | H12 | 9.3° | 25.4° |
| O2 | C17 | C16 | H13 | 136.5° | 156.3° |
| C17 | C16 | C15 | H6 | 95.0° | 89.1° |
| C16 | C17 | C18 | H9 | 100.1° | 89.1° |
| C16 | C17 | C18 | H10 | 132.7° | 140.0° |
| C16 | C17 | O2 | H11 | 73.6° | 180.0° |
| C17 | C16 | H12 | H13 | 129.6° | 131.2° |
| C8 | C9 | C10 | H21 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.0° | 0.4° |
| C9 | C8 | C13 | C12 | 0.5° | 0.3° |
| C9 | C8 | C7 | H2 | 156.0° | 149.7° |
| C9 | C8 | C7 | H3 | 36.2° | 29.7° |
| C8 | C9 | C10 | H4 | 180.0° | 179.7° |
| C9 | C8 | C13 | H5 | 179.5° | 179.7° |
| C10 | C9 | C8 | C13 | 0.5° | 0.5° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C9 | C10 | C11 | H20 | 179.6° | 180.0° |
| C8 | C13 | C12 | H5 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C8 | C7 | H2 | 26.0° | 30.0° |
| C13 | C8 | C7 | H3 | 145.8° | 150.0° |
| C8 | C13 | C12 | H19 | 179.9° | 180.0° |
| C13 | C8 | C9 | H21 | 179.5° | 179.8° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H20 | 180.0° | 179.9° |
| C10 | C11 | C12 | H19 | 179.7° | 179.9° |
| C11 | C10 | C9 | H21 | 180.0° | 179.8° |
| C13 | C12 | C11 | H19 | 180.0° | 179.9° |
| C13 | C12 | C11 | H20 | 179.7° | 179.8° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| H4 | C10 | C11 | H20 | 0.4° | 0.1° |
| H4 | C10 | C9 | H21 | 0.0° | 0.1° |
| H5 | C13 | C12 | H19 | 0.1° | 0.0° |
| H6 | C15 | N2 | H8 | 132.8° | 156.2° |
| H6 | C15 | C18 | H9 | 148.6° | 156.3° |
| H6 | C15 | C18 | H10 | 21.3° | 25.4° |
| H6 | C15 | C16 | H12 | 21.4° | 25.4° |
| H6 | C15 | C16 | H13 | 148.6° | 156.3° |
| H7 | C17 | C18 | H9 | 9.1° | 25.5° |
| H7 | C17 | C18 | H10 | 118.1° | 105.4° |
| H7 | C17 | O2 | H11 | 53.2° | 48.8° |
| H7 | C17 | C16 | H12 | 118.1° | 105.4° |
| H7 | C17 | C16 | H13 | 9.1° | 25.5° |
| 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° |
| H19 | C12 | C11 | H20 | 0.3° | 0.2° |
