UM5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | N38 | sing | 1.47Å | 1.46Å | |
| N38 | N43 | sing | 1.29Å | 1.35Å | Aromatic |
| N38 | C36 | sing | 1.35Å | 1.34Å | Aromatic |
| N43 | N44 | doub | 1.29Å | 1.31Å | Aromatic |
| C36 | C35 | doub | 1.37Å | 1.37Å | Aromatic |
| N44 | C35 | sing | 1.34Å | 1.37Å | Aromatic |
| C35 | C32 | sing | 1.48Å | 1.47Å | |
| C32 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C33 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.38Å | |
| O18 | C19 | sing | 1.43Å | 1.44Å | |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C05 | sing | 1.53Å | 1.49Å | |
| C12 | C10 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| N08 | C10 | sing | 1.35Å | 1.34Å | |
| N08 | C05 | sing | 1.47Å | 1.47Å | |
| C19 | C22 | sing | 1.51Å | 1.51Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | N31 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| N31 | C29 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | H15 | sing | 1.08Å | 1.08Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C39 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | N38 | N43 | 121.0° | 125.8° |
| C39 | N38 | C36 | 127.8° | 125.7° |
| N38 | C39 | H17 | 109.5° | 109.5° |
| N38 | C39 | H18 | 109.5° | 109.5° |
| N38 | C39 | H19 | 109.5° | 109.5° |
| N43 | N38 | C36 | 111.1° | 108.5° |
| N38 | N43 | N44 | 106.9° | 110.5° |
| N38 | C36 | C35 | 105.0° | 106.0° |
| N38 | C36 | H16 | 127.5° | 127.0° |
| N43 | N44 | C35 | 109.2° | 108.8° |
| C36 | C35 | N44 | 107.7° | 106.2° |
| C36 | C35 | C32 | 131.8° | 126.9° |
| C35 | C36 | H16 | 127.5° | 127.0° |
| N44 | C35 | C32 | 120.4° | 126.9° |
| C35 | C32 | C33 | 119.1° | 120.1° |
| C35 | C32 | C17 | 122.5° | 120.1° |
| C33 | C32 | C17 | 118.4° | 119.8° |
| C32 | C33 | C12 | 120.8° | 119.8° |
| C32 | C33 | H15 | 119.6° | 120.1° |
| C32 | C17 | O18 | 115.6° | 119.9° |
| C32 | C17 | C15 | 120.8° | 120.1° |
| C33 | C12 | C10 | 124.1° | 120.0° |
| C33 | C12 | C13 | 119.2° | 119.9° |
| C12 | C33 | H15 | 119.6° | 120.1° |
| C17 | O18 | C19 | 119.4° | 117.0° |
| O18 | C17 | C15 | 123.6° | 120.0° |
| O18 | C19 | C22 | 110.2° | 109.5° |
| O18 | C19 | H9 | 109.3° | 109.4° |
| O18 | C19 | H10 | 109.3° | 109.5° |
| C17 | C15 | C13 | 119.8° | 120.2° |
| C17 | C15 | H2 | 120.1° | 119.8° |
| C01 | C05 | N08 | 112.3° | 109.5° |
| C05 | C01 | H3 | 109.5° | 109.4° |
| C05 | C01 | H4 | 109.5° | 109.5° |
| C05 | C01 | H5 | 109.5° | 109.5° |
| C01 | C05 | H6 | 108.8° | 109.5° |
| C01 | C05 | H7 | 108.7° | 109.5° |
| C10 | C12 | C13 | 116.7° | 120.1° |
| C12 | C10 | N08 | 117.9° | 120.0° |
| C12 | C10 | O11 | 120.7° | 120.0° |
| C12 | C13 | C15 | 121.0° | 120.2° |
| C12 | C13 | H1 | 119.5° | 119.9° |
| C10 | N08 | C05 | 122.1° | 120.0° |
| N08 | C10 | O11 | 121.5° | 120.0° |
| C10 | N08 | H8 | 119.0° | 120.0° |
| N08 | C05 | H6 | 108.8° | 109.4° |
| N08 | C05 | H7 | 108.8° | 109.4° |
| C05 | N08 | H8 | 118.9° | 120.0° |
| C19 | C22 | C23 | 122.3° | 119.6° |
| C19 | C22 | N31 | 115.1° | 119.6° |
| C22 | C19 | H9 | 109.3° | 109.5° |
| C22 | C19 | H10 | 109.3° | 109.5° |
| C15 | C13 | H1 | 119.5° | 119.9° |
| C13 | C15 | H2 | 120.1° | 119.9° |
| C23 | C22 | N31 | 122.6° | 120.8° |
| C22 | C23 | C25 | 118.6° | 119.2° |
| C22 | C23 | H11 | 120.7° | 120.5° |
| C22 | N31 | C29 | 117.5° | 121.7° |
| C23 | C25 | C27 | 119.7° | 118.4° |
| C25 | C23 | H11 | 120.7° | 120.3° |
| C23 | C25 | H12 | 120.1° | 120.8° |
| N31 | C29 | C27 | 123.6° | 120.8° |
| N31 | C29 | H14 | 118.2° | 119.6° |
| C25 | C27 | C29 | 117.9° | 119.1° |
| C27 | C25 | H12 | 120.1° | 120.8° |
| C25 | C27 | H13 | 121.1° | 120.4° |
| C29 | C27 | H13 | 121.0° | 120.4° |
| C27 | C29 | H14 | 118.1° | 119.6° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H17 | C39 | H18 | 109.4° | 109.5° |
| H17 | C39 | H19 | 109.4° | 109.4° |
| H18 | C39 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | N38 | N43 | C36 | 180.0° | 179.8° |
| C39 | N38 | N43 | N44 | 179.9° | 180.0° |
| C39 | N38 | C36 | C35 | 180.0° | 179.8° |
| C39 | N38 | C36 | H16 | 0.0° | 0.3° |
| N38 | C39 | H17 | H18 | 120.0° | 120.0° |
| N38 | C39 | H17 | H19 | 120.0° | 120.0° |
| N38 | C39 | H18 | H19 | 120.0° | 120.1° |
| N43 | N38 | C36 | C35 | 0.0° | 0.0° |
| N38 | N43 | N44 | C35 | 0.1° | 0.4° |
| N43 | N38 | C36 | H16 | 180.0° | 180.0° |
| N43 | N38 | C39 | H17 | 0.0° | 90.0° |
| N43 | N38 | C39 | H18 | 120.0° | 150.0° |
| N43 | N38 | C39 | H19 | 120.0° | 29.9° |
| C36 | N38 | N43 | N44 | 0.1° | 0.2° |
| N38 | C36 | C35 | H16 | 180.0° | 179.9° |
| N38 | C36 | C35 | N44 | 0.1° | 0.2° |
| N38 | C36 | C35 | C32 | 179.2° | 179.9° |
| C36 | N38 | C39 | H17 | 180.0° | 89.7° |
| C36 | N38 | C39 | H18 | 60.0° | 30.3° |
| C36 | N38 | C39 | H19 | 60.0° | 150.3° |
| N43 | N44 | C35 | C36 | 0.1° | 0.3° |
| N43 | N44 | C35 | C32 | 179.3° | 179.9° |
| C36 | C35 | N44 | C32 | 179.2° | 179.7° |
| C36 | C35 | C32 | C33 | 170.6° | 0.0° |
| C36 | C35 | C32 | C17 | 10.3° | 179.7° |
| N44 | C35 | C32 | C33 | 10.4° | 179.7° |
| N44 | C35 | C32 | C17 | 168.7° | 0.6° |
| N44 | C35 | C36 | H16 | 180.0° | 179.7° |
| C35 | C32 | C33 | C17 | 179.1° | 179.7° |
| C35 | C32 | C33 | C12 | 179.1° | 180.0° |
| C35 | C32 | C17 | O18 | 1.0° | 0.0° |
| C35 | C32 | C17 | C15 | 179.8° | 180.0° |
| C35 | C32 | C33 | H15 | 0.8° | 0.3° |
| C32 | C35 | C36 | H16 | 0.9° | 0.0° |
| C32 | C33 | C12 | H15 | 180.0° | 179.6° |
| C33 | C32 | C17 | O18 | 179.9° | 179.7° |
| C33 | C32 | C17 | C15 | 0.7° | 0.3° |
| C32 | C33 | C12 | C10 | 179.2° | 180.0° |
| C32 | C33 | C12 | C13 | 0.8° | 0.1° |
| C17 | C32 | C33 | C12 | 0.0° | 0.3° |
| C32 | C17 | O18 | C15 | 179.1° | 180.0° |
| C32 | C17 | O18 | C19 | 169.6° | 180.0° |
| C32 | C17 | C15 | C13 | 0.6° | 0.0° |
| C32 | C17 | C15 | H2 | 179.4° | 180.0° |
| C17 | C32 | C33 | H15 | 180.0° | 180.0° |
| C33 | C12 | C10 | C13 | 178.4° | 179.9° |
| C33 | C12 | C10 | N08 | 25.4° | 179.8° |
| C33 | C12 | C10 | O11 | 155.0° | 0.0° |
| C33 | C12 | C13 | C15 | 0.9° | 0.2° |
| C33 | C12 | C13 | H1 | 179.1° | 180.0° |
| C17 | O18 | C19 | C22 | 70.5° | 180.0° |
| O18 | C17 | C15 | C13 | 179.7° | 180.0° |
| O18 | C17 | C15 | H2 | 0.3° | 0.0° |
| C17 | O18 | C19 | H9 | 49.6° | 60.0° |
| C17 | O18 | C19 | H10 | 169.4° | 60.0° |
| C19 | O18 | C17 | C15 | 11.2° | 0.0° |
| O18 | C19 | C22 | H9 | 120.1° | 120.0° |
| O18 | C19 | C22 | H10 | 120.1° | 120.0° |
| O18 | C19 | C22 | C23 | 44.2° | 0.0° |
| O18 | C19 | C22 | N31 | 135.9° | 179.8° |
| O18 | C19 | H9 | H10 | 119.6° | 120.0° |
| C17 | C15 | C13 | C12 | 0.2° | 0.2° |
| C17 | C15 | C13 | H2 | 180.0° | 180.0° |
| C17 | C15 | C13 | H1 | 179.8° | 180.0° |
| C01 | C05 | N08 | C10 | 168.9° | 180.0° |
| C01 | C05 | N08 | H6 | 120.4° | 120.0° |
| C01 | C05 | N08 | H7 | 120.4° | 120.0° |
| C05 | C01 | H3 | H4 | 120.0° | 120.0° |
| C05 | C01 | H3 | H5 | 120.0° | 120.0° |
| C05 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C05 | H6 | H7 | 118.7° | 120.1° |
| C01 | C05 | N08 | H8 | 11.1° | 0.0° |
| C12 | C10 | N08 | O11 | 179.5° | 179.8° |
| C12 | C10 | N08 | C05 | 180.0° | 179.7° |
| C10 | C12 | C13 | C15 | 179.4° | 179.7° |
| C10 | C12 | C13 | H1 | 0.6° | 0.0° |
| C12 | C10 | N08 | H8 | 0.0° | 0.3° |
| C10 | C12 | C33 | H15 | 0.8° | 0.3° |
| C13 | C12 | C10 | N08 | 156.1° | 0.3° |
| C13 | C12 | C10 | O11 | 23.4° | 179.9° |
| C12 | C13 | C15 | H1 | 180.0° | 179.8° |
| C12 | C13 | C15 | H2 | 179.8° | 179.8° |
| C13 | C12 | C33 | H15 | 179.2° | 179.7° |
| C10 | N08 | C05 | H8 | 180.0° | 180.0° |
| C10 | N08 | C05 | H6 | 70.7° | 60.0° |
| C10 | N08 | C05 | H7 | 48.5° | 60.0° |
| C05 | N08 | C10 | O11 | 0.4° | 0.1° |
| N08 | C05 | C01 | H3 | 180.0° | 180.0° |
| N08 | C05 | C01 | H4 | 60.0° | 60.0° |
| N08 | C05 | C01 | H5 | 60.0° | 60.0° |
| N08 | C05 | H6 | H7 | 118.7° | 120.0° |
| C19 | C22 | C23 | N31 | 179.9° | 179.8° |
| C19 | C22 | C23 | C25 | 180.0° | 179.7° |
| C19 | C22 | N31 | C29 | 179.8° | 179.7° |
| C22 | C19 | H9 | H10 | 119.7° | 120.0° |
| C19 | C22 | C23 | H11 | 0.0° | 0.3° |
| O11 | C10 | N08 | H8 | 179.6° | 179.9° |
| C22 | C23 | C25 | H11 | 180.0° | 179.9° |
| C23 | C22 | N31 | C29 | 0.1° | 0.0° |
| C22 | C23 | C25 | C27 | 0.0° | 0.0° |
| C23 | C22 | C19 | H9 | 164.3° | 120.0° |
| C23 | C22 | C19 | H10 | 75.9° | 120.0° |
| C22 | C23 | C25 | H12 | 180.0° | 180.0° |
| N31 | C22 | C23 | C25 | 0.1° | 0.0° |
| C22 | N31 | C29 | C27 | 0.3° | 0.1° |
| N31 | C22 | C19 | H9 | 15.8° | 60.2° |
| N31 | C22 | C19 | H10 | 104.0° | 59.8° |
| N31 | C22 | C23 | H11 | 179.9° | 179.9° |
| C22 | N31 | C29 | H14 | 179.7° | 180.0° |
| C23 | C25 | C27 | H12 | 180.0° | 180.0° |
| C23 | C25 | C27 | C29 | 0.2° | 0.1° |
| C23 | C25 | C27 | H13 | 179.8° | 180.0° |
| N31 | C29 | C27 | C25 | 0.4° | 0.1° |
| N31 | C29 | C27 | H14 | 180.0° | 180.0° |
| N31 | C29 | C27 | H13 | 179.6° | 180.0° |
| C25 | C27 | C29 | H13 | 180.0° | 180.0° |
| C27 | C25 | C23 | H11 | 179.9° | 179.9° |
| C25 | C27 | C29 | H14 | 179.6° | 180.0° |
| C29 | C27 | C25 | H12 | 179.8° | 180.0° |
| H1 | C13 | C15 | H2 | 0.2° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C05 | H6 | 59.6° | 60.1° |
| H3 | C01 | C05 | H7 | 59.6° | 60.0° |
| H4 | C01 | C05 | H6 | 60.4° | 59.9° |
| H4 | C01 | C05 | H7 | 179.6° | 180.0° |
| H5 | C01 | C05 | H6 | 179.6° | 180.0° |
| H5 | C01 | C05 | H7 | 60.4° | 59.9° |
| H6 | C05 | N08 | H8 | 109.3° | 119.9° |
| H7 | C05 | N08 | H8 | 131.5° | 120.0° |
| H11 | C23 | C25 | H12 | 0.0° | 0.1° |
| H12 | C25 | C27 | H13 | 0.2° | 0.0° |
| H13 | C27 | C29 | H14 | 0.4° | 0.0° |
| H17 | C39 | H18 | H19 | 119.9° | 119.9° |
