ULH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N05 | sing | 1.46Å | 1.45Å | |
| O08 | C07 | doub | 1.22Å | 1.23Å | |
| N05 | C07 | sing | 1.35Å | 1.33Å | |
| C07 | C09 | sing | 1.47Å | 1.50Å | |
| C09 | C10 | doub | 1.39Å | 1.37Å | |
| C09 | C33 | sing | 1.46Å | 1.47Å | |
| O34 | C33 | doub | 1.22Å | 1.22Å | |
| C10 | C12 | sing | 1.41Å | 1.44Å | |
| C33 | N15 | sing | 1.35Å | 1.39Å | |
| C12 | C35 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | |
| N15 | C13 | sing | 1.34Å | 1.38Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| N37 | C35 | sing | 1.35Å | 1.34Å | |
| N37 | C39 | sing | 1.47Å | 1.46Å | |
| C41 | C39 | sing | 1.53Å | 1.47Å | |
| C41 | C44 | sing | 1.53Å | 1.48Å | |
| C35 | O36 | doub | 1.22Å | 1.23Å | |
| C39 | C44 | sing | 1.53Å | 1.47Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | 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 | |
| N05 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | 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 | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| N37 | H16 | sing | 0.97Å | 1.00Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C41 | H19 | sing | 1.09Å | 1.10Å | |
| C44 | H20 | sing | 1.09Å | 1.10Å | |
| C44 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N05 | C07 | 121.9° | 120.0° |
| N05 | C01 | H3 | 109.5° | 109.4° |
| N05 | C01 | H4 | 109.5° | 109.6° |
| N05 | C01 | H5 | 109.5° | 109.5° |
| C01 | N05 | H6 | 119.1° | 120.0° |
| O08 | C07 | N05 | 121.8° | 120.0° |
| O08 | C07 | C09 | 120.2° | 120.0° |
| N05 | C07 | C09 | 117.8° | 120.0° |
| C07 | N05 | H6 | 119.0° | 119.9° |
| C07 | C09 | C10 | 119.8° | 120.8° |
| C07 | C09 | C33 | 120.6° | 120.7° |
| C10 | C09 | C33 | 119.6° | 118.5° |
| C09 | C10 | C12 | 121.6° | 118.7° |
| C09 | C10 | H1 | 119.2° | 120.7° |
| C09 | C33 | O34 | 124.8° | 120.1° |
| C09 | C33 | N15 | 115.9° | 119.7° |
| O34 | C33 | N15 | 119.3° | 120.1° |
| C10 | C12 | C35 | 124.1° | 119.9° |
| C10 | C12 | C13 | 118.0° | 120.2° |
| C12 | C10 | H1 | 119.2° | 120.6° |
| C33 | N15 | C13 | 123.0° | 121.3° |
| C33 | N15 | C16 | 118.7° | 119.3° |
| C35 | C12 | C13 | 117.9° | 119.9° |
| C12 | C35 | N37 | 118.1° | 120.0° |
| C12 | C35 | O36 | 120.4° | 120.0° |
| C12 | C13 | N15 | 121.8° | 121.6° |
| C12 | C13 | H2 | 119.1° | 119.2° |
| C13 | N15 | C16 | 118.1° | 119.4° |
| N15 | C13 | H2 | 119.1° | 119.2° |
| N15 | C16 | C18 | 111.2° | 109.4° |
| N15 | C16 | C22 | 109.4° | 109.4° |
| N15 | C16 | H7 | 106.9° | 109.5° |
| C35 | N37 | C39 | 121.7° | 120.0° |
| N37 | C35 | O36 | 121.5° | 120.0° |
| C35 | N37 | H16 | 119.2° | 120.0° |
| N37 | C39 | C41 | 118.6° | 117.5° |
| N37 | C39 | C44 | 118.3° | 117.5° |
| C39 | N37 | H16 | 119.1° | 120.0° |
| N37 | C39 | H17 | 116.2° | 115.5° |
| C39 | C41 | C44 | 59.9° | 60.0° |
| C41 | C39 | C44 | 60.3° | 60.0° |
| C41 | C39 | H17 | 116.0° | 117.5° |
| C39 | C41 | H18 | 120.0° | 117.5° |
| C39 | C41 | H19 | 120.0° | 117.5° |
| C41 | C44 | C39 | 59.8° | 60.0° |
| C44 | C41 | H18 | 120.0° | 117.5° |
| C44 | C41 | H19 | 120.0° | 117.5° |
| C41 | C44 | H20 | 120.1° | 117.5° |
| C41 | C44 | H21 | 120.0° | 117.5° |
| C44 | C39 | H17 | 115.9° | 117.5° |
| C39 | C44 | H20 | 120.1° | 117.5° |
| C39 | C44 | H21 | 120.0° | 117.5° |
| C18 | C16 | C22 | 116.1° | 109.5° |
| C18 | C16 | H7 | 106.3° | 109.4° |
| C16 | C18 | H8 | 109.5° | 109.5° |
| C16 | C18 | H9 | 109.5° | 109.5° |
| C16 | C18 | H10 | 109.5° | 109.4° |
| C16 | C22 | C23 | 119.4° | 120.0° |
| C16 | C22 | C31 | 122.2° | 120.0° |
| C22 | C16 | H7 | 106.4° | 109.5° |
| C23 | C22 | C31 | 118.3° | 120.0° |
| C22 | C23 | C25 | 120.8° | 120.0° |
| C22 | C23 | H11 | 119.6° | 120.0° |
| C22 | C31 | C29 | 120.7° | 120.0° |
| C22 | C31 | H15 | 119.6° | 120.0° |
| C23 | C25 | C27 | 120.2° | 120.0° |
| C25 | C23 | H11 | 119.6° | 120.0° |
| C23 | C25 | H12 | 119.9° | 120.0° |
| C31 | C29 | C27 | 120.2° | 120.0° |
| C31 | C29 | H14 | 119.9° | 120.0° |
| C29 | C31 | H15 | 119.6° | 120.0° |
| C25 | C27 | C29 | 119.6° | 120.0° |
| C27 | C25 | H12 | 119.9° | 120.0° |
| C25 | C27 | H13 | 120.2° | 120.1° |
| C29 | C27 | H13 | 120.2° | 120.0° |
| C27 | C29 | H14 | 119.9° | 120.0° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.4° | 109.4° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H18 | C41 | H19 | 109.5° | 115.5° |
| H20 | C44 | H21 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N05 | C07 | O08 | 3.4° | 5.5° |
| C01 | N05 | C07 | H6 | 180.0° | 179.9° |
| C01 | N05 | C07 | C09 | 178.1° | 174.5° |
| N05 | C01 | H3 | H4 | 120.0° | 120.1° |
| N05 | C01 | H3 | H5 | 120.0° | 120.0° |
| N05 | C01 | H4 | H5 | 120.0° | 120.1° |
| O08 | C07 | N05 | C09 | 174.7° | 180.0° |
| O08 | C07 | C09 | C10 | 5.1° | 5.7° |
| O08 | C07 | C09 | C33 | 172.4° | 174.2° |
| O08 | C07 | N05 | H6 | 176.6° | 174.6° |
| N05 | C07 | C09 | C10 | 179.8° | 174.2° |
| N05 | C07 | C09 | C33 | 2.4° | 5.8° |
| C07 | N05 | C01 | H3 | 180.0° | 60.1° |
| C07 | N05 | C01 | H4 | 60.0° | 59.9° |
| C07 | N05 | C01 | H5 | 60.0° | 180.0° |
| C07 | C09 | C10 | C33 | 177.5° | 179.9° |
| C07 | C09 | C33 | O34 | 3.2° | 0.1° |
| C07 | C09 | C10 | C12 | 178.0° | 180.0° |
| C07 | C09 | C33 | N15 | 179.3° | 180.0° |
| C07 | C09 | C10 | H1 | 1.9° | 0.2° |
| C09 | C07 | N05 | H6 | 1.9° | 5.4° |
| C10 | C09 | C33 | O34 | 179.3° | 180.0° |
| C09 | C10 | C12 | H1 | 180.0° | 179.8° |
| C10 | C09 | C33 | N15 | 1.8° | 0.0° |
| C09 | C10 | C12 | C35 | 179.2° | 179.7° |
| C09 | C10 | C12 | C13 | 0.0° | 0.2° |
| C09 | C33 | O34 | N15 | 177.5° | 180.0° |
| C33 | C09 | C10 | C12 | 0.5° | 0.1° |
| C09 | C33 | N15 | C13 | 2.7° | 0.3° |
| C09 | C33 | N15 | C16 | 177.6° | 179.8° |
| C33 | C09 | C10 | H1 | 179.4° | 179.7° |
| O34 | C33 | N15 | C13 | 179.6° | 179.7° |
| O34 | C33 | N15 | C16 | 4.8° | 0.3° |
| C10 | C12 | C35 | C13 | 179.2° | 179.9° |
| C10 | C12 | C13 | N15 | 0.9° | 0.5° |
| C10 | C12 | C35 | N37 | 20.7° | 0.1° |
| C10 | C12 | C35 | O36 | 159.9° | 180.0° |
| C10 | C12 | C13 | H2 | 179.1° | 179.9° |
| C33 | N15 | C13 | C12 | 2.3° | 0.5° |
| C33 | N15 | C13 | C16 | 174.9° | 180.0° |
| C33 | N15 | C16 | C18 | 120.8° | 124.9° |
| C33 | N15 | C16 | C22 | 109.6° | 115.2° |
| C33 | N15 | C13 | H2 | 177.7° | 180.0° |
| C33 | N15 | C16 | H7 | 5.2° | 4.9° |
| C35 | C12 | C13 | N15 | 178.4° | 179.4° |
| C12 | C35 | N37 | O36 | 179.4° | 180.0° |
| C12 | C35 | N37 | C39 | 180.0° | 180.0° |
| C35 | C12 | C10 | H1 | 0.8° | 0.1° |
| C35 | C12 | C13 | H2 | 1.6° | 0.0° |
| C12 | C35 | N37 | H16 | 0.0° | 0.0° |
| C12 | C13 | N15 | H2 | 180.0° | 179.5° |
| C12 | C13 | N15 | C16 | 177.2° | 179.5° |
| C13 | C12 | C35 | N37 | 160.1° | 180.0° |
| C13 | C12 | C35 | O36 | 19.3° | 0.1° |
| C13 | C12 | C10 | H1 | 179.9° | 180.0° |
| C13 | N15 | C16 | C18 | 64.1° | 55.1° |
| C13 | N15 | C16 | C22 | 65.5° | 64.9° |
| C13 | N15 | C16 | H7 | 179.7° | 175.0° |
| N15 | C16 | C18 | C22 | 126.0° | 119.9° |
| N15 | C16 | C18 | H7 | 116.0° | 120.0° |
| N15 | C16 | C22 | H7 | 115.1° | 120.1° |
| N15 | C16 | C22 | C23 | 78.2° | 140.1° |
| N15 | C16 | C22 | C31 | 98.8° | 40.1° |
| C16 | N15 | C13 | H2 | 2.8° | 0.0° |
| N15 | C16 | C18 | H8 | 180.0° | 60.0° |
| N15 | C16 | C18 | H9 | 60.0° | 60.0° |
| N15 | C16 | C18 | H10 | 60.0° | 179.9° |
| C35 | N37 | C39 | H16 | 180.0° | 179.9° |
| C35 | N37 | C39 | C41 | 179.2° | 136.4° |
| C35 | N37 | C39 | C44 | 109.5° | 155.0° |
| C35 | N37 | C39 | H17 | 35.3° | 9.3° |
| N37 | C39 | C41 | C44 | 108.1° | 107.5° |
| N37 | C39 | C41 | H17 | 145.6° | 145.0° |
| C39 | N37 | C35 | O36 | 0.6° | 0.0° |
| N37 | C39 | C44 | H17 | 144.9° | 145.0° |
| N37 | C39 | C41 | H18 | 1.4° | 0.0° |
| N37 | C39 | C41 | H19 | 142.5° | 145.0° |
| N37 | C39 | C44 | H20 | 0.8° | 145.0° |
| N37 | C39 | C44 | H21 | 141.9° | 0.0° |
| C39 | C41 | C44 | H18 | 109.4° | 107.5° |
| C39 | C41 | C44 | H19 | 109.4° | 107.5° |
| C41 | C39 | C44 | H17 | 106.5° | 107.5° |
| C41 | C39 | N37 | H16 | 0.8° | 43.6° |
| C39 | C41 | H18 | H19 | 144.8° | 145.7° |
| C39 | C41 | C44 | H20 | 109.4° | 107.5° |
| C39 | C41 | C44 | H21 | 109.4° | 107.4° |
| C44 | C41 | H18 | H19 | 144.8° | 145.7° |
| C41 | C44 | H20 | H21 | 144.9° | 145.8° |
| O36 | C35 | N37 | H16 | 179.4° | 180.0° |
| C44 | C39 | N37 | H16 | 70.5° | 25.1° |
| C39 | C44 | H20 | H21 | 144.8° | 145.6° |
| C18 | C16 | C22 | H7 | 118.0° | 120.0° |
| C18 | C16 | C22 | C23 | 155.0° | 20.2° |
| C18 | C16 | C22 | C31 | 28.1° | 160.1° |
| C16 | C18 | H8 | H9 | 120.0° | 120.0° |
| C16 | C18 | H8 | H10 | 120.0° | 119.9° |
| C16 | C18 | H9 | H10 | 120.0° | 120.0° |
| C16 | C22 | C23 | C31 | 177.1° | 179.7° |
| C16 | C22 | C23 | C25 | 179.0° | 179.7° |
| C16 | C22 | C31 | C29 | 178.9° | 179.6° |
| C22 | C16 | C18 | H8 | 54.0° | 60.0° |
| C22 | C16 | C18 | H9 | 66.0° | 180.0° |
| C22 | C16 | C18 | H10 | 174.0° | 60.0° |
| C16 | C22 | C23 | H11 | 1.1° | 0.3° |
| C16 | C22 | C31 | H15 | 1.1° | 0.3° |
| C22 | C23 | C25 | H11 | 180.0° | 180.0° |
| C23 | C22 | C31 | C29 | 1.9° | 0.1° |
| C22 | C23 | C25 | C27 | 0.9° | 0.0° |
| C23 | C22 | C16 | H7 | 36.9° | 99.8° |
| C22 | C23 | C25 | H12 | 179.1° | 179.9° |
| C23 | C22 | C31 | H15 | 178.1° | 180.0° |
| C31 | C22 | C23 | C25 | 1.9° | 0.0° |
| C22 | C31 | C29 | H15 | 180.0° | 179.9° |
| C22 | C31 | C29 | C27 | 1.0° | 0.1° |
| C31 | C22 | C16 | H7 | 146.1° | 79.9° |
| C31 | C22 | C23 | H11 | 178.1° | 180.0° |
| C22 | C31 | C29 | H14 | 179.0° | 180.0° |
| C23 | C25 | C27 | H12 | 180.0° | 179.9° |
| C23 | C25 | C27 | C29 | 0.1° | 0.0° |
| C23 | C25 | C27 | H13 | 179.9° | 179.9° |
| C31 | C29 | C27 | C25 | 0.1° | 0.1° |
| C31 | C29 | C27 | H14 | 180.0° | 179.8° |
| C31 | C29 | C27 | H13 | 179.9° | 179.9° |
| C25 | C27 | C29 | H13 | 180.0° | 180.0° |
| C27 | C25 | C23 | H11 | 179.1° | 180.0° |
| C25 | C27 | C29 | H14 | 179.9° | 179.9° |
| C29 | C27 | C25 | H12 | 179.9° | 180.0° |
| C27 | C29 | C31 | H15 | 179.0° | 180.0° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H3 | C01 | N05 | H6 | 0.0° | 120.0° |
| H4 | C01 | N05 | H6 | 120.0° | 120.0° |
| H5 | C01 | N05 | H6 | 120.0° | 0.1° |
| H7 | C16 | C18 | H8 | 64.1° | 180.0° |
| H7 | C16 | C18 | H9 | 175.9° | 60.0° |
| H7 | C16 | C18 | H10 | 55.9° | 60.1° |
| H8 | C18 | H9 | H10 | 119.9° | 120.0° |
| H11 | C23 | C25 | H12 | 0.9° | 0.1° |
| H12 | C25 | C27 | H13 | 0.2° | 0.0° |
| H13 | C27 | C29 | H14 | 0.1° | 0.0° |
| H14 | C29 | C31 | H15 | 1.0° | 0.1° |
| H16 | N37 | C39 | H17 | 144.7° | 170.7° |
| H17 | C39 | C41 | H18 | 144.2° | 145.0° |
| H17 | C39 | C41 | H19 | 3.1° | 0.0° |
| H17 | C39 | C44 | H20 | 144.1° | 0.0° |
| H17 | C39 | C44 | H21 | 3.0° | 145.0° |
| H18 | C41 | C44 | H20 | 0.0° | 145.1° |
| H18 | C41 | C44 | H21 | 141.2° | 0.0° |
| H19 | C41 | C44 | H20 | 141.1° | 0.0° |
| H19 | C41 | C44 | H21 | 0.1° | 145.0° |
