UBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| O1 | C9 | doub | 1.22Å | 1.26Å | |
| C8 | C7 | sing | 1.53Å | 1.47Å | |
| C8 | N1 | sing | 1.47Å | 1.45Å | |
| C9 | N1 | sing | 1.35Å | 1.29Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.48Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| C14 | C12 | sing | 1.53Å | 1.50Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C2 | C1 | H24 | 109.5° | 109.5° |
| C1 | C2 | H25 | 108.7° | 109.5° |
| C1 | C2 | H26 | 108.7° | 109.5° |
| C2 | C3 | C4 | 116.3° | 109.5° |
| C2 | C3 | H21 | 107.7° | 109.5° |
| C3 | C2 | H25 | 108.7° | 109.4° |
| C3 | C2 | H26 | 108.7° | 109.5° |
| C2 | C3 | H30 | 107.8° | 109.5° |
| C3 | C4 | C5 | 119.0° | 109.4° |
| C3 | C4 | H1 | 107.0° | 109.5° |
| C4 | C3 | H21 | 107.8° | 109.5° |
| C3 | C4 | H29 | 107.1° | 109.4° |
| C4 | C3 | H30 | 107.7° | 109.5° |
| C4 | C5 | C6 | 114.5° | 109.5° |
| C5 | C4 | H1 | 107.0° | 109.5° |
| C4 | C5 | H4 | 108.2° | 109.5° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C5 | C4 | H29 | 107.0° | 109.5° |
| C5 | C6 | C7 | 112.9° | 109.5° |
| C6 | C5 | H4 | 108.2° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.4° |
| O1 | C9 | N1 | 121.2° | 120.0° |
| O1 | C9 | N2 | 118.3° | 120.0° |
| C7 | C8 | N1 | 111.2° | 109.4° |
| C8 | C7 | C6 | 119.3° | 109.4° |
| C8 | C7 | H10 | 106.9° | 109.4° |
| C8 | C7 | H11 | 107.0° | 109.5° |
| C7 | C8 | H12 | 109.1° | 109.5° |
| C7 | C8 | H13 | 109.0° | 109.5° |
| C8 | N1 | C9 | 123.6° | 120.0° |
| N1 | C8 | H12 | 109.0° | 109.4° |
| N1 | C8 | H13 | 109.1° | 109.5° |
| C8 | N1 | H20 | 118.2° | 120.0° |
| N1 | C9 | N2 | 120.4° | 120.0° |
| C9 | N1 | H20 | 118.2° | 120.0° |
| C9 | N2 | C15 | 118.5° | 120.6° |
| C9 | N2 | C10 | 120.5° | 120.6° |
| C7 | C6 | H6 | 108.6° | 109.5° |
| C7 | C6 | H7 | 108.6° | 109.5° |
| C6 | C7 | H10 | 107.0° | 109.5° |
| C6 | C7 | H11 | 107.0° | 109.5° |
| C14 | C15 | N2 | 113.2° | 108.8° |
| C15 | C14 | C12 | 111.5° | 109.3° |
| C15 | C14 | H2 | 109.0° | 109.5° |
| C15 | C14 | H3 | 109.0° | 109.5° |
| C14 | C15 | H27 | 108.5° | 109.6° |
| C14 | C15 | H28 | 108.5° | 109.6° |
| C15 | N2 | C10 | 117.0° | 118.7° |
| N2 | C15 | H27 | 108.5° | 109.6° |
| N2 | C15 | H28 | 108.6° | 109.6° |
| C14 | C12 | C11 | 106.2° | 109.5° |
| C14 | C12 | C13 | 112.1° | 109.5° |
| C12 | C14 | H2 | 109.0° | 109.5° |
| C12 | C14 | H3 | 108.9° | 109.5° |
| C14 | C12 | H16 | 107.1° | 109.5° |
| N2 | C10 | C11 | 112.1° | 108.7° |
| N2 | C10 | H14 | 108.8° | 109.6° |
| N2 | C10 | H15 | 108.8° | 109.7° |
| C10 | C11 | C12 | 112.7° | 109.3° |
| C10 | C11 | H8 | 108.7° | 109.5° |
| C10 | C11 | H9 | 108.6° | 109.6° |
| C11 | C10 | H14 | 108.8° | 109.6° |
| C11 | C10 | H15 | 108.8° | 109.6° |
| C11 | C12 | C13 | 117.0° | 109.5° |
| C12 | C11 | H8 | 108.7° | 109.5° |
| C12 | C11 | H9 | 108.7° | 109.5° |
| C11 | C12 | H16 | 107.1° | 109.5° |
| C13 | C12 | H16 | 107.0° | 109.4° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.4° |
| C12 | C13 | H19 | 109.5° | 109.4° |
| H1 | C4 | H29 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.6° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H17 | C13 | H19 | 109.4° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H21 | C3 | H30 | 109.5° | 109.5° |
| H22 | C1 | H23 | 109.4° | 109.4° |
| H22 | C1 | H24 | 109.5° | 109.4° |
| H23 | C1 | H24 | 109.5° | 109.5° |
| H25 | C2 | H26 | 109.5° | 109.4° |
| H27 | C15 | H28 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H25 | 120.4° | 120.0° |
| C1 | C2 | C3 | H26 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 157.7° | 180.0° |
| C1 | C2 | C3 | H21 | 81.3° | 60.0° |
| C2 | C1 | H22 | H23 | 120.0° | 120.0° |
| C2 | C1 | H22 | H24 | 120.0° | 120.0° |
| C2 | C1 | H23 | H24 | 120.0° | 120.0° |
| C1 | C2 | H25 | H26 | 118.6° | 120.1° |
| C1 | C2 | C3 | H30 | 36.7° | 60.0° |
| C2 | C3 | C4 | H21 | 121.0° | 120.0° |
| C2 | C3 | C4 | H30 | 121.0° | 120.0° |
| C2 | C3 | C4 | C5 | 176.1° | 180.0° |
| C2 | C3 | C4 | H1 | 62.6° | 60.0° |
| C2 | C3 | H21 | H30 | 116.9° | 120.0° |
| C3 | C2 | C1 | H22 | 180.0° | 60.0° |
| C3 | C2 | C1 | H23 | 60.0° | 60.0° |
| C3 | C2 | C1 | H24 | 60.0° | 180.0° |
| C3 | C2 | H25 | H26 | 118.6° | 119.9° |
| C2 | C3 | C4 | H29 | 54.7° | 60.0° |
| C3 | C4 | C5 | H1 | 121.4° | 120.0° |
| C3 | C4 | C5 | H29 | 121.4° | 120.0° |
| C3 | C4 | C5 | C6 | 172.5° | 180.0° |
| C3 | C4 | H1 | H29 | 115.7° | 120.0° |
| C3 | C4 | C5 | H4 | 66.8° | 60.0° |
| C3 | C4 | C5 | H5 | 51.8° | 60.0° |
| C4 | C3 | H21 | H30 | 116.9° | 120.0° |
| C4 | C3 | C2 | H25 | 37.2° | 59.9° |
| C4 | C3 | C2 | H26 | 81.8° | 60.0° |
| C4 | C5 | C6 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | H5 | 120.7° | 120.0° |
| C4 | C5 | C6 | C7 | 167.2° | 180.0° |
| C5 | C4 | H1 | H29 | 115.7° | 120.1° |
| C4 | C5 | H4 | H5 | 117.7° | 120.0° |
| C4 | C5 | C6 | H6 | 72.3° | 60.0° |
| C4 | C5 | C6 | H7 | 46.7° | 60.0° |
| C5 | C4 | C3 | H21 | 55.1° | 60.0° |
| C5 | C4 | C3 | H30 | 62.9° | 60.0° |
| C5 | C6 | C7 | C8 | 59.1° | 180.0° |
| C5 | C6 | C7 | H6 | 120.5° | 120.0° |
| C5 | C6 | C7 | H7 | 120.5° | 120.0° |
| C6 | C5 | C4 | H1 | 51.2° | 60.0° |
| C6 | C5 | H4 | H5 | 117.7° | 120.0° |
| C5 | C6 | H6 | H7 | 118.4° | 120.0° |
| C5 | C6 | C7 | H10 | 62.2° | 60.0° |
| C5 | C6 | C7 | H11 | 179.5° | 60.0° |
| C6 | C5 | C4 | H29 | 66.1° | 60.0° |
| O1 | C9 | N1 | C8 | 12.5° | 5.1° |
| O1 | C9 | N1 | N2 | 178.5° | 180.0° |
| O1 | C9 | N2 | C15 | 22.6° | 174.9° |
| O1 | C9 | N2 | C10 | 179.2° | 5.0° |
| O1 | C9 | N1 | H20 | 167.4° | 175.0° |
| C7 | C8 | N1 | H12 | 120.3° | 119.9° |
| C7 | C8 | N1 | H13 | 120.3° | 120.0° |
| C7 | C8 | N1 | C9 | 128.1° | 180.0° |
| C8 | C7 | C6 | H10 | 121.4° | 120.0° |
| C8 | C7 | C6 | H11 | 121.4° | 120.0° |
| C8 | C7 | C6 | H6 | 61.4° | 60.0° |
| C8 | C7 | C6 | H7 | 179.6° | 60.0° |
| C8 | C7 | H10 | H11 | 115.5° | 120.0° |
| C7 | C8 | H12 | H13 | 119.2° | 120.0° |
| C7 | C8 | N1 | H20 | 52.0° | 0.1° |
| C8 | N1 | C9 | H20 | 180.0° | 179.9° |
| C8 | N1 | C9 | N2 | 168.9° | 174.9° |
| N1 | C8 | C7 | C6 | 178.6° | 180.0° |
| N1 | C8 | C7 | H10 | 60.0° | 60.0° |
| N1 | C8 | C7 | H11 | 57.3° | 60.0° |
| N1 | C8 | H12 | H13 | 119.2° | 120.0° |
| N1 | C9 | N2 | C15 | 156.0° | 5.1° |
| N1 | C9 | N2 | C10 | 0.6° | 175.0° |
| C9 | N1 | C8 | H12 | 7.8° | 60.1° |
| C9 | N1 | C8 | H13 | 111.7° | 60.0° |
| C9 | N2 | C15 | C14 | 159.9° | 126.4° |
| C9 | N2 | C15 | C10 | 157.4° | 179.9° |
| C9 | N2 | C10 | C11 | 162.0° | 126.4° |
| C9 | N2 | C10 | H14 | 77.6° | 6.7° |
| C9 | N2 | C10 | H15 | 41.6° | 113.7° |
| N2 | C9 | N1 | H20 | 11.1° | 5.1° |
| C9 | N2 | C15 | H27 | 79.5° | 113.7° |
| C9 | N2 | C15 | H28 | 39.3° | 6.7° |
| C7 | C6 | C5 | H4 | 46.5° | 60.0° |
| C7 | C6 | C5 | H5 | 72.1° | 60.0° |
| C7 | C6 | H6 | H7 | 118.4° | 120.0° |
| C6 | C7 | H10 | H11 | 115.6° | 120.0° |
| C6 | C7 | C8 | H12 | 61.1° | 60.1° |
| C6 | C7 | C8 | H13 | 58.4° | 60.0° |
| C14 | C15 | N2 | H27 | 120.6° | 119.8° |
| C14 | C15 | N2 | H28 | 120.6° | 119.8° |
| C15 | C14 | C12 | H2 | 120.3° | 120.0° |
| C15 | C14 | C12 | H3 | 120.3° | 120.0° |
| C14 | C15 | N2 | C10 | 42.7° | 53.6° |
| C15 | C14 | C12 | C11 | 61.3° | 61.4° |
| C15 | C14 | C12 | C13 | 169.9° | 178.6° |
| C15 | C14 | H2 | H3 | 119.1° | 120.1° |
| C15 | C14 | C12 | H16 | 52.9° | 58.6° |
| C14 | C15 | H27 | H28 | 118.3° | 120.4° |
| N2 | C15 | C14 | C12 | 53.0° | 54.7° |
| C15 | N2 | C10 | C11 | 41.0° | 53.6° |
| N2 | C15 | C14 | H2 | 67.3° | 174.6° |
| N2 | C15 | C14 | H3 | 173.3° | 65.3° |
| C15 | N2 | C10 | H14 | 79.3° | 173.4° |
| C15 | N2 | C10 | H15 | 161.4° | 66.2° |
| N2 | C15 | H27 | H28 | 118.3° | 120.3° |
| C14 | C12 | C11 | C10 | 60.7° | 61.4° |
| C14 | C12 | C11 | C13 | 125.9° | 120.0° |
| C14 | C12 | C11 | H16 | 114.1° | 120.0° |
| C14 | C12 | C13 | H16 | 117.0° | 120.0° |
| C12 | C14 | H2 | H3 | 119.0° | 120.0° |
| C14 | C12 | C11 | H8 | 178.8° | 178.7° |
| C14 | C12 | C11 | H9 | 59.7° | 58.6° |
| C14 | C12 | C13 | H17 | 180.0° | 60.0° |
| C14 | C12 | C13 | H18 | 60.0° | 180.0° |
| C14 | C12 | C13 | H19 | 60.0° | 60.0° |
| C12 | C14 | C15 | H27 | 67.6° | 65.1° |
| C12 | C14 | C15 | H28 | 173.6° | 174.4° |
| N2 | C10 | C11 | H14 | 120.4° | 119.7° |
| N2 | C10 | C11 | H15 | 120.4° | 119.9° |
| N2 | C10 | C11 | C12 | 51.2° | 54.7° |
| N2 | C10 | C11 | H8 | 171.7° | 174.6° |
| N2 | C10 | C11 | H9 | 69.2° | 65.3° |
| N2 | C10 | H14 | H15 | 118.8° | 120.5° |
| C10 | N2 | C15 | H27 | 77.9° | 66.2° |
| C10 | N2 | C15 | H28 | 163.2° | 173.4° |
| C10 | C11 | C12 | H8 | 120.5° | 119.9° |
| C10 | C11 | C12 | H9 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 173.4° | 178.6° |
| C10 | C11 | H8 | H9 | 118.5° | 120.1° |
| C11 | C10 | H14 | H15 | 118.8° | 120.3° |
| C10 | C11 | C12 | H16 | 53.4° | 58.6° |
| C11 | C12 | C13 | H16 | 120.0° | 120.0° |
| C11 | C12 | C14 | H2 | 59.0° | 178.7° |
| C11 | C12 | C14 | H3 | 178.4° | 58.7° |
| C12 | C11 | H8 | H9 | 118.6° | 120.0° |
| C12 | C11 | C10 | H14 | 69.1° | 174.4° |
| C12 | C11 | C10 | H15 | 171.6° | 65.2° |
| C11 | C12 | C13 | H17 | 57.0° | 180.0° |
| C11 | C12 | C13 | H18 | 62.9° | 59.9° |
| C11 | C12 | C13 | H19 | 177.0° | 60.0° |
| C13 | C12 | C14 | H2 | 69.8° | 58.6° |
| C13 | C12 | C14 | H3 | 49.6° | 61.4° |
| C13 | C12 | C11 | H8 | 52.9° | 58.6° |
| C13 | C12 | C11 | H9 | 66.2° | 61.4° |
| C12 | C13 | H17 | H18 | 120.0° | 120.0° |
| C12 | C13 | H17 | H19 | 120.0° | 120.0° |
| C12 | C13 | H18 | H19 | 120.0° | 119.9° |
| H1 | C4 | C5 | H4 | 171.9° | 60.0° |
| H1 | C4 | C5 | H5 | 69.5° | 180.0° |
| H1 | C4 | C3 | H21 | 176.4° | 180.0° |
| H1 | C4 | C3 | H30 | 58.4° | 60.0° |
| H2 | C14 | C12 | H16 | 173.2° | 61.3° |
| H2 | C14 | C15 | H27 | 172.1° | 54.8° |
| H2 | C14 | C15 | H28 | 53.3° | 65.6° |
| H3 | C14 | C12 | H16 | 67.4° | 178.7° |
| H3 | C14 | C15 | H27 | 52.7° | 174.9° |
| H3 | C14 | C15 | H28 | 66.1° | 54.4° |
| H4 | C5 | C6 | H6 | 167.0° | 180.0° |
| H4 | C5 | C6 | H7 | 74.0° | 60.0° |
| H4 | C5 | C4 | H29 | 54.6° | 180.0° |
| H5 | C5 | C6 | H6 | 48.4° | 60.0° |
| H5 | C5 | C6 | H7 | 167.4° | 180.0° |
| H5 | C5 | C4 | H29 | 173.2° | 60.0° |
| H6 | C6 | C7 | H10 | 177.2° | 180.0° |
| H6 | C6 | C7 | H11 | 60.0° | 60.0° |
| H7 | C6 | C7 | H10 | 58.3° | 60.0° |
| H7 | C6 | C7 | H11 | 59.0° | 180.0° |
| H8 | C11 | C10 | H14 | 51.3° | 65.7° |
| H8 | C11 | C10 | H15 | 67.9° | 54.7° |
| H8 | C11 | C12 | H16 | 67.1° | 61.3° |
| H9 | C11 | C10 | H14 | 170.4° | 54.4° |
| H9 | C11 | C10 | H15 | 51.1° | 174.8° |
| H9 | C11 | C12 | H16 | 173.9° | 178.7° |
| H10 | C7 | C8 | H12 | 60.3° | 179.9° |
| H10 | C7 | C8 | H13 | 179.8° | 60.0° |
| H11 | C7 | C8 | H12 | 177.5° | 59.9° |
| H11 | C7 | C8 | H13 | 63.0° | 180.0° |
| H12 | C8 | N1 | H20 | 172.2° | 120.0° |
| H13 | C8 | N1 | H20 | 68.3° | 119.9° |
| H16 | C12 | C13 | H17 | 63.0° | 60.0° |
| H16 | C12 | C13 | H18 | 177.0° | 60.0° |
| H16 | C12 | C13 | H19 | 57.0° | NaN° |
| H17 | C13 | H18 | H19 | 119.9° | 120.1° |
| H21 | C3 | C2 | H25 | 158.2° | 179.9° |
| H21 | C3 | C2 | H26 | 39.1° | 60.0° |
| H21 | C3 | C4 | H29 | 66.3° | 60.0° |
| H22 | C1 | H23 | H24 | 120.0° | 119.9° |
| H22 | C1 | C2 | H25 | 59.6° | 180.0° |
| H22 | C1 | C2 | H26 | 59.5° | 60.0° |
| H23 | C1 | C2 | H25 | 60.4° | 60.0° |
| H23 | C1 | C2 | H26 | 179.5° | 180.0° |
| H24 | C1 | C2 | H25 | 179.6° | 60.0° |
| H24 | C1 | C2 | H26 | 60.5° | 60.0° |
| H25 | C2 | C3 | H30 | 83.7° | 60.1° |
| H26 | C2 | C3 | H30 | 157.2° | 180.0° |
| H29 | C4 | C3 | H30 | 175.7° | 180.0° |
