UFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C09 | N10 | sing | 1.35Å | 1.41Å | |
| C09 | O18 | doub | 1.21Å | 1.22Å | |
| N10 | C11 | sing | 1.40Å | 1.44Å | |
| C04 | C03 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | O20 | sing | 1.42Å | 1.35Å | |
| N19 | C02 | sing | 1.35Å | 1.43Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C11 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | I15 | sing | 2.10Å | 2.06Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å | |
| C06 | H18 | sing | 1.09Å | 1.10Å | |
| C07 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 115.1° | 109.5° |
| C07 | C08 | C09 | 112.5° | 109.5° |
| C08 | C07 | H10 | 108.1° | 109.5° |
| C07 | C08 | H11 | 108.7° | 109.4° |
| C07 | C08 | H12 | 108.7° | 109.5° |
| C08 | C07 | H19 | 108.1° | 109.5° |
| C07 | C06 | C05 | 115.1° | 109.5° |
| C07 | C06 | H9 | 108.0° | 109.5° |
| C06 | C07 | H10 | 108.1° | 109.5° |
| C07 | C06 | H18 | 108.0° | 109.5° |
| C06 | C07 | H19 | 108.1° | 109.5° |
| C08 | C09 | N10 | 116.4° | 120.0° |
| C08 | C09 | O18 | 122.2° | 120.0° |
| C09 | C08 | H11 | 108.7° | 109.5° |
| C09 | C08 | H12 | 108.7° | 109.5° |
| C06 | C05 | C04 | 108.2° | 109.5° |
| C06 | C05 | H7 | 109.8° | 109.5° |
| C06 | C05 | H8 | 109.8° | 109.5° |
| C05 | C06 | H9 | 108.1° | 109.4° |
| C05 | C06 | H18 | 108.1° | 109.5° |
| C05 | C04 | C03 | 115.5° | 109.5° |
| C05 | C04 | H5 | 108.0° | 109.5° |
| C05 | C04 | H6 | 107.9° | 109.5° |
| C04 | C05 | H7 | 109.8° | 109.5° |
| C04 | C05 | H8 | 109.8° | 109.5° |
| N10 | C09 | O18 | 121.3° | 120.0° |
| C09 | N10 | C11 | 128.9° | 120.0° |
| C09 | N10 | H15 | 115.5° | 120.0° |
| N10 | C11 | C12 | 119.0° | 120.1° |
| N10 | C11 | C17 | 122.4° | 120.0° |
| C11 | N10 | H15 | 115.6° | 120.0° |
| C04 | C03 | C02 | 110.2° | 109.5° |
| C04 | C03 | H3 | 109.3° | 109.6° |
| C04 | C03 | H4 | 109.3° | 109.5° |
| C03 | C04 | H5 | 107.9° | 109.5° |
| C03 | C04 | H6 | 108.0° | 109.5° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C12 | C11 | C17 | 118.6° | 119.9° |
| C11 | C12 | H13 | 119.7° | 120.1° |
| C12 | C13 | C14 | 119.1° | 120.1° |
| C12 | C13 | H1 | 120.5° | 119.9° |
| C13 | C12 | H13 | 119.6° | 120.0° |
| O20 | N19 | C02 | 114.1° | 120.0° |
| O20 | N19 | H16 | 122.9° | 120.0° |
| N19 | O20 | H17 | 109.5° | 114.0° |
| N19 | C02 | C03 | 113.8° | 120.1° |
| N19 | C02 | O01 | 121.0° | 119.9° |
| C02 | N19 | H16 | 123.0° | 120.0° |
| C03 | C02 | O01 | 125.2° | 120.0° |
| C02 | C03 | H3 | 109.3° | 109.5° |
| C02 | C03 | H4 | 109.3° | 109.4° |
| C11 | C17 | C16 | 120.5° | 119.9° |
| C11 | C17 | H2 | 119.8° | 120.1° |
| C13 | C14 | C16 | 122.2° | 120.1° |
| C13 | C14 | I15 | 118.3° | 119.9° |
| C14 | C13 | H1 | 120.4° | 120.0° |
| C17 | C16 | C14 | 118.9° | 120.1° |
| C16 | C17 | H2 | 119.7° | 120.0° |
| C17 | C16 | H14 | 120.5° | 120.0° |
| C16 | C14 | I15 | 119.5° | 119.9° |
| C14 | C16 | H14 | 120.6° | 120.0° |
| H3 | C03 | H4 | 109.5° | 109.4° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.4° |
| H9 | C06 | H18 | 109.5° | 109.5° |
| H10 | C07 | H19 | 109.5° | 109.4° |
| H11 | C08 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H10 | 120.8° | 120.0° |
| C08 | C07 | C06 | H19 | 120.8° | 120.0° |
| C07 | C08 | C09 | H11 | 120.4° | 120.0° |
| C07 | C08 | C09 | H12 | 120.5° | 120.0° |
| C08 | C07 | C06 | C05 | 167.0° | 180.0° |
| C07 | C08 | C09 | N10 | 79.2° | 180.0° |
| C07 | C08 | C09 | O18 | 99.8° | 0.1° |
| C08 | C07 | C06 | H9 | 46.2° | 60.0° |
| C08 | C07 | H10 | H19 | 117.5° | 120.0° |
| C07 | C08 | H11 | H12 | 118.6° | 120.0° |
| C08 | C07 | C06 | H18 | 72.2° | 60.0° |
| C06 | C07 | C08 | C09 | 70.0° | 180.0° |
| C07 | C06 | C05 | H9 | 120.8° | 120.0° |
| C07 | C06 | C05 | H18 | 120.8° | 120.0° |
| C07 | C06 | C05 | C04 | 164.1° | 180.0° |
| C07 | C06 | C05 | H7 | 76.0° | 60.0° |
| C07 | C06 | C05 | H8 | 44.3° | 60.0° |
| C07 | C06 | H9 | H18 | 117.4° | 120.0° |
| C06 | C07 | H10 | H19 | 117.5° | 120.0° |
| C06 | C07 | C08 | H11 | 169.6° | 60.0° |
| C06 | C07 | C08 | H12 | 50.5° | 60.0° |
| C08 | C09 | N10 | O18 | 179.1° | 179.9° |
| C08 | C09 | N10 | C11 | 178.9° | 175.3° |
| C09 | C08 | C07 | H10 | 169.2° | 60.0° |
| C09 | C08 | H11 | H12 | 118.6° | 120.0° |
| C08 | C09 | N10 | H15 | 1.1° | 4.7° |
| C09 | C08 | C07 | H19 | 50.8° | 60.0° |
| C06 | C05 | C04 | H7 | 119.8° | 120.0° |
| C06 | C05 | C04 | H8 | 119.8° | 120.0° |
| C06 | C05 | C04 | C03 | 172.5° | 180.0° |
| C06 | C05 | C04 | H5 | 66.6° | 60.0° |
| C06 | C05 | C04 | H6 | 51.7° | 60.0° |
| C06 | C05 | H7 | H8 | 120.6° | 120.0° |
| C05 | C06 | H9 | H18 | 117.5° | 120.0° |
| C05 | C06 | C07 | H10 | 72.2° | 60.0° |
| C05 | C06 | C07 | H19 | 46.2° | 60.0° |
| C05 | C04 | C03 | H5 | 120.9° | 120.0° |
| C05 | C04 | C03 | H6 | 120.9° | 120.0° |
| C05 | C04 | C03 | C02 | 151.9° | 180.0° |
| C05 | C04 | C03 | H3 | 31.8° | 60.0° |
| C05 | C04 | C03 | H4 | 88.0° | 60.1° |
| C05 | C04 | H5 | H6 | 117.3° | 120.0° |
| C04 | C05 | H7 | H8 | 120.5° | 120.0° |
| C04 | C05 | C06 | H9 | 43.3° | 60.0° |
| C04 | C05 | C06 | H18 | 75.0° | 60.0° |
| C09 | N10 | C11 | H15 | 180.0° | 179.9° |
| C09 | N10 | C11 | C12 | 171.7° | 35.8° |
| C09 | N10 | C11 | C17 | 6.7° | 145.0° |
| N10 | C09 | C08 | H11 | 41.2° | 60.0° |
| N10 | C09 | C08 | H12 | 160.3° | 60.0° |
| O18 | C09 | N10 | C11 | 2.0° | 4.6° |
| O18 | C09 | C08 | H11 | 139.8° | 120.0° |
| O18 | C09 | C08 | H12 | 20.7° | 120.0° |
| O18 | C09 | N10 | H15 | 178.0° | 175.4° |
| N10 | C11 | C12 | C17 | 178.5° | 179.3° |
| N10 | C11 | C12 | C13 | 179.4° | 179.7° |
| N10 | C11 | C17 | C16 | 179.4° | 180.0° |
| N10 | C11 | C17 | H2 | 0.7° | 0.4° |
| N10 | C11 | C12 | H13 | 0.6° | 0.2° |
| C04 | C03 | C02 | N19 | 120.3° | 180.0° |
| C04 | C03 | C02 | H3 | 120.1° | 120.1° |
| C04 | C03 | C02 | H4 | 120.1° | 120.0° |
| C04 | C03 | C02 | O01 | 60.5° | 0.1° |
| C04 | C03 | H3 | H4 | 119.7° | 120.1° |
| C03 | C04 | H5 | H6 | 117.2° | 120.0° |
| C03 | C04 | C05 | H7 | 52.7° | 59.9° |
| C03 | C04 | C05 | H8 | 67.6° | 60.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C17 | C16 | 1.0° | 0.8° |
| C11 | C12 | C13 | H1 | 179.3° | 179.7° |
| C12 | C11 | C17 | H2 | 179.1° | 179.7° |
| C12 | C11 | N10 | H15 | 8.4° | 144.2° |
| C13 | C12 | C11 | C17 | 1.0° | 0.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C16 | 0.4° | 0.3° |
| C12 | C13 | C14 | I15 | 179.8° | 179.7° |
| O20 | N19 | C02 | H16 | 180.0° | 179.9° |
| O20 | N19 | C02 | C03 | 179.1° | 180.0° |
| O20 | N19 | C02 | O01 | 0.1° | 0.0° |
| N19 | C02 | C03 | O01 | 179.2° | 180.0° |
| N19 | C02 | C03 | H3 | 0.2° | 59.9° |
| N19 | C02 | C03 | H4 | 119.6° | 60.0° |
| C02 | N19 | O20 | H17 | 0.1° | 179.9° |
| C02 | C03 | H3 | H4 | 119.7° | 119.9° |
| C02 | C03 | C04 | H5 | 87.2° | 60.0° |
| C02 | C03 | C04 | H6 | 31.0° | 60.0° |
| C03 | C02 | N19 | H16 | 0.9° | 0.0° |
| C11 | C17 | C16 | H2 | 180.0° | 179.5° |
| C11 | C17 | C16 | C14 | 0.7° | 0.5° |
| C17 | C11 | C12 | H13 | 179.0° | 179.4° |
| C11 | C17 | C16 | H14 | 179.4° | 180.0° |
| C17 | C11 | N10 | H15 | 173.2° | 35.1° |
| O01 | C02 | C03 | H3 | 179.4° | 120.1° |
| O01 | C02 | C03 | H4 | 59.6° | 120.0° |
| O01 | C02 | N19 | H16 | 179.8° | 180.0° |
| C13 | C14 | C16 | C17 | 0.4° | 0.0° |
| C13 | C14 | C16 | I15 | 179.8° | 180.0° |
| C14 | C13 | C12 | H13 | 179.3° | 179.9° |
| C13 | C14 | C16 | H14 | 179.7° | 179.5° |
| C17 | C16 | C14 | H14 | 180.0° | 179.5° |
| C17 | C16 | C14 | I15 | 179.8° | 180.0° |
| C16 | C14 | C13 | H1 | 179.6° | 180.0° |
| C14 | C16 | C17 | H2 | 179.4° | 179.9° |
| I15 | C14 | C13 | H1 | 0.2° | 0.0° |
| I15 | C14 | C16 | H14 | 0.2° | 0.6° |
| H1 | C13 | C12 | H13 | 0.7° | 0.4° |
| H2 | C17 | C16 | H14 | 0.6° | 0.5° |
| H3 | C03 | C04 | H5 | 152.7° | 180.0° |
| H3 | C03 | C04 | H6 | 89.1° | 60.0° |
| H4 | C03 | C04 | H5 | 32.9° | 59.9° |
| H4 | C03 | C04 | H6 | 151.1° | 179.9° |
| H5 | C04 | C05 | H7 | 173.6° | 180.0° |
| H5 | C04 | C05 | H8 | 53.2° | 60.0° |
| H6 | C04 | C05 | H7 | 68.2° | 60.1° |
| H6 | C04 | C05 | H8 | 171.5° | 180.0° |
| H7 | C05 | C06 | H9 | 163.1° | 180.0° |
| H7 | C05 | C06 | H18 | 44.8° | 60.1° |
| H8 | C05 | C06 | H9 | 76.5° | 60.0° |
| H8 | C05 | C06 | H18 | 165.2° | 180.0° |
| H9 | C06 | C07 | H10 | 167.0° | 180.0° |
| H9 | C06 | C07 | H19 | 74.6° | 60.0° |
| H10 | C07 | C08 | H11 | 48.8° | 180.0° |
| H10 | C07 | C08 | H12 | 70.3° | 60.1° |
| H10 | C07 | C06 | H18 | 48.6° | 60.1° |
| H11 | C08 | C07 | H19 | 69.6° | 60.0° |
| H12 | C08 | C07 | H19 | 171.3° | 180.0° |
| H16 | N19 | O20 | H17 | 179.9° | 0.0° |
| H18 | C06 | C07 | H19 | 167.0° | 180.0° |
