UHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.35Å | |
| O02 | C03 | sing | 1.36Å | 1.34Å | |
| C17 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C06 | doub | 1.39Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.50Å | |
| C06 | C05 | sing | 1.39Å | 1.36Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N07 | C08 | sing | 1.35Å | 1.45Å | |
| O09 | C08 | doub | 1.21Å | 1.18Å | |
| C08 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | S11 | sing | 1.81Å | 1.89Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N07 | H18 | sing | 0.97Å | 1.00Å | |
| S11 | H19 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.6° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C03 | C17 | 115.9° | 120.0° |
| O02 | C03 | C04 | 122.6° | 120.0° |
| C03 | C17 | C16 | 118.9° | 120.0° |
| C17 | C03 | C04 | 121.5° | 120.1° |
| C03 | C17 | H6 | 120.6° | 120.0° |
| C17 | C16 | C06 | 119.3° | 120.0° |
| C16 | C17 | H6 | 120.5° | 120.0° |
| C17 | C16 | H17 | 120.4° | 120.0° |
| C03 | C04 | C05 | 118.4° | 120.0° |
| C03 | C04 | H10 | 120.8° | 120.0° |
| C16 | C06 | C05 | 121.9° | 120.0° |
| C16 | C06 | N07 | 123.9° | 120.0° |
| C06 | C16 | H17 | 120.3° | 120.0° |
| C04 | C05 | C06 | 119.7° | 120.0° |
| C05 | C04 | H10 | 120.8° | 119.9° |
| C04 | C05 | H11 | 120.1° | 120.0° |
| C15 | C13 | C14 | 112.1° | 109.5° |
| C15 | C13 | C12 | 112.0° | 109.5° |
| C15 | C13 | H2 | 108.0° | 109.5° |
| C13 | C15 | H3 | 109.5° | 109.4° |
| C13 | C15 | H4 | 109.4° | 109.4° |
| C13 | C15 | H5 | 109.4° | 109.5° |
| C05 | C06 | N07 | 113.9° | 120.0° |
| C06 | C05 | H11 | 120.1° | 120.0° |
| C06 | N07 | C08 | 119.0° | 120.0° |
| C06 | N07 | H18 | 120.5° | 119.9° |
| C14 | C13 | C12 | 108.9° | 109.5° |
| C14 | C13 | H2 | 108.0° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C12 | C10 | 113.9° | 109.5° |
| C12 | C13 | H2 | 107.6° | 109.4° |
| C13 | C12 | H12 | 108.4° | 109.5° |
| C13 | C12 | H13 | 108.4° | 109.5° |
| N07 | C08 | O09 | 121.4° | 119.9° |
| N07 | C08 | C10 | 118.7° | 120.0° |
| C08 | N07 | H18 | 120.5° | 120.0° |
| O09 | C08 | C10 | 119.0° | 120.1° |
| C08 | C10 | C12 | 104.1° | 109.5° |
| C08 | C10 | S11 | 115.1° | 109.5° |
| C08 | C10 | H1 | 108.0° | 109.5° |
| C12 | C10 | S11 | 116.8° | 109.4° |
| C12 | C10 | H1 | 108.0° | 109.5° |
| C10 | C12 | H12 | 108.4° | 109.5° |
| C10 | C12 | H13 | 108.4° | 109.5° |
| S11 | C10 | H1 | 104.4° | 109.5° |
| C10 | S11 | H19 | 102.0° | 103.0° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C17 | 162.0° | 180.0° |
| C01 | O02 | C03 | C04 | 17.0° | 0.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.1° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C03 | C17 | C04 | 179.0° | 180.0° |
| O02 | C03 | C17 | C16 | 179.2° | 180.0° |
| O02 | C03 | C04 | C05 | 177.2° | 180.0° |
| O02 | C03 | C17 | H6 | 0.8° | 0.2° |
| C03 | O02 | C01 | H7 | 180.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| O02 | C03 | C04 | H10 | 2.8° | 0.0° |
| C03 | C17 | C16 | H6 | 180.0° | 179.8° |
| C03 | C17 | C16 | C06 | 3.7° | 0.0° |
| C17 | C03 | C04 | C05 | 1.7° | 0.0° |
| C17 | C03 | C04 | H10 | 178.3° | 180.0° |
| C03 | C17 | C16 | H17 | 176.3° | 180.0° |
| C16 | C17 | C03 | C04 | 1.8° | 0.0° |
| C17 | C16 | C06 | H17 | 180.0° | 180.0° |
| C17 | C16 | C06 | C05 | 2.1° | 0.0° |
| C17 | C16 | C06 | N07 | 171.8° | 180.0° |
| C03 | C04 | C05 | H10 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 3.4° | 0.0° |
| C04 | C03 | C17 | H6 | 178.2° | 179.8° |
| C03 | C04 | C05 | H11 | 176.7° | 180.0° |
| C16 | C06 | C05 | C04 | 1.5° | 0.0° |
| C16 | C06 | C05 | N07 | 174.4° | 180.0° |
| C16 | C06 | N07 | C08 | 49.2° | 146.7° |
| C06 | C16 | C17 | H6 | 176.3° | 179.8° |
| C16 | C06 | C05 | H11 | 178.5° | 180.0° |
| C16 | C06 | N07 | H18 | 130.8° | 33.3° |
| C04 | C05 | C06 | H11 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 176.0° | 180.0° |
| C15 | C13 | C14 | C12 | 124.5° | 120.0° |
| C15 | C13 | C14 | H2 | 118.8° | 120.0° |
| C15 | C13 | C12 | H2 | 118.5° | 120.0° |
| C15 | C13 | C12 | C10 | 150.1° | 65.0° |
| C13 | C15 | H3 | H4 | 120.0° | 119.9° |
| C13 | C15 | H3 | H5 | 120.0° | 120.0° |
| C13 | C15 | H4 | H5 | 120.0° | 120.0° |
| C15 | C13 | C12 | H12 | 29.4° | 175.0° |
| C15 | C13 | C12 | H13 | 89.2° | 55.0° |
| C15 | C13 | C14 | H14 | 180.0° | 60.0° |
| C15 | C13 | C14 | H15 | 60.0° | 60.0° |
| C15 | C13 | C14 | H16 | 60.0° | 180.0° |
| C05 | C06 | N07 | C08 | 125.1° | 33.3° |
| C06 | C05 | C04 | H10 | 176.6° | 180.0° |
| C05 | C06 | C16 | H17 | 177.9° | 180.0° |
| C05 | C06 | N07 | H18 | 54.9° | 146.7° |
| C06 | N07 | C08 | H18 | 180.0° | 180.0° |
| C06 | N07 | C08 | O09 | 16.3° | 5.3° |
| C06 | N07 | C08 | C10 | 174.2° | 174.7° |
| N07 | C06 | C05 | H11 | 4.1° | 0.0° |
| N07 | C06 | C16 | H17 | 8.2° | 0.0° |
| C14 | C13 | C12 | H2 | 116.9° | 120.0° |
| C14 | C13 | C12 | C10 | 85.3° | 175.0° |
| C14 | C13 | C15 | H3 | 180.0° | 179.9° |
| C14 | C13 | C15 | H4 | 60.0° | 60.1° |
| C14 | C13 | C15 | H5 | 60.0° | 60.0° |
| C14 | C13 | C12 | H12 | 154.0° | 55.0° |
| C14 | C13 | C12 | H13 | 35.3° | 65.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C13 | C12 | C10 | C08 | 53.5° | 175.0° |
| C13 | C12 | C10 | H12 | 120.7° | 120.0° |
| C13 | C12 | C10 | H13 | 120.6° | 120.0° |
| C13 | C12 | C10 | S11 | 178.4° | 65.0° |
| C13 | C12 | C10 | H1 | 61.2° | 55.0° |
| C12 | C13 | C15 | H3 | 57.2° | 60.0° |
| C12 | C13 | C15 | H4 | 177.2° | 179.9° |
| C12 | C13 | C15 | H5 | 62.8° | 60.0° |
| C13 | C12 | H12 | H13 | 118.0° | 120.0° |
| C12 | C13 | C14 | H14 | 55.5° | 60.0° |
| C12 | C13 | C14 | H15 | 64.6° | 180.0° |
| C12 | C13 | C14 | H16 | 175.5° | 60.0° |
| N07 | C08 | O09 | C10 | 169.5° | 180.0° |
| N07 | C08 | C10 | C12 | 69.4° | 145.0° |
| N07 | C08 | C10 | S11 | 59.7° | 95.0° |
| N07 | C08 | C10 | H1 | 176.0° | 25.0° |
| O09 | C08 | C10 | C12 | 100.4° | 35.0° |
| O09 | C08 | C10 | S11 | 130.5° | 85.0° |
| O09 | C08 | C10 | H1 | 14.3° | 155.0° |
| O09 | C08 | N07 | H18 | 163.7° | 174.7° |
| C08 | C10 | C12 | S11 | 128.1° | 120.0° |
| C08 | C10 | C12 | H1 | 114.6° | 120.0° |
| C08 | C10 | S11 | H1 | 118.3° | 120.0° |
| C08 | C10 | C12 | H12 | 67.2° | 65.0° |
| C08 | C10 | C12 | H13 | 174.1° | 55.0° |
| C10 | C08 | N07 | H18 | 5.8° | 5.3° |
| C08 | C10 | S11 | H19 | 180.0° | 60.0° |
| C12 | C10 | S11 | H1 | 119.2° | 120.0° |
| C10 | C12 | C13 | H2 | 31.6° | 55.0° |
| C10 | C12 | H12 | H13 | 118.0° | 120.0° |
| C12 | C10 | S11 | H19 | 57.4° | 60.0° |
| S11 | C10 | C12 | H12 | 60.9° | 55.0° |
| S11 | C10 | C12 | H13 | 57.8° | 175.0° |
| H1 | C10 | C12 | H12 | 178.1° | 175.0° |
| H1 | C10 | C12 | H13 | 59.5° | 65.0° |
| H1 | C10 | S11 | H19 | 61.7° | 180.0° |
| H2 | C13 | C15 | H3 | 61.1° | 59.9° |
| H2 | C13 | C15 | H4 | 58.8° | 59.9° |
| H2 | C13 | C15 | H5 | 178.8° | 180.0° |
| H2 | C13 | C12 | H12 | 89.1° | 65.0° |
| H2 | C13 | C12 | H13 | 152.2° | 175.1° |
| H2 | C13 | C14 | H14 | 61.2° | 180.0° |
| H2 | C13 | C14 | H15 | 178.8° | 60.0° |
| H2 | C13 | C14 | H16 | 58.8° | 60.0° |
| H3 | C15 | H4 | H5 | 120.0° | 120.1° |
| H6 | C17 | C16 | H17 | 3.7° | 0.2° |
| H7 | C01 | H8 | H9 | 120.0° | 119.9° |
| H10 | C04 | C05 | H11 | 3.3° | 0.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
