BUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.77Å | |
| C01 | N14 | sing | 1.39Å | 1.37Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | N18 | sing | 1.47Å | 1.52Å | |
| N14 | C15 | sing | 1.46Å | 1.47Å | |
| N14 | C13 | sing | 1.39Å | 1.37Å | |
| S07 | C08 | sing | 1.76Å | 1.78Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C13 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N18 | C16 | sing | 1.47Å | 1.53Å | |
| N18 | C19 | sing | 1.47Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C04 | C03 | C02 | 120.0° | 120.2° |
| C04 | C03 | H2 | 120.0° | 119.9° |
| C03 | C04 | H3 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.2° | 120.2° |
| C05 | C04 | H3 | 120.0° | 120.1° |
| C04 | C05 | H4 | 119.9° | 119.9° |
| C03 | C02 | C01 | 120.5° | 120.3° |
| C03 | C02 | H1 | 119.7° | 119.9° |
| C02 | C03 | H2 | 120.0° | 119.9° |
| C05 | C06 | C01 | 120.3° | 119.9° |
| C05 | C06 | S07 | 119.3° | 119.4° |
| C06 | C05 | H4 | 119.9° | 119.8° |
| C02 | C01 | C06 | 119.0° | 119.3° |
| C02 | C01 | N14 | 121.6° | 118.8° |
| C01 | C02 | H1 | 119.8° | 119.8° |
| C01 | C06 | S07 | 120.4° | 120.7° |
| C06 | C01 | N14 | 119.4° | 121.9° |
| C06 | S07 | C08 | 96.2° | 103.4° |
| C01 | N14 | C15 | 121.7° | 117.8° |
| C01 | N14 | C13 | 117.2° | 124.4° |
| C22 | C21 | N18 | 114.7° | 109.5° |
| C22 | C21 | H20 | 108.1° | 109.5° |
| C22 | C21 | H21 | 108.1° | 109.4° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H23 | 109.5° | 109.5° |
| C21 | C22 | H24 | 109.5° | 109.4° |
| C21 | N18 | C16 | 109.7° | 111.0° |
| C21 | N18 | C19 | 113.3° | 111.0° |
| N18 | C21 | H20 | 108.2° | 109.5° |
| N18 | C21 | H21 | 108.1° | 109.5° |
| C15 | N14 | C13 | 119.9° | 117.7° |
| N14 | C15 | C16 | 117.1° | 109.5° |
| N14 | C15 | H9 | 107.5° | 109.5° |
| N14 | C15 | H10 | 107.5° | 109.5° |
| N14 | C13 | C08 | 119.9° | 121.7° |
| N14 | C13 | C12 | 120.4° | 118.8° |
| S07 | C08 | C13 | 120.0° | 120.9° |
| S07 | C08 | C09 | 119.9° | 119.1° |
| C15 | C16 | N18 | 113.0° | 109.5° |
| C15 | C16 | C17 | 110.6° | 109.5° |
| C16 | C15 | H9 | 107.6° | 109.5° |
| C16 | C15 | H10 | 107.6° | 109.4° |
| C15 | C16 | H11 | 105.7° | 109.5° |
| C08 | C13 | C12 | 119.6° | 119.5° |
| C13 | C08 | C09 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C13 | C12 | H8 | 120.0° | 119.9° |
| C16 | N18 | C19 | 110.9° | 111.0° |
| N18 | C16 | C17 | 115.1° | 109.4° |
| N18 | C16 | H11 | 106.0° | 109.5° |
| N18 | C19 | C20 | 116.8° | 109.5° |
| N18 | C19 | H15 | 107.6° | 109.5° |
| N18 | C19 | H16 | 107.6° | 109.4° |
| C17 | C16 | H11 | 105.7° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.4° |
| C08 | C09 | C10 | 119.9° | 120.2° |
| C08 | C09 | H5 | 120.0° | 120.0° |
| C20 | C19 | H15 | 107.6° | 109.5° |
| C20 | C19 | H16 | 107.6° | 109.5° |
| C19 | C20 | H17 | 109.5° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C12 | C11 | H7 | 119.9° | 119.9° |
| C11 | C12 | H8 | 120.0° | 119.9° |
| C09 | C10 | C11 | 120.0° | 120.0° |
| C10 | C09 | H5 | 120.0° | 119.9° |
| C09 | C10 | H6 | 120.0° | 120.0° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| C10 | C11 | H7 | 119.9° | 119.9° |
| H9 | C15 | H10 | 109.4° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.4° |
| H17 | C20 | H19 | 109.4° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.4° | 109.5° |
| H22 | C22 | H24 | 109.4° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.3° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C04 | C03 | C02 | H1 | 179.7° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C05 | C06 | H4 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.3° | 0.3° |
| C04 | C05 | C06 | S07 | 179.9° | 179.6° |
| C05 | C04 | C03 | H2 | 179.7° | 179.8° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C03 | C02 | C01 | N14 | 179.3° | 179.7° |
| C02 | C03 | C04 | H3 | 179.8° | 179.9° |
| C05 | C06 | C01 | C02 | 0.3° | 0.2° |
| C05 | C06 | C01 | S07 | 179.6° | 179.2° |
| C05 | C06 | C01 | N14 | 179.6° | 179.9° |
| C05 | C06 | S07 | C08 | 146.5° | 162.4° |
| C06 | C05 | C04 | H3 | 179.9° | 179.7° |
| C02 | C01 | C06 | N14 | 179.3° | 179.7° |
| C02 | C01 | C06 | S07 | 179.9° | 179.4° |
| C02 | C01 | N14 | C15 | 33.3° | 24.7° |
| C02 | C01 | N14 | C13 | 134.3° | 155.3° |
| C01 | C02 | C03 | H2 | 179.7° | 179.9° |
| C06 | C01 | N14 | C15 | 146.0° | 154.9° |
| C06 | C01 | N14 | C13 | 46.3° | 25.0° |
| C01 | C06 | S07 | C08 | 33.1° | 16.9° |
| C06 | C01 | C02 | H1 | 180.0° | 180.0° |
| C01 | C06 | C05 | H4 | 179.7° | 180.0° |
| S07 | C06 | C01 | N14 | 0.8° | 0.9° |
| C06 | S07 | C08 | C13 | 33.0° | 16.7° |
| C06 | S07 | C08 | C09 | 146.6° | 162.3° |
| S07 | C06 | C05 | H4 | 0.1° | 0.7° |
| C01 | N14 | C15 | C13 | 167.3° | 180.0° |
| C01 | N14 | C15 | C16 | 51.1° | 80.6° |
| C01 | N14 | C13 | C08 | 46.5° | 25.3° |
| C01 | N14 | C13 | C12 | 134.8° | 155.0° |
| N14 | C01 | C02 | H1 | 0.7° | 0.3° |
| C01 | N14 | C15 | H9 | 172.2° | 159.3° |
| C01 | N14 | C15 | H10 | 70.1° | 39.3° |
| C22 | C21 | N18 | H20 | 120.7° | 120.0° |
| C22 | C21 | N18 | H21 | 120.8° | 120.0° |
| C22 | C21 | N18 | C16 | 132.4° | 76.0° |
| C22 | C21 | N18 | C19 | 103.1° | 160.0° |
| C22 | C21 | H20 | H21 | 117.6° | 119.9° |
| C21 | C22 | H22 | H23 | 120.0° | 120.0° |
| C21 | C22 | H22 | H24 | 120.0° | 120.0° |
| C21 | C22 | H23 | H24 | 120.0° | 120.0° |
| C21 | N18 | C16 | C15 | 79.3° | 71.7° |
| C21 | N18 | C16 | C19 | 125.9° | 124.0° |
| C21 | N18 | C16 | C17 | 152.3° | 168.3° |
| C21 | N18 | C19 | C20 | 16.8° | 66.0° |
| C21 | N18 | C16 | H11 | 35.9° | 48.3° |
| C21 | N18 | C19 | H15 | 104.3° | 54.0° |
| C21 | N18 | C19 | H16 | 137.9° | 174.0° |
| N18 | C21 | H20 | H21 | 117.6° | 120.0° |
| N18 | C21 | C22 | H22 | 180.0° | 174.8° |
| N18 | C21 | C22 | H23 | 60.0° | 54.8° |
| N18 | C21 | C22 | H24 | 60.0° | 65.2° |
| N14 | C15 | C16 | H9 | 121.1° | 120.1° |
| N14 | C15 | C16 | H10 | 121.1° | 120.0° |
| C15 | N14 | C13 | C08 | 145.7° | 154.7° |
| C15 | N14 | C13 | C12 | 33.1° | 25.1° |
| N14 | C15 | C16 | N18 | 158.5° | 173.6° |
| N14 | C15 | C16 | C17 | 70.9° | 66.4° |
| N14 | C15 | H9 | H10 | 116.5° | 120.0° |
| N14 | C15 | C16 | H11 | 43.1° | 53.6° |
| N14 | C13 | C08 | S07 | 0.9° | 1.4° |
| C13 | N14 | C15 | C16 | 141.7° | 99.4° |
| N14 | C13 | C08 | C12 | 178.8° | 179.8° |
| N14 | C13 | C08 | C09 | 179.5° | 179.6° |
| N14 | C13 | C12 | C11 | 179.5° | 179.7° |
| N14 | C13 | C12 | H8 | 0.5° | 0.3° |
| C13 | N14 | C15 | H9 | 20.6° | 20.7° |
| C13 | N14 | C15 | H10 | 97.2° | 140.6° |
| S07 | C08 | C13 | C09 | 179.6° | 179.0° |
| S07 | C08 | C13 | C12 | 179.6° | 178.9° |
| S07 | C08 | C09 | C10 | 180.0° | 178.9° |
| S07 | C08 | C09 | H5 | 0.0° | 1.1° |
| C15 | C16 | N18 | C17 | 128.3° | 120.0° |
| C15 | C16 | N18 | H11 | 115.2° | 120.0° |
| C15 | C16 | N18 | C19 | 154.8° | 52.3° |
| C15 | C16 | C17 | H11 | 113.9° | 120.0° |
| C16 | C15 | H9 | H10 | 116.6° | 119.9° |
| C15 | C16 | C17 | H12 | 180.0° | 66.0° |
| C15 | C16 | C17 | H13 | 60.0° | 173.9° |
| C15 | C16 | C17 | H14 | 60.0° | 54.0° |
| C08 | C13 | C12 | C11 | 0.8° | 0.1° |
| C13 | C08 | C09 | C10 | 0.3° | 0.1° |
| C13 | C08 | C09 | H5 | 179.6° | 179.9° |
| C08 | C13 | C12 | H8 | 179.2° | 179.9° |
| C12 | C13 | C08 | C09 | 0.7° | 0.1° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C13 | C12 | C11 | H7 | 179.6° | 180.0° |
| N18 | C16 | C17 | H11 | 116.6° | 120.0° |
| C16 | N18 | C19 | C20 | 140.7° | 170.0° |
| N18 | C16 | C15 | H9 | 80.4° | 66.3° |
| N18 | C16 | C15 | H10 | 37.4° | 53.6° |
| N18 | C16 | C17 | H12 | 50.5° | 54.0° |
| N18 | C16 | C17 | H13 | 170.5° | 66.1° |
| N18 | C16 | C17 | H14 | 69.5° | 174.0° |
| C16 | N18 | C19 | H15 | 19.6° | 70.0° |
| C16 | N18 | C19 | H16 | 98.2° | 50.0° |
| C16 | N18 | C21 | H20 | 106.8° | 44.0° |
| C16 | N18 | C21 | H21 | 11.6° | 164.0° |
| C19 | N18 | C16 | C17 | 26.4° | 67.7° |
| N18 | C19 | C20 | H15 | 121.1° | 120.0° |
| N18 | C19 | C20 | H16 | 121.1° | 120.0° |
| C19 | N18 | C16 | H11 | 90.0° | 172.3° |
| N18 | C19 | H15 | H16 | 116.6° | 120.0° |
| N18 | C19 | C20 | H17 | 180.0° | 60.0° |
| N18 | C19 | C20 | H18 | 60.0° | 180.0° |
| N18 | C19 | C20 | H19 | 60.0° | 60.0° |
| C19 | N18 | C21 | H20 | 17.7° | 80.0° |
| C19 | N18 | C21 | H21 | 136.2° | 40.0° |
| C17 | C16 | C15 | H9 | 50.2° | 53.7° |
| C17 | C16 | C15 | H10 | 168.0° | 173.6° |
| C16 | C17 | H12 | H13 | 120.0° | 120.1° |
| C16 | C17 | H12 | H14 | 120.0° | 120.0° |
| C16 | C17 | H13 | H14 | 120.0° | 119.9° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.1° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C20 | C19 | H15 | H16 | 116.7° | 120.1° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | H19 | 120.0° | 120.0° |
| C19 | C20 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H8 | 179.6° | 179.9° |
| H1 | C02 | C03 | H2 | 0.3° | 0.0° |
| H2 | C03 | C04 | H3 | 0.2° | 0.2° |
| H3 | C04 | C05 | H4 | 0.1° | 0.0° |
| H5 | C09 | C10 | H6 | 0.0° | 0.0° |
| H6 | C10 | C11 | H7 | 0.0° | 0.1° |
| H7 | C11 | C12 | H8 | 0.4° | 0.0° |
| H9 | C15 | C16 | H11 | 164.2° | 173.7° |
| H10 | C15 | C16 | H11 | 78.0° | 66.4° |
| H11 | C16 | C17 | H12 | 66.1° | 174.0° |
| H11 | C16 | C17 | H13 | 53.9° | 53.9° |
| H11 | C16 | C17 | H14 | 173.9° | 66.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H15 | C19 | C20 | H17 | 58.9° | 180.0° |
| H15 | C19 | C20 | H18 | 178.9° | 60.0° |
| H15 | C19 | C20 | H19 | 61.1° | 60.0° |
| H16 | C19 | C20 | H17 | 59.0° | 59.9° |
| H16 | C19 | C20 | H18 | 61.0° | 60.0° |
| H16 | C19 | C20 | H19 | 178.9° | 180.0° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
| H20 | C21 | C22 | H22 | 59.2° | 54.7° |
| H20 | C21 | C22 | H23 | 60.8° | 65.3° |
| H20 | C21 | C22 | H24 | 179.2° | 174.7° |
| H21 | C21 | C22 | H22 | 59.2° | 65.2° |
| H21 | C21 | C22 | H23 | 179.2° | 174.8° |
| H21 | C21 | C22 | H24 | 60.8° | 54.8° |
| H22 | C22 | H23 | H24 | 120.0° | 120.0° |
