UGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C06 | sing | 1.38Å | 1.26Å | |
| C06 | C05 | sing | 1.47Å | 1.49Å | |
| C06 | N07 | doub | 1.32Å | 1.33Å | |
| C05 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.72Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.34Å | 1.39Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.73Å | Aromatic |
| N07 | C08 | sing | 1.37Å | 1.35Å | |
| C08 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| O16 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C21 | sing | 1.55Å | 1.52Å | |
| C17 | C18 | sing | 1.55Å | 1.52Å | |
| C21 | C20 | sing | 1.54Å | 1.52Å | |
| C18 | N19 | sing | 1.49Å | 1.48Å | |
| N19 | C20 | sing | 1.48Å | 1.47Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C06 | C05 | 119.3° | 120.0° |
| N14 | C06 | N07 | 119.4° | 120.0° |
| C06 | N14 | H141 | 120.0° | 120.0° |
| C06 | N14 | H142 | 120.0° | 120.0° |
| C05 | C06 | N07 | 121.4° | 120.0° |
| C06 | C05 | C04 | 134.9° | 125.4° |
| C06 | C05 | S01 | 115.6° | 125.5° |
| C06 | N07 | C08 | 123.6° | 120.0° |
| C04 | C05 | S01 | 109.4° | 109.1° |
| C05 | C04 | C03 | 112.4° | 113.2° |
| C05 | C04 | H04 | 123.8° | 123.4° |
| C05 | S01 | C02 | 95.0° | 91.6° |
| C04 | C03 | C02 | 116.2° | 115.1° |
| C03 | C04 | H04 | 123.8° | 123.3° |
| C04 | C03 | H03 | 121.9° | 122.5° |
| C03 | C02 | S01 | 106.9° | 111.0° |
| C02 | C03 | H03 | 121.9° | 122.4° |
| C03 | C02 | H02 | 126.5° | 124.5° |
| S01 | C02 | H02 | 126.6° | 124.5° |
| N07 | C08 | C13 | 119.7° | 120.2° |
| N07 | C08 | C09 | 120.9° | 120.2° |
| C13 | C08 | C09 | 119.3° | 119.7° |
| C08 | C13 | C12 | 120.3° | 119.9° |
| C08 | C13 | H13 | 119.9° | 120.0° |
| C08 | C09 | C10 | 120.4° | 119.8° |
| C08 | C09 | H09 | 119.8° | 120.1° |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C13 | C12 | C15 | 120.1° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.1° |
| C09 | C10 | C11 | 120.0° | 120.2° |
| C10 | C09 | H09 | 119.8° | 120.0° |
| C09 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | 119.9° | 120.3° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | H11 | 120.1° | 119.8° |
| C11 | C12 | C15 | 119.9° | 119.9° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C12 | C15 | O16 | 110.3° | 109.5° |
| C12 | C15 | H151 | 109.3° | 109.5° |
| C12 | C15 | H152 | 109.2° | 109.4° |
| C15 | O16 | C17 | 111.7° | 114.0° |
| O16 | C15 | H151 | 109.3° | 109.5° |
| O16 | C15 | H152 | 109.3° | 109.5° |
| O16 | C17 | C21 | 110.9° | 110.7° |
| O16 | C17 | C18 | 111.0° | 110.8° |
| O16 | C17 | H17 | 110.7° | 110.7° |
| C21 | C17 | C18 | 105.4° | 102.9° |
| C17 | C21 | C20 | 106.6° | 105.1° |
| C21 | C17 | H17 | 109.4° | 110.7° |
| C17 | C21 | H211 | 110.2° | 110.3° |
| C17 | C21 | H212 | 110.2° | 110.3° |
| C17 | C18 | N19 | 106.7° | 103.3° |
| C18 | C17 | H17 | 109.4° | 110.9° |
| C17 | C18 | H181 | 110.2° | 110.7° |
| C17 | C18 | H182 | 110.1° | 110.6° |
| C21 | C20 | N19 | 107.6° | 107.1° |
| C20 | C21 | H211 | 110.2° | 110.3° |
| C20 | C21 | H212 | 110.2° | 110.3° |
| C21 | C20 | H201 | 109.9° | 109.9° |
| C21 | C20 | H202 | 109.9° | 109.9° |
| C18 | N19 | C20 | 108.7° | 105.8° |
| N19 | C18 | H181 | 110.1° | 110.7° |
| N19 | C18 | H182 | 110.2° | 110.7° |
| C18 | N19 | H19 | 109.7° | 111.0° |
| N19 | C20 | H201 | 109.9° | 109.9° |
| N19 | C20 | H202 | 110.0° | 109.9° |
| C20 | N19 | H19 | 109.7° | 111.0° |
| H141 | N14 | H142 | 120.0° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 110.4° |
| H181 | C18 | H182 | 109.5° | 110.7° |
| H201 | C20 | H202 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C06 | C05 | N07 | 179.9° | 179.9° |
| N14 | C06 | C05 | C04 | 131.4° | 8.8° |
| N14 | C06 | C05 | S01 | 50.7° | 171.5° |
| N14 | C06 | N07 | C08 | 158.2° | 172.4° |
| C06 | N14 | H141 | H142 | 180.0° | 179.8° |
| C06 | C05 | C04 | S01 | 178.0° | 179.8° |
| C06 | C05 | C04 | C03 | 178.9° | 180.0° |
| C06 | C05 | S01 | C02 | 179.1° | 179.9° |
| C05 | C06 | N07 | C08 | 21.6° | 7.6° |
| C05 | C06 | N14 | H141 | 179.9° | 0.1° |
| C05 | C06 | N14 | H142 | 0.1° | 179.7° |
| C06 | C05 | C04 | H04 | 1.1° | 0.0° |
| N07 | C06 | C05 | C04 | 48.7° | 171.3° |
| N07 | C06 | C05 | S01 | 129.2° | 8.4° |
| C06 | N07 | C08 | C13 | 137.3° | 112.1° |
| C06 | N07 | C08 | C09 | 44.4° | 67.6° |
| N07 | C06 | N14 | H141 | 0.0° | 180.0° |
| N07 | C06 | N14 | H142 | 180.0° | 0.2° |
| C05 | C04 | C03 | H04 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C04 | C05 | S01 | C02 | 0.7° | 0.3° |
| C05 | C04 | C03 | H03 | 179.2° | 180.0° |
| S01 | C05 | C04 | C03 | 0.9° | 0.3° |
| C05 | S01 | C02 | C03 | 0.3° | 0.3° |
| S01 | C05 | C04 | H04 | 179.1° | 179.8° |
| C05 | S01 | C02 | H02 | 179.7° | 179.9° |
| C04 | C03 | C02 | H03 | 180.0° | 179.9° |
| C04 | C03 | C02 | S01 | 0.2° | 0.2° |
| C04 | C03 | C02 | H02 | 179.8° | 180.0° |
| C03 | C02 | S01 | H02 | 180.0° | 179.7° |
| C02 | C03 | C04 | H04 | 179.2° | 180.0° |
| S01 | C02 | C03 | H03 | 179.8° | 179.7° |
| N07 | C08 | C13 | C09 | 178.3° | 179.7° |
| N07 | C08 | C13 | C12 | 179.2° | 180.0° |
| N07 | C08 | C09 | C10 | 179.8° | 179.9° |
| N07 | C08 | C13 | H13 | 0.8° | 0.0° |
| N07 | C08 | C09 | H09 | 0.2° | 0.0° |
| C08 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C08 | C09 | C10 | 1.5° | 0.2° |
| C08 | C13 | C12 | C11 | 0.2° | 0.0° |
| C08 | C13 | C12 | C15 | 179.7° | 180.0° |
| C13 | C08 | C09 | H09 | 178.5° | 179.7° |
| C09 | C08 | C13 | C12 | 0.9° | 0.3° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 1.3° | 0.0° |
| C09 | C08 | C13 | H13 | 179.1° | 179.8° |
| C08 | C09 | C10 | H10 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.2° |
| C13 | C12 | C11 | C15 | 179.9° | 180.0° |
| C13 | C12 | C15 | O16 | 173.8° | 90.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C13 | C12 | C15 | H151 | 66.0° | 150.0° |
| C13 | C12 | C15 | H152 | 53.7° | 30.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.6° | 0.3° |
| C09 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C15 | 179.8° | 179.8° |
| C11 | C10 | C09 | H09 | 178.7° | 180.0° |
| C11 | C12 | C15 | O16 | 6.3° | 90.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.3° | 179.8° |
| C11 | C12 | C15 | H151 | 113.9° | 30.0° |
| C11 | C12 | C15 | H152 | 126.4° | 150.0° |
| C12 | C15 | O16 | H151 | 120.1° | 120.0° |
| C12 | C15 | O16 | H152 | 120.1° | 120.0° |
| C12 | C15 | O16 | C17 | 110.2° | 179.9° |
| C15 | C12 | C13 | H13 | 0.4° | 0.0° |
| C15 | C12 | C11 | H11 | 0.2° | 0.1° |
| C12 | C15 | H151 | H152 | 119.6° | 119.9° |
| C15 | O16 | C17 | C21 | 54.2° | 150.0° |
| C15 | O16 | C17 | C18 | 171.0° | 96.5° |
| O16 | C15 | H151 | H152 | 119.6° | 120.0° |
| C15 | O16 | C17 | H17 | 67.4° | 26.9° |
| O16 | C17 | C21 | C18 | 120.2° | 118.4° |
| O16 | C17 | C21 | H17 | 122.4° | 123.1° |
| O16 | C17 | C18 | H17 | 122.4° | 123.3° |
| O16 | C17 | C21 | C20 | 137.1° | 140.3° |
| O16 | C17 | C18 | N19 | 143.0° | 155.8° |
| C17 | O16 | C15 | H151 | 129.7° | 60.0° |
| C17 | O16 | C15 | H152 | 9.9° | 60.0° |
| O16 | C17 | C21 | H211 | 17.6° | 21.4° |
| O16 | C17 | C21 | H212 | 103.3° | 100.8° |
| O16 | C17 | C18 | H181 | 97.5° | 85.8° |
| O16 | C17 | C18 | H182 | 23.4° | 37.3° |
| C21 | C17 | C18 | H17 | 117.5° | 118.4° |
| C17 | C21 | C20 | H211 | 119.6° | 118.9° |
| C17 | C21 | C20 | H212 | 119.5° | 118.9° |
| C21 | C17 | C18 | N19 | 22.8° | 37.4° |
| C17 | C21 | C20 | N19 | 5.1° | 1.2° |
| C17 | C21 | H211 | H212 | 121.3° | 122.2° |
| C21 | C17 | C18 | H181 | 142.4° | 155.9° |
| C21 | C17 | C18 | H182 | 96.7° | 81.0° |
| C17 | C21 | C20 | H201 | 124.8° | 118.1° |
| C17 | C21 | C20 | H202 | 114.6° | 120.6° |
| C18 | C17 | C21 | C20 | 17.0° | 21.9° |
| C17 | C18 | N19 | H181 | 119.6° | 118.4° |
| C17 | C18 | N19 | H182 | 119.5° | 118.4° |
| C17 | C18 | N19 | C20 | 20.2° | 39.2° |
| C18 | C17 | C21 | H211 | 102.6° | 97.0° |
| C18 | C17 | C21 | H212 | 136.5° | 140.8° |
| C17 | C18 | H181 | H182 | 121.3° | 123.0° |
| C17 | C18 | N19 | H19 | 99.7° | 81.3° |
| C21 | C20 | N19 | C18 | 9.4° | 25.3° |
| C21 | C20 | N19 | H201 | 119.7° | 119.4° |
| C21 | C20 | N19 | H202 | 119.7° | 119.3° |
| C20 | C21 | C17 | H17 | 100.5° | 96.6° |
| C20 | C21 | H211 | H212 | 121.3° | 122.2° |
| C21 | C20 | H201 | H202 | 120.8° | 121.2° |
| C21 | C20 | N19 | H19 | 110.5° | 95.2° |
| C18 | N19 | C20 | H19 | 119.9° | 120.5° |
| N19 | C18 | C17 | H17 | 94.6° | 80.9° |
| N19 | C18 | H181 | H182 | 121.3° | 123.1° |
| C18 | N19 | C20 | H201 | 110.3° | 94.0° |
| C18 | N19 | C20 | H202 | 129.1° | 144.7° |
| N19 | C20 | C21 | H211 | 114.5° | 120.1° |
| N19 | C20 | C21 | H212 | 124.6° | 117.6° |
| C20 | N19 | C18 | H181 | 139.7° | 157.7° |
| C20 | N19 | C18 | H182 | 99.4° | 79.2° |
| N19 | C20 | H201 | H202 | 120.9° | 121.2° |
| H04 | C04 | C03 | H03 | 0.8° | 0.1° |
| H03 | C03 | C02 | H02 | 0.2° | 0.0° |
| H09 | C09 | C10 | H10 | 1.4° | 0.1° |
| H10 | C10 | C11 | H11 | 0.7° | 0.1° |
| H17 | C17 | C21 | H211 | 140.0° | 144.5° |
| H17 | C17 | C21 | H212 | 19.0° | 22.3° |
| H17 | C17 | C18 | H181 | 24.9° | 37.5° |
| H17 | C17 | C18 | H182 | 145.8° | 160.6° |
| H211 | C21 | C20 | H201 | 5.2° | 0.8° |
| H211 | C21 | C20 | H202 | 125.8° | 120.5° |
| H212 | C21 | C20 | H201 | 115.7° | 123.0° |
| H212 | C21 | C20 | H202 | 4.9° | 1.7° |
| H181 | C18 | N19 | H19 | 19.9° | 37.2° |
| H182 | C18 | N19 | H19 | 140.8° | 160.3° |
| H201 | C20 | N19 | H19 | 129.8° | 145.5° |
| H202 | C20 | N19 | H19 | 9.2° | 24.2° |
