UHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | S13 | doub | 1.42Å | 1.47Å | |
| C15 | S13 | sing | 1.81Å | 1.82Å | |
| S13 | O16 | doub | 1.42Å | 1.47Å | |
| S13 | C12 | sing | 1.76Å | 1.83Å | |
| C27 | N26 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N26 | sing | 1.36Å | 1.44Å | |
| C25 | C09 | doub | 1.36Å | 1.50Å | |
| N26 | C02 | sing | 1.35Å | 1.47Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.54Å | |
| C10 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.54Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | C03 | sing | 1.47Å | 1.56Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.42Å | |
| C08 | C03 | doub | 1.41Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.37Å | 1.40Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | S13 | C15 | 114.7° | 110.5° |
| O14 | S13 | O16 | 99.4° | 121.0° |
| O14 | S13 | C12 | 113.8° | 104.3° |
| C15 | S13 | O16 | 110.7° | 110.5° |
| C15 | S13 | C12 | 110.4° | 104.4° |
| S13 | C15 | H151 | 109.5° | 109.4° |
| S13 | C15 | H152 | 109.5° | 109.4° |
| S13 | C15 | H153 | 109.5° | 109.5° |
| O16 | S13 | C12 | 107.1° | 104.3° |
| S13 | C12 | C11 | 118.5° | 119.9° |
| S13 | C12 | C17 | 121.0° | 119.9° |
| C27 | N26 | C25 | 118.5° | 118.8° |
| C27 | N26 | C02 | 120.4° | 118.8° |
| N26 | C27 | H273 | 109.5° | 109.4° |
| N26 | C27 | H272 | 109.4° | 109.4° |
| N26 | C27 | H271 | 109.5° | 109.5° |
| C11 | C12 | C17 | 120.5° | 120.2° |
| C12 | C11 | C10 | 119.7° | 119.9° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C12 | C17 | C18 | 119.5° | 120.4° |
| C12 | C17 | H171 | 120.3° | 119.8° |
| C11 | C10 | C09 | 115.9° | 120.1° |
| C11 | C10 | C19 | 120.6° | 119.7° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| N26 | C25 | C09 | 119.2° | 122.2° |
| C25 | N26 | C02 | 121.1° | 122.4° |
| N26 | C25 | H251 | 120.4° | 118.9° |
| C25 | C09 | C10 | 118.3° | 120.4° |
| C25 | C09 | C08 | 120.3° | 119.2° |
| C09 | C25 | H251 | 120.4° | 118.9° |
| N26 | C02 | O01 | 120.2° | 120.3° |
| N26 | C02 | C03 | 119.8° | 119.5° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.3° | 119.8° |
| C09 | C10 | C19 | 123.5° | 120.2° |
| C10 | C09 | C08 | 121.2° | 120.4° |
| C10 | C19 | C18 | 119.6° | 119.8° |
| C10 | C19 | O20 | 118.6° | 120.1° |
| C09 | C08 | C03 | 119.9° | 118.4° |
| C09 | C08 | C07 | 120.6° | 122.0° |
| O01 | C02 | C03 | 120.0° | 120.3° |
| C02 | C03 | C08 | 119.7° | 118.4° |
| C02 | C03 | C04 | 119.6° | 121.9° |
| C18 | C19 | O20 | 121.8° | 120.1° |
| C19 | C18 | H181 | 119.9° | 120.0° |
| C19 | O20 | C21 | 115.8° | 117.0° |
| C03 | C08 | C07 | 119.5° | 119.6° |
| C08 | C03 | C04 | 120.7° | 119.7° |
| C08 | C07 | C06 | 119.8° | 119.4° |
| C08 | C07 | H071 | 120.1° | 120.2° |
| C03 | C04 | C05 | 119.8° | 119.6° |
| C03 | C04 | H041 | 120.1° | 120.2° |
| C07 | C06 | C05 | 120.6° | 120.7° |
| C07 | C06 | H061 | 119.7° | 119.6° |
| C06 | C07 | H071 | 120.1° | 120.3° |
| C04 | C05 | C06 | 119.6° | 120.9° |
| C05 | C04 | H041 | 120.1° | 120.2° |
| C04 | C05 | H051 | 120.2° | 119.5° |
| O20 | C21 | C22 | 108.3° | 109.5° |
| O20 | C21 | H211 | 109.8° | 109.5° |
| O20 | C21 | H212 | 109.8° | 109.5° |
| C06 | C05 | H051 | 120.2° | 119.6° |
| C05 | C06 | H061 | 119.7° | 119.7° |
| C21 | C22 | C23 | 113.8° | 117.5° |
| C21 | C22 | C24 | 116.4° | 117.5° |
| C21 | C22 | H221 | 117.7° | 115.6° |
| C22 | C21 | H211 | 109.7° | 109.5° |
| C22 | C21 | H212 | 109.8° | 109.4° |
| C23 | C22 | C24 | 60.1° | 60.0° |
| C22 | C23 | C24 | 60.1° | 60.0° |
| C23 | C22 | H221 | 118.1° | 117.5° |
| C22 | C23 | H232 | 119.9° | 117.5° |
| C22 | C23 | H231 | 120.0° | 117.4° |
| C22 | C24 | C23 | 59.8° | 60.0° |
| C24 | C22 | H221 | 118.0° | 117.5° |
| C22 | C24 | H242 | 120.0° | 117.5° |
| C22 | C24 | H241 | 120.0° | 117.5° |
| C24 | C23 | H232 | 120.0° | 117.5° |
| C24 | C23 | H231 | 120.0° | 117.5° |
| C23 | C24 | H242 | 120.0° | 117.5° |
| C23 | C24 | H241 | 120.0° | 117.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 115.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 115.6° |
| H273 | C27 | H272 | 109.4° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | S13 | C15 | O16 | 111.5° | 136.7° |
| O14 | S13 | C15 | C12 | 130.1° | 111.6° |
| O14 | S13 | O16 | C12 | 118.6° | 116.7° |
| O14 | S13 | C12 | C11 | 12.7° | 153.9° |
| O14 | S13 | C12 | C17 | 168.2° | 25.8° |
| O14 | S13 | C15 | H151 | 180.0° | 68.4° |
| O14 | S13 | C15 | H152 | 60.0° | 171.6° |
| O14 | S13 | C15 | H153 | 60.0° | 51.6° |
| C15 | S13 | O16 | C12 | 120.4° | 111.7° |
| C15 | S13 | C12 | C11 | 143.4° | 90.0° |
| C15 | S13 | C12 | C17 | 37.6° | 90.2° |
| S13 | C15 | H151 | H152 | 120.0° | 120.0° |
| S13 | C15 | H151 | H153 | 120.0° | 120.0° |
| S13 | C15 | H152 | H153 | 120.0° | 120.0° |
| O16 | S13 | C12 | C11 | 96.1° | 26.1° |
| O16 | S13 | C12 | C17 | 83.0° | 153.7° |
| O16 | S13 | C15 | H151 | 68.5° | 68.4° |
| O16 | S13 | C15 | H152 | 51.5° | 51.6° |
| O16 | S13 | C15 | H153 | 171.5° | 171.6° |
| S13 | C12 | C11 | C17 | 179.1° | 179.8° |
| S13 | C12 | C11 | C10 | 179.0° | 180.0° |
| S13 | C12 | C17 | C18 | 179.0° | 179.8° |
| S13 | C12 | C11 | H111 | 1.0° | 0.0° |
| S13 | C12 | C17 | H171 | 1.0° | 0.3° |
| C12 | S13 | C15 | H151 | 49.9° | 180.0° |
| C12 | S13 | C15 | H152 | 169.9° | 60.0° |
| C12 | S13 | C15 | H153 | 70.1° | 60.0° |
| C27 | N26 | C25 | C02 | 180.0° | 179.9° |
| C27 | N26 | C25 | C09 | 179.1° | 180.0° |
| C27 | N26 | C02 | O01 | 0.3° | 0.1° |
| C27 | N26 | C02 | C03 | 180.0° | 180.0° |
| C27 | N26 | C25 | H251 | 0.8° | 0.2° |
| N26 | C27 | H273 | H272 | 120.0° | 119.9° |
| N26 | C27 | H273 | H271 | 120.0° | 120.0° |
| N26 | C27 | H272 | H271 | 120.0° | 120.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C17 | C18 | 0.0° | 0.0° |
| C12 | C11 | C10 | C09 | 179.1° | 180.0° |
| C12 | C11 | C10 | C19 | 0.1° | 0.4° |
| C11 | C12 | C17 | H171 | 180.0° | 179.9° |
| C17 | C12 | C11 | C10 | 0.1° | 0.2° |
| C12 | C17 | C18 | H171 | 180.0° | 179.9° |
| C12 | C17 | C18 | C19 | 0.0° | 0.0° |
| C12 | C17 | C18 | H181 | 180.0° | 179.7° |
| C17 | C12 | C11 | H111 | 179.9° | 179.7° |
| C11 | C10 | C09 | C25 | 61.8° | 105.0° |
| C11 | C10 | C09 | C19 | 179.1° | 179.6° |
| C11 | C10 | C09 | C08 | 114.8° | 75.0° |
| C11 | C10 | C19 | C18 | 0.1° | 0.5° |
| C11 | C10 | C19 | O20 | 179.5° | 179.5° |
| N26 | C25 | C09 | H251 | 180.0° | 179.8° |
| N26 | C25 | C09 | C10 | 178.3° | 179.9° |
| N26 | C25 | C09 | C08 | 1.7° | 0.0° |
| C25 | N26 | C02 | O01 | 179.7° | 180.0° |
| C25 | N26 | C02 | C03 | 0.0° | 0.1° |
| C25 | N26 | C27 | H273 | 180.0° | 90.0° |
| C25 | N26 | C27 | H272 | 60.0° | 150.0° |
| C25 | N26 | C27 | H271 | 60.0° | 30.0° |
| C09 | C25 | N26 | C02 | 0.8° | 0.1° |
| C25 | C09 | C10 | C08 | 176.6° | 179.9° |
| C25 | C09 | C10 | C19 | 119.1° | 74.5° |
| C25 | C09 | C08 | C03 | 1.7° | 0.0° |
| C25 | C09 | C08 | C07 | 179.3° | 180.0° |
| N26 | C02 | O01 | C03 | 179.7° | 179.9° |
| N26 | C02 | C03 | C08 | 0.1° | 0.1° |
| N26 | C02 | C03 | C04 | 179.9° | 179.9° |
| C02 | N26 | C25 | H251 | 179.2° | 179.7° |
| C02 | N26 | C27 | H273 | 0.0° | 90.1° |
| C02 | N26 | C27 | H272 | 120.0° | 29.9° |
| C02 | N26 | C27 | H271 | 120.0° | 149.9° |
| C17 | C18 | C19 | C10 | 0.0° | 0.3° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | O20 | 179.6° | 179.7° |
| C09 | C10 | C19 | C18 | 179.0° | 180.0° |
| C09 | C10 | C19 | O20 | 1.4° | 0.1° |
| C10 | C09 | C08 | C03 | 178.2° | 179.9° |
| C10 | C09 | C08 | C07 | 2.8° | 0.0° |
| C09 | C10 | C11 | H111 | 0.9° | 0.1° |
| C10 | C09 | C25 | H251 | 1.7° | 0.3° |
| C19 | C10 | C09 | C08 | 64.3° | 105.4° |
| C10 | C19 | C18 | O20 | 179.6° | 179.9° |
| C10 | C19 | O20 | C21 | 162.2° | 180.0° |
| C10 | C19 | C18 | H181 | 180.0° | 179.9° |
| C19 | C10 | C11 | H111 | 179.9° | 179.5° |
| C09 | C08 | C03 | C02 | 0.8° | 0.0° |
| C09 | C08 | C03 | C07 | 179.1° | 180.0° |
| C09 | C08 | C03 | C04 | 179.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.1° | 180.0° |
| C08 | C09 | C25 | H251 | 178.3° | 179.7° |
| C09 | C08 | C07 | H071 | 1.0° | 0.0° |
| O01 | C02 | C03 | C08 | 179.7° | 180.0° |
| O01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C02 | C03 | C08 | C04 | 179.8° | 180.0° |
| C02 | C03 | C08 | C07 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C02 | C03 | C04 | H041 | 0.3° | 0.0° |
| C18 | C19 | O20 | C21 | 17.4° | 0.1° |
| C19 | C18 | C17 | H171 | 180.0° | 179.9° |
| C19 | O20 | C21 | C22 | 157.2° | 180.0° |
| O20 | C19 | C18 | H181 | 0.4° | 0.0° |
| C19 | O20 | C21 | H211 | 83.0° | 59.9° |
| C19 | O20 | C21 | H212 | 37.3° | 60.0° |
| C03 | C08 | C07 | C06 | 0.0° | 0.0° |
| C08 | C03 | C04 | C05 | 0.1° | 0.0° |
| C08 | C03 | C04 | H041 | 179.9° | 179.9° |
| C03 | C08 | C07 | H071 | 180.0° | 180.0° |
| C07 | C08 | C03 | C04 | 0.0° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H061 | 179.8° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.7° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| O20 | C21 | C22 | H211 | 119.8° | 120.1° |
| O20 | C21 | C22 | H212 | 119.9° | 120.0° |
| O20 | C21 | C22 | C23 | 66.2° | 175.0° |
| O20 | C21 | C22 | C24 | 133.2° | 116.4° |
| O20 | C21 | C22 | H221 | 78.3° | 29.3° |
| O20 | C21 | H211 | H212 | 120.5° | 120.0° |
| C06 | C05 | C04 | H041 | 179.7° | 179.9° |
| C05 | C06 | C07 | H071 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 107.8° | 107.5° |
| C21 | C22 | C23 | H221 | 144.3° | 145.1° |
| C21 | C22 | C24 | H221 | 148.4° | 145.0° |
| C22 | C21 | H211 | H212 | 120.5° | 119.9° |
| C21 | C22 | C23 | H232 | 142.7° | 145.0° |
| C21 | C22 | C23 | H231 | 1.7° | 0.1° |
| C21 | C22 | C24 | H242 | 5.8° | 0.0° |
| C21 | C22 | C24 | H241 | 147.0° | 145.0° |
| C23 | C22 | C24 | H221 | 108.0° | 107.4° |
| C22 | C23 | C24 | H232 | 109.5° | 107.5° |
| C22 | C23 | C24 | H231 | 109.5° | 107.4° |
| C23 | C22 | C21 | H211 | 53.7° | 64.9° |
| C23 | C22 | C21 | H212 | 174.0° | 55.0° |
| C22 | C23 | H232 | H231 | 144.7° | 145.6° |
| C23 | C22 | C24 | H242 | 109.4° | 107.5° |
| C23 | C22 | C24 | H241 | 109.4° | 107.5° |
| C24 | C22 | C21 | H211 | 13.4° | 3.7° |
| C24 | C22 | C21 | H212 | 106.9° | 123.6° |
| C22 | C24 | H242 | H241 | 144.9° | 145.7° |
| C24 | C23 | H232 | H231 | 144.7° | 145.7° |
| C23 | C24 | H242 | H241 | 144.8° | 145.7° |
| H221 | C22 | C21 | H211 | 161.8° | 149.3° |
| H221 | C22 | C21 | H212 | 41.5° | 90.7° |
| H221 | C22 | C23 | H232 | 1.6° | 0.1° |
| H221 | C22 | C23 | H231 | 142.6° | 145.0° |
| H221 | C22 | C24 | H242 | 142.5° | 145.1° |
| H221 | C22 | C24 | H241 | 1.3° | 0.0° |
| H181 | C18 | C17 | H171 | 0.0° | 0.4° |
| H232 | C23 | C24 | H242 | 141.1° | 145.0° |
| H232 | C23 | C24 | H241 | 0.0° | 0.0° |
| H231 | C23 | C24 | H242 | 0.1° | 0.0° |
| H231 | C23 | C24 | H241 | 141.1° | 145.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.3° | 0.0° |
| H051 | C05 | C06 | H061 | 0.3° | 0.0° |
| H061 | C06 | C07 | H071 | 0.2° | 0.0° |
| H273 | C27 | H272 | H271 | 120.0° | 120.1° |
