U7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | S25 | doub | 1.42Å | 1.46Å | |
| O28 | S25 | doub | 1.42Å | 1.44Å | |
| S25 | C27 | sing | 1.81Å | 1.81Å | |
| S25 | C24 | sing | 1.76Å | 1.81Å | |
| C32 | N31 | sing | 1.47Å | 1.44Å | |
| C24 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | N31 | sing | 1.36Å | 1.43Å | |
| C30 | C17 | doub | 1.35Å | 1.49Å | |
| N31 | C02 | sing | 1.35Å | 1.46Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.51Å | |
| C18 | C19 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.52Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | C03 | sing | 1.47Å | 1.55Å | |
| C22 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.39Å | |
| C16 | C03 | doub | 1.41Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.51Å | |
| N14 | C07 | sing | 1.35Å | 1.32Å | Aromatic |
| N14 | N13 | doub | 1.29Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.37Å | 1.38Å | Aromatic |
| N13 | N09 | sing | 1.29Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.35Å | 1.30Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| F12 | C11 | sing | 1.40Å | 1.37Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | S25 | O28 | 105.7° | 121.0° |
| O26 | S25 | C27 | 110.1° | 110.6° |
| O26 | S25 | C24 | 111.4° | 104.3° |
| O28 | S25 | C27 | 110.6° | 110.6° |
| O28 | S25 | C24 | 112.2° | 104.3° |
| C27 | S25 | C24 | 106.9° | 104.5° |
| S25 | C27 | H273 | 109.5° | 109.5° |
| S25 | C27 | H272 | 109.5° | 109.5° |
| S25 | C27 | H271 | 109.5° | 109.5° |
| S25 | C24 | C29 | 120.3° | 119.9° |
| S25 | C24 | C23 | 119.0° | 119.9° |
| C32 | N31 | C30 | 117.7° | 118.8° |
| C32 | N31 | C02 | 121.3° | 118.8° |
| N31 | C32 | H323 | 109.5° | 109.5° |
| N31 | C32 | H321 | 109.4° | 109.4° |
| N31 | C32 | H322 | 109.4° | 109.5° |
| C29 | C24 | C23 | 120.7° | 120.2° |
| C24 | C29 | C18 | 119.3° | 119.9° |
| C24 | C29 | H291 | 120.3° | 120.0° |
| C24 | C23 | C22 | 119.5° | 120.3° |
| C24 | C23 | H231 | 120.3° | 119.8° |
| C29 | C18 | C17 | 118.8° | 120.1° |
| C29 | C18 | C19 | 120.9° | 119.7° |
| C18 | C29 | H291 | 120.3° | 120.1° |
| N31 | C30 | C17 | 120.1° | 122.2° |
| C30 | N31 | C02 | 121.0° | 122.4° |
| N31 | C30 | H301 | 120.0° | 118.9° |
| C30 | C17 | C18 | 117.4° | 120.4° |
| C30 | C17 | C16 | 119.2° | 119.2° |
| C17 | C30 | H301 | 119.9° | 119.0° |
| N31 | C02 | O01 | 120.6° | 120.2° |
| N31 | C02 | C03 | 118.9° | 119.6° |
| C23 | C22 | C19 | 120.2° | 120.1° |
| C23 | C22 | H221 | 119.9° | 119.9° |
| C22 | C23 | H231 | 120.2° | 119.9° |
| C17 | C18 | C19 | 120.3° | 120.2° |
| C18 | C17 | C16 | 123.3° | 120.4° |
| C18 | C19 | C22 | 119.5° | 119.7° |
| C18 | C19 | O20 | 117.0° | 120.1° |
| C17 | C16 | C03 | 120.5° | 118.3° |
| C17 | C16 | C15 | 119.9° | 121.9° |
| O01 | C02 | C03 | 120.4° | 120.2° |
| C02 | C03 | C16 | 120.3° | 118.3° |
| C02 | C03 | C04 | 118.4° | 121.8° |
| C22 | C19 | O20 | 123.6° | 120.1° |
| C19 | C22 | H221 | 119.9° | 120.0° |
| C19 | O20 | C21 | 117.1° | 117.0° |
| C03 | C16 | C15 | 119.7° | 119.8° |
| C16 | C03 | C04 | 121.3° | 119.9° |
| C16 | C15 | C06 | 119.1° | 119.3° |
| C16 | C15 | H151 | 120.5° | 120.4° |
| C03 | C04 | C05 | 119.1° | 119.8° |
| C03 | C04 | H041 | 120.4° | 120.1° |
| C15 | C06 | C05 | 121.4° | 120.4° |
| C15 | C06 | C07 | 118.6° | 119.8° |
| C06 | C15 | H151 | 120.4° | 120.3° |
| C04 | C05 | C06 | 119.5° | 120.7° |
| C05 | C04 | H041 | 120.4° | 120.1° |
| C04 | C05 | H051 | 120.3° | 119.6° |
| O20 | C21 | H213 | 109.5° | 109.4° |
| O20 | C21 | H211 | 109.4° | 109.5° |
| O20 | C21 | H212 | 109.5° | 109.4° |
| C05 | C06 | C07 | 120.0° | 119.8° |
| C06 | C05 | H051 | 120.3° | 119.7° |
| C06 | C07 | N14 | 125.6° | 126.9° |
| C06 | C07 | C08 | 126.0° | 126.9° |
| C07 | N14 | N13 | 107.4° | 108.8° |
| N14 | C07 | C08 | 108.4° | 106.2° |
| N14 | N13 | N09 | 107.6° | 110.5° |
| C07 | C08 | N09 | 107.3° | 106.0° |
| C07 | C08 | H081 | 126.4° | 127.0° |
| N13 | N09 | C08 | 109.4° | 108.5° |
| N13 | N09 | C10 | 125.1° | 125.7° |
| C08 | N09 | C10 | 125.5° | 125.7° |
| N09 | C08 | H081 | 126.4° | 127.0° |
| N09 | C10 | C11 | 112.0° | 109.4° |
| N09 | C10 | H102 | 108.8° | 109.5° |
| N09 | C10 | H101 | 108.8° | 109.5° |
| C10 | C11 | F12 | 109.4° | 109.5° |
| C11 | C10 | H102 | 108.8° | 109.5° |
| C11 | C10 | H101 | 108.8° | 109.4° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| F12 | C11 | H111 | 109.5° | 109.4° |
| F12 | C11 | H112 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.5° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.4° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H323 | C32 | H321 | 109.5° | 109.5° |
| H323 | C32 | H322 | 109.5° | 109.4° |
| H321 | C32 | H322 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | S25 | O28 | C27 | 119.1° | 131.5° |
| O26 | S25 | O28 | C24 | 121.7° | 116.7° |
| O26 | S25 | C27 | C24 | 121.2° | 111.6° |
| O26 | S25 | C24 | C29 | 5.7° | 153.9° |
| O26 | S25 | C24 | C23 | 175.8° | 26.3° |
| O26 | S25 | C27 | H273 | 180.0° | 68.3° |
| O26 | S25 | C27 | H272 | 60.0° | 171.6° |
| O26 | S25 | C27 | H271 | 60.0° | 51.6° |
| O28 | S25 | C27 | C24 | 122.4° | 111.6° |
| O28 | S25 | C24 | C29 | 124.0° | 26.1° |
| O28 | S25 | C24 | C23 | 57.4° | 154.1° |
| O28 | S25 | C27 | H273 | 63.6° | 68.4° |
| O28 | S25 | C27 | H272 | 176.4° | 51.7° |
| O28 | S25 | C27 | H271 | 56.5° | 171.7° |
| C27 | S25 | C24 | C29 | 114.6° | 90.0° |
| C27 | S25 | C24 | C23 | 64.0° | 89.8° |
| S25 | C27 | H273 | H272 | 120.0° | 120.1° |
| S25 | C27 | H273 | H271 | 120.0° | 120.0° |
| S25 | C27 | H272 | H271 | 120.0° | 120.0° |
| S25 | C24 | C29 | C23 | 178.6° | 179.8° |
| S25 | C24 | C29 | C18 | 178.8° | 180.0° |
| S25 | C24 | C23 | C22 | 179.2° | 179.7° |
| S25 | C24 | C23 | H231 | 0.8° | 0.2° |
| C24 | S25 | C27 | H273 | 58.8° | 180.0° |
| C24 | S25 | C27 | H272 | 61.2° | 60.0° |
| C24 | S25 | C27 | H271 | 178.9° | 60.0° |
| S25 | C24 | C29 | H291 | 1.2° | 0.3° |
| C32 | N31 | C30 | C02 | 179.7° | 180.0° |
| C32 | N31 | C30 | C17 | 179.8° | 180.0° |
| C32 | N31 | C02 | O01 | 0.1° | 0.1° |
| C32 | N31 | C02 | C03 | 180.0° | 180.0° |
| C32 | N31 | C30 | H301 | 0.2° | 0.0° |
| N31 | C32 | H323 | H321 | 120.0° | 120.0° |
| N31 | C32 | H323 | H322 | 120.0° | 120.0° |
| N31 | C32 | H321 | H322 | 119.9° | 120.0° |
| C24 | C29 | C18 | H291 | 180.0° | 179.8° |
| C29 | C24 | C23 | C22 | 0.7° | 0.1° |
| C24 | C29 | C18 | C17 | 179.6° | 179.9° |
| C24 | C29 | C18 | C19 | 0.4° | 0.4° |
| C29 | C24 | C23 | H231 | 179.4° | 180.0° |
| C23 | C24 | C29 | C18 | 0.2° | 0.2° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C24 | C23 | C22 | C19 | 0.5° | 0.1° |
| C24 | C23 | C22 | H221 | 179.5° | 179.7° |
| C23 | C24 | C29 | H291 | 179.8° | 180.0° |
| C29 | C18 | C17 | C30 | 64.9° | 105.5° |
| C29 | C18 | C17 | C19 | 179.1° | 179.6° |
| C29 | C18 | C17 | C16 | 114.1° | 74.6° |
| C29 | C18 | C19 | C22 | 0.6° | 0.4° |
| C29 | C18 | C19 | O20 | 179.4° | 179.5° |
| N31 | C30 | C17 | H301 | 180.0° | 179.9° |
| N31 | C30 | C17 | C18 | 179.2° | 179.9° |
| N31 | C30 | C17 | C16 | 0.2° | 0.1° |
| C30 | N31 | C02 | O01 | 179.8° | 179.9° |
| C30 | N31 | C02 | C03 | 0.3° | 0.0° |
| C30 | N31 | C32 | H323 | 180.0° | 90.0° |
| C30 | N31 | C32 | H321 | 60.0° | 150.0° |
| C30 | N31 | C32 | H322 | 60.0° | 30.0° |
| C17 | C30 | N31 | C02 | 0.1° | 0.0° |
| C30 | C17 | C18 | C16 | 179.0° | 179.9° |
| C30 | C17 | C18 | C19 | 114.2° | 74.9° |
| C30 | C17 | C16 | C03 | 0.3° | 0.1° |
| C30 | C17 | C16 | C15 | 180.0° | 180.0° |
| N31 | C02 | O01 | C03 | 179.9° | 179.9° |
| N31 | C02 | C03 | C16 | 0.2° | 0.0° |
| N31 | C02 | C03 | C04 | 179.8° | 179.9° |
| C02 | N31 | C30 | H301 | 179.9° | 179.9° |
| C02 | N31 | C32 | H323 | 0.3° | 90.0° |
| C02 | N31 | C32 | H321 | 119.7° | 30.0° |
| C02 | N31 | C32 | H322 | 120.3° | 150.0° |
| C23 | C22 | C19 | C18 | 0.2° | 0.2° |
| C23 | C22 | C19 | H221 | 180.0° | 179.8° |
| C23 | C22 | C19 | O20 | 179.9° | 179.8° |
| C17 | C18 | C19 | C22 | 179.7° | 180.0° |
| C17 | C18 | C19 | O20 | 0.3° | 0.1° |
| C18 | C17 | C16 | C03 | 179.2° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.1° |
| C17 | C18 | C29 | H291 | 0.4° | 0.2° |
| C18 | C17 | C30 | H301 | 0.8° | 0.1° |
| C19 | C18 | C17 | C16 | 66.8° | 105.0° |
| C18 | C19 | C22 | O20 | 180.0° | 180.0° |
| C18 | C19 | O20 | C21 | 177.3° | 180.0° |
| C18 | C19 | C22 | H221 | 179.8° | 179.9° |
| C19 | C18 | C29 | H291 | 179.6° | 179.8° |
| C17 | C16 | C03 | C02 | 0.1° | 0.0° |
| C17 | C16 | C03 | C15 | 179.7° | 179.9° |
| C17 | C16 | C03 | C04 | 179.9° | 180.0° |
| C17 | C16 | C15 | C06 | 179.5° | 179.9° |
| C17 | C16 | C15 | H151 | 0.5° | 0.2° |
| C16 | C17 | C30 | H301 | 179.8° | 180.0° |
| O01 | C02 | C03 | C16 | 179.9° | 179.9° |
| O01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C03 | C16 | C04 | 180.0° | 180.0° |
| C02 | C03 | C16 | C15 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 180.0° | 179.8° |
| C02 | C03 | C04 | H041 | 0.0° | 0.0° |
| C22 | C19 | O20 | C21 | 2.8° | 0.0° |
| C19 | C22 | C23 | H231 | 179.6° | 180.0° |
| C19 | O20 | C21 | H213 | 180.0° | 60.0° |
| C19 | O20 | C21 | H211 | 60.0° | 180.0° |
| C19 | O20 | C21 | H212 | 60.0° | 60.0° |
| O20 | C19 | C22 | H221 | 0.1° | 0.0° |
| C03 | C16 | C15 | C06 | 0.2° | 0.0° |
| C16 | C03 | C04 | C05 | 0.0° | 0.1° |
| C03 | C16 | C15 | H151 | 179.8° | 179.7° |
| C16 | C03 | C04 | H041 | 179.9° | 180.0° |
| C15 | C16 | C03 | C04 | 0.1° | 0.1° |
| C16 | C15 | C06 | H151 | 180.0° | 179.7° |
| C16 | C15 | C06 | C05 | 0.8° | 0.3° |
| C16 | C15 | C06 | C07 | 179.1° | 179.7° |
| C03 | C04 | C05 | H041 | 180.0° | 179.8° |
| C03 | C04 | C05 | C06 | 0.6° | 0.4° |
| C03 | C04 | C05 | H051 | 179.4° | 180.0° |
| C15 | C06 | C05 | C04 | 1.0° | 0.5° |
| C15 | C06 | C05 | C07 | 178.3° | 180.0° |
| C15 | C06 | C07 | N14 | 1.1° | 0.4° |
| C15 | C06 | C07 | C08 | 179.7° | 180.0° |
| C15 | C06 | C05 | H051 | 179.1° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 179.6° |
| C04 | C05 | C06 | C07 | 179.2° | 179.5° |
| O20 | C21 | H213 | H211 | 120.0° | 120.0° |
| O20 | C21 | H213 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C05 | C06 | C07 | N14 | 177.2° | 179.7° |
| C05 | C06 | C07 | C08 | 1.4° | 0.1° |
| C05 | C06 | C15 | H151 | 179.2° | 180.0° |
| C06 | C05 | C04 | H041 | 179.4° | 179.8° |
| C06 | C07 | N14 | C08 | 178.8° | 179.7° |
| C06 | C07 | N14 | N13 | 179.0° | 179.9° |
| C06 | C07 | C08 | N09 | 179.4° | 179.9° |
| C07 | C06 | C15 | H151 | 0.9° | 0.0° |
| C07 | C06 | C05 | H051 | 0.8° | 0.1° |
| C06 | C07 | C08 | H081 | 0.7° | 0.0° |
| C07 | N14 | N13 | N09 | 0.2° | 0.5° |
| N14 | C07 | C08 | N09 | 0.6° | 0.3° |
| N14 | C07 | C08 | H081 | 179.4° | 179.7° |
| N13 | N14 | C07 | C08 | 0.3° | 0.5° |
| N14 | N13 | N09 | C08 | 0.5° | 0.3° |
| N14 | N13 | N09 | C10 | 179.7° | 179.8° |
| C07 | C08 | N09 | N13 | 0.7° | 0.0° |
| C07 | C08 | N09 | H081 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 179.9° | 179.9° |
| N13 | N09 | C08 | C10 | 179.2° | 179.9° |
| N13 | N09 | C10 | C11 | 148.8° | 55.0° |
| N13 | N09 | C10 | H102 | 90.8° | 175.0° |
| N13 | N09 | C10 | H101 | 28.4° | 64.9° |
| N13 | N09 | C08 | H081 | 179.3° | 180.0° |
| C08 | N09 | C10 | C11 | 32.2° | 125.1° |
| C08 | N09 | C10 | H102 | 88.2° | 5.1° |
| C08 | N09 | C10 | H101 | 152.5° | 115.0° |
| N09 | C10 | C11 | H102 | 120.4° | 120.0° |
| N09 | C10 | C11 | H101 | 120.4° | 119.9° |
| N09 | C10 | C11 | F12 | 98.3° | 180.0° |
| N09 | C10 | H102 | H101 | 118.8° | 120.0° |
| C10 | N09 | C08 | H081 | 0.1° | 0.1° |
| N09 | C10 | C11 | H111 | 141.7° | 60.0° |
| N09 | C10 | C11 | H112 | 21.7° | 60.0° |
| C10 | C11 | F12 | H111 | 120.0° | 120.0° |
| C10 | C11 | F12 | H112 | 120.0° | 120.1° |
| C11 | C10 | H102 | H101 | 118.8° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.1° |
| F12 | C11 | C10 | H102 | 22.1° | 60.0° |
| F12 | C11 | C10 | H101 | 141.3° | 60.1° |
| F12 | C11 | H111 | H112 | 120.0° | 119.9° |
| H102 | C10 | C11 | H111 | 97.9° | 60.0° |
| H102 | C10 | C11 | H112 | 142.1° | 180.0° |
| H101 | C10 | C11 | H111 | 21.4° | 180.0° |
| H101 | C10 | C11 | H112 | 98.7° | 60.0° |
| H213 | C21 | H211 | H212 | 120.0° | 120.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.2° |
| H041 | C04 | C05 | H051 | 0.6° | 0.2° |
| H273 | C27 | H272 | H271 | 120.0° | 119.9° |
| H323 | C32 | H321 | H322 | 120.0° | 120.0° |
