XQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C27 | sing | 1.43Å | 1.41Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.54Å | 1.53Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| O42 | C18 | doub | 1.21Å | 1.18Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C24 | N19 | sing | 1.47Å | 1.46Å | |
| C02 | C04 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| N22 | C21 | sing | 1.47Å | 1.45Å | |
| N22 | C25 | sing | 1.35Å | 1.48Å | |
| C26 | C25 | sing | 1.51Å | 1.54Å | |
| C26 | N29 | sing | 1.47Å | 1.45Å | |
| C18 | N19 | sing | 1.35Å | 1.47Å | |
| C18 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C25 | O41 | doub | 1.21Å | 1.18Å | |
| C05 | N06 | sing | 1.46Å | 1.47Å | |
| N29 | S30 | sing | 1.66Å | 1.71Å | |
| N06 | C07 | sing | 1.35Å | 1.47Å | |
| O31 | S30 | doub | 1.42Å | 1.47Å | |
| S30 | O40 | doub | 1.42Å | 1.46Å | |
| S30 | C32 | sing | 1.76Å | 1.84Å | |
| O17 | C07 | doub | 1.22Å | 1.18Å | |
| C07 | C08 | sing | 1.47Å | 1.54Å | |
| C39 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | CL34 | sing | 1.74Å | 1.78Å | |
| C33 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | CL37 | sing | 1.74Å | 1.79Å | |
| C08 | C09 | doub | 1.34Å | 1.44Å | Aromatic |
| C08 | S16 | sing | 1.75Å | 1.68Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.50Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.68Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C27 | C26 | 108.3° | 109.5° |
| O28 | C27 | H272 | 109.8° | 109.5° |
| O28 | C27 | H271 | 109.7° | 109.5° |
| C27 | O28 | H281 | 109.5° | 114.0° |
| C27 | C26 | C25 | 110.1° | 109.5° |
| C27 | C26 | N29 | 109.2° | 109.5° |
| C27 | C26 | H261 | 109.3° | 109.5° |
| C26 | C27 | H272 | 109.7° | 109.5° |
| C26 | C27 | H271 | 109.7° | 109.4° |
| C24 | C23 | N22 | 112.6° | 108.7° |
| C23 | C24 | N19 | 114.3° | 108.6° |
| C23 | C24 | H242 | 108.3° | 109.6° |
| C23 | C24 | H241 | 108.2° | 110.0° |
| C24 | C23 | H231 | 108.7° | 109.6° |
| C24 | C23 | H232 | 108.7° | 109.6° |
| C23 | N22 | C21 | 110.0° | 118.8° |
| C23 | N22 | C25 | 126.0° | 120.6° |
| N22 | C23 | H231 | 108.7° | 109.7° |
| N22 | C23 | H232 | 108.7° | 109.5° |
| O42 | C18 | N19 | 119.5° | 120.0° |
| O42 | C18 | C05 | 120.1° | 120.0° |
| C03 | C02 | C04 | 110.3° | 109.5° |
| C03 | C02 | C01 | 110.7° | 109.5° |
| C03 | C02 | H021 | 108.0° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C24 | N19 | C18 | 123.6° | 120.6° |
| C24 | N19 | C20 | 111.6° | 118.8° |
| N19 | C24 | H242 | 108.2° | 109.6° |
| N19 | C24 | H241 | 108.3° | 109.6° |
| C04 | C02 | C01 | 111.5° | 109.4° |
| C02 | C04 | C05 | 113.3° | 109.4° |
| C04 | C02 | H021 | 108.0° | 109.4° |
| C02 | C04 | H042 | 108.5° | 109.4° |
| C02 | C04 | H041 | 108.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H021 | 108.2° | 109.5° |
| C21 | N22 | C25 | 124.0° | 120.6° |
| N22 | C21 | C20 | 111.4° | 108.6° |
| N22 | C21 | H212 | 109.0° | 109.7° |
| N22 | C21 | H211 | 109.0° | 109.7° |
| N22 | C25 | C26 | 121.3° | 120.0° |
| N22 | C25 | O41 | 119.4° | 120.0° |
| C25 | C26 | N29 | 109.0° | 109.5° |
| C26 | C25 | O41 | 119.3° | 120.0° |
| C25 | C26 | H261 | 109.1° | 109.5° |
| C26 | N29 | S30 | 120.1° | 120.0° |
| N29 | C26 | H261 | 110.2° | 109.4° |
| C26 | N29 | H291 | 106.8° | 120.0° |
| N19 | C18 | C05 | 120.4° | 120.0° |
| C18 | N19 | C20 | 124.7° | 120.6° |
| C18 | C05 | C04 | 110.9° | 109.4° |
| C18 | C05 | N06 | 106.4° | 109.5° |
| C18 | C05 | H051 | 109.8° | 109.4° |
| C04 | C05 | N06 | 109.3° | 109.5° |
| C05 | C04 | H042 | 108.5° | 109.5° |
| C05 | C04 | H041 | 108.5° | 109.5° |
| C04 | C05 | H051 | 109.8° | 109.5° |
| N19 | C20 | C21 | 112.7° | 108.8° |
| N19 | C20 | H202 | 108.6° | 109.6° |
| N19 | C20 | H201 | 108.6° | 109.6° |
| C21 | C20 | H202 | 108.7° | 109.6° |
| C21 | C20 | H201 | 108.7° | 109.6° |
| C20 | C21 | H212 | 109.0° | 109.6° |
| C20 | C21 | H211 | 109.0° | 109.6° |
| C05 | N06 | C07 | 121.9° | 120.0° |
| N06 | C05 | H051 | 110.6° | 109.5° |
| C05 | N06 | H061 | 119.0° | 120.0° |
| N29 | S30 | O31 | 111.1° | 106.4° |
| N29 | S30 | O40 | 111.4° | 106.4° |
| N29 | S30 | C32 | 110.4° | 107.3° |
| S30 | N29 | H291 | 106.7° | 120.0° |
| N06 | C07 | O17 | 120.9° | 120.0° |
| N06 | C07 | C08 | 118.5° | 120.0° |
| C07 | N06 | H061 | 119.0° | 120.1° |
| O31 | S30 | O40 | 101.0° | 123.1° |
| O31 | S30 | C32 | 111.1° | 106.4° |
| O40 | S30 | C32 | 111.5° | 106.4° |
| S30 | C32 | C39 | 119.3° | 120.0° |
| S30 | C32 | C33 | 120.7° | 120.0° |
| O17 | C07 | C08 | 120.6° | 120.0° |
| C07 | C08 | C09 | 124.7° | 124.7° |
| C07 | C08 | S16 | 126.3° | 124.7° |
| C32 | C39 | C38 | 120.2° | 120.0° |
| C39 | C32 | C33 | 120.0° | 120.0° |
| C32 | C39 | H391 | 119.9° | 120.0° |
| C39 | C38 | C36 | 119.8° | 120.0° |
| C39 | C38 | H381 | 120.1° | 120.0° |
| C38 | C39 | H391 | 119.9° | 120.0° |
| C32 | C33 | CL34 | 120.4° | 120.0° |
| C32 | C33 | C35 | 119.8° | 120.0° |
| C38 | C36 | C35 | 120.1° | 120.0° |
| C38 | C36 | CL37 | 119.8° | 120.0° |
| C36 | C38 | H381 | 120.1° | 120.0° |
| CL34 | C33 | C35 | 119.8° | 120.0° |
| C33 | C35 | C36 | 120.1° | 120.0° |
| C33 | C35 | H351 | 120.0° | 120.1° |
| C35 | C36 | CL37 | 120.1° | 120.0° |
| C36 | C35 | H351 | 120.0° | 119.9° |
| C09 | C08 | S16 | 109.0° | 110.6° |
| C08 | C09 | C10 | 109.0° | 115.6° |
| C08 | C09 | H091 | 125.5° | 122.2° |
| C08 | S16 | C15 | 99.5° | 91.6° |
| C09 | C10 | C15 | 115.2° | 112.5° |
| C09 | C10 | C11 | 124.6° | 128.9° |
| C10 | C09 | H091 | 125.5° | 122.2° |
| S16 | C15 | C10 | 107.4° | 109.6° |
| S16 | C15 | C14 | 132.7° | 130.5° |
| C15 | C10 | C11 | 120.1° | 118.6° |
| C10 | C15 | C14 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.9° | 120.5° |
| C10 | C11 | H111 | 120.0° | 119.8° |
| C15 | C14 | C13 | 120.0° | 120.2° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.7° |
| C12 | C11 | H111 | 120.0° | 119.8° |
| C11 | C12 | H121 | 120.0° | 119.7° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H131 | 119.9° | 119.9° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.0° | 119.6° |
| H202 | C20 | H201 | 109.5° | 109.6° |
| H212 | C21 | H211 | 109.5° | 109.6° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.7° |
| H272 | C27 | H271 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C27 | C26 | H272 | 119.8° | 120.0° |
| O28 | C27 | C26 | H271 | 119.8° | 120.0° |
| O28 | C27 | C26 | C25 | 69.1° | 54.4° |
| O28 | C27 | C26 | N29 | 50.5° | 65.6° |
| O28 | C27 | C26 | H261 | 171.1° | 174.4° |
| O28 | C27 | H272 | H271 | 120.5° | 120.0° |
| C27 | C26 | C25 | N22 | 70.3° | 78.9° |
| C27 | C26 | C25 | N29 | 119.7° | 120.0° |
| C27 | C26 | C25 | H261 | 119.9° | 120.0° |
| C27 | C26 | N29 | H261 | 120.0° | 120.0° |
| C27 | C26 | C25 | O41 | 109.9° | 101.0° |
| C27 | C26 | N29 | S30 | 156.0° | 96.3° |
| C26 | C27 | H272 | H271 | 120.5° | 120.0° |
| C26 | C27 | O28 | H281 | 180.0° | 179.9° |
| C27 | C26 | N29 | H291 | 82.5° | 83.8° |
| C24 | C23 | N22 | H231 | 120.5° | 119.8° |
| C24 | C23 | N22 | H232 | 120.5° | 119.7° |
| C23 | C24 | N19 | H242 | 120.7° | 119.7° |
| C23 | C24 | N19 | H241 | 120.7° | 120.1° |
| C24 | C23 | N22 | C21 | 54.2° | 55.2° |
| C24 | C23 | N22 | C25 | 125.8° | 124.9° |
| C23 | C24 | N19 | C18 | 133.4° | 124.9° |
| C23 | C24 | N19 | C20 | 47.1° | 55.1° |
| C23 | C24 | H242 | H241 | 117.8° | 120.7° |
| C24 | C23 | H231 | H232 | 118.6° | 120.5° |
| N22 | C23 | C24 | N19 | 49.8° | 49.3° |
| C23 | N22 | C21 | C25 | 180.0° | 180.0° |
| C23 | N22 | C25 | C26 | 0.2° | 175.0° |
| C23 | N22 | C21 | C20 | 57.7° | 55.2° |
| C23 | N22 | C25 | O41 | 180.0° | 5.0° |
| C23 | N22 | C21 | H212 | 62.6° | 64.5° |
| C23 | N22 | C21 | H211 | 178.0° | 175.0° |
| N22 | C23 | C24 | H242 | 70.9° | 70.4° |
| N22 | C23 | C24 | H241 | 170.6° | 169.2° |
| N22 | C23 | H231 | H232 | 118.6° | 120.3° |
| O42 | C18 | N19 | C24 | 0.1° | 5.3° |
| O42 | C18 | N19 | C05 | 178.9° | 179.9° |
| O42 | C18 | C05 | C04 | 9.6° | 111.6° |
| O42 | C18 | N19 | C20 | 179.4° | 174.6° |
| O42 | C18 | C05 | N06 | 109.2° | 8.4° |
| O42 | C18 | C05 | H051 | 131.1° | 128.4° |
| C03 | C02 | C04 | C01 | 123.4° | 120.0° |
| C03 | C02 | C04 | H021 | 117.9° | 120.0° |
| C03 | C02 | C01 | H021 | 118.1° | 120.1° |
| C03 | C02 | C04 | C05 | 171.6° | 65.0° |
| C03 | C02 | C01 | H011 | 180.0° | 59.9° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H042 | 67.8° | 55.0° |
| C03 | C02 | C04 | H041 | 51.1° | 175.0° |
| C24 | N19 | C18 | C20 | 179.5° | 180.0° |
| C24 | N19 | C18 | C05 | 179.0° | 174.6° |
| C24 | N19 | C20 | C21 | 50.3° | 55.3° |
| C24 | N19 | C20 | H202 | 70.2° | 64.5° |
| C24 | N19 | C20 | H201 | 170.8° | 175.1° |
| N19 | C24 | H242 | H241 | 117.8° | 120.3° |
| N19 | C24 | C23 | H231 | 70.6° | 169.2° |
| N19 | C24 | C23 | H232 | 170.3° | 70.3° |
| C04 | C02 | C01 | H021 | 118.7° | 119.9° |
| C02 | C04 | C05 | C18 | 150.1° | 173.5° |
| C02 | C04 | C05 | H042 | 120.6° | 120.0° |
| C02 | C04 | C05 | H041 | 120.6° | 120.0° |
| C02 | C04 | C05 | N06 | 93.0° | 66.6° |
| C04 | C02 | C01 | H011 | 56.8° | 60.1° |
| C04 | C02 | C01 | H013 | 63.2° | 180.0° |
| C04 | C02 | C01 | H012 | 176.8° | 60.0° |
| C04 | C02 | C03 | H032 | 180.0° | 60.0° |
| C04 | C02 | C03 | H033 | 60.0° | 60.0° |
| C04 | C02 | C03 | H031 | 60.0° | 180.0° |
| C02 | C04 | H042 | H041 | 118.3° | 120.0° |
| C02 | C04 | C05 | H051 | 28.6° | 53.5° |
| C01 | C02 | C04 | C05 | 48.3° | 175.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 56.1° | 60.0° |
| C01 | C02 | C03 | H033 | 63.9° | 180.0° |
| C01 | C02 | C03 | H031 | 176.1° | 60.1° |
| C01 | C02 | C04 | H042 | 168.8° | 65.0° |
| C01 | C02 | C04 | H041 | 72.3° | 55.0° |
| C21 | N22 | C25 | C26 | 179.8° | 5.0° |
| N22 | C21 | C20 | N19 | 56.8° | 49.5° |
| N22 | C21 | C20 | H212 | 120.3° | 119.8° |
| N22 | C21 | C20 | H211 | 120.3° | 119.9° |
| C21 | N22 | C25 | O41 | 0.0° | 174.9° |
| N22 | C21 | C20 | H202 | 63.7° | 70.3° |
| N22 | C21 | C20 | H201 | 177.3° | 169.3° |
| N22 | C21 | H212 | H211 | 119.1° | 120.6° |
| C21 | N22 | C23 | H231 | 66.2° | 175.0° |
| C21 | N22 | C23 | H232 | 174.7° | 64.6° |
| N22 | C25 | C26 | O41 | 179.8° | 180.0° |
| N22 | C25 | C26 | N29 | 170.0° | 161.0° |
| C25 | N22 | C21 | C20 | 122.4° | 124.8° |
| C25 | N22 | C21 | H212 | 117.3° | 115.5° |
| C25 | N22 | C21 | H211 | 2.1° | 5.0° |
| N22 | C25 | C26 | H261 | 49.6° | 41.1° |
| C25 | N22 | C23 | H231 | 113.7° | 5.0° |
| C25 | N22 | C23 | H232 | 5.3° | 115.4° |
| C25 | C26 | N29 | H261 | 119.7° | 120.0° |
| C25 | C26 | N29 | S30 | 83.6° | 143.7° |
| C25 | C26 | C27 | H272 | 171.1° | 65.6° |
| C25 | C26 | C27 | H271 | 50.7° | 174.4° |
| C25 | C26 | N29 | H291 | 37.9° | 36.3° |
| N29 | C26 | C25 | O41 | 9.8° | 19.0° |
| C26 | N29 | S30 | H291 | 121.5° | 180.0° |
| C26 | N29 | S30 | O31 | 89.4° | 49.1° |
| C26 | N29 | S30 | O40 | 158.9° | 178.0° |
| C26 | N29 | S30 | C32 | 34.4° | 64.4° |
| N29 | C26 | C27 | H272 | 69.3° | 174.3° |
| N29 | C26 | C27 | H271 | 170.3° | 54.3° |
| N19 | C18 | C05 | C04 | 171.5° | 68.5° |
| C18 | N19 | C20 | C21 | 130.2° | 124.7° |
| N19 | C18 | C05 | N06 | 69.7° | 171.5° |
| C18 | N19 | C20 | H202 | 109.3° | 115.5° |
| C18 | N19 | C20 | H201 | 9.7° | 4.9° |
| C18 | N19 | C24 | H242 | 105.9° | 115.4° |
| C18 | N19 | C24 | H241 | 12.7° | 4.8° |
| N19 | C18 | C05 | H051 | 50.0° | 51.5° |
| C18 | C05 | C04 | N06 | 117.0° | 120.0° |
| C18 | C05 | C04 | H051 | 121.5° | 120.0° |
| C05 | C18 | N19 | C20 | 0.5° | 5.5° |
| C18 | C05 | N06 | H051 | 119.2° | 120.0° |
| C18 | C05 | N06 | C07 | 120.6° | 155.1° |
| C18 | C05 | C04 | H042 | 29.5° | 53.5° |
| C18 | C05 | C04 | H041 | 89.4° | 66.6° |
| C18 | C05 | N06 | H061 | 59.4° | 25.0° |
| C04 | C05 | N06 | H051 | 121.1° | 120.1° |
| C04 | C05 | N06 | C07 | 119.7° | 85.0° |
| C05 | C04 | C02 | H021 | 70.5° | 55.0° |
| C05 | C04 | H042 | H041 | 118.2° | 120.1° |
| C04 | C05 | N06 | H061 | 60.3° | 95.0° |
| N19 | C20 | C21 | H202 | 120.5° | 119.8° |
| N19 | C20 | C21 | H201 | 120.5° | 119.8° |
| N19 | C20 | H202 | H201 | 118.5° | 120.4° |
| N19 | C20 | C21 | H212 | 63.5° | 70.3° |
| N19 | C20 | C21 | H211 | 177.1° | 169.4° |
| C20 | N19 | C24 | H242 | 73.7° | 64.6° |
| C20 | N19 | C24 | H241 | 167.8° | 175.2° |
| C21 | C20 | H202 | H201 | 118.6° | 120.3° |
| C20 | C21 | H212 | H211 | 119.1° | 120.3° |
| O41 | C25 | C26 | H261 | 130.1° | 139.0° |
| C05 | N06 | C07 | H061 | 180.0° | 180.0° |
| C05 | N06 | C07 | O17 | 0.1° | 0.0° |
| C05 | N06 | C07 | C08 | 179.4° | 180.0° |
| N06 | C05 | C04 | H042 | 146.5° | 173.5° |
| N06 | C05 | C04 | H041 | 27.6° | 53.4° |
| N29 | S30 | O31 | O40 | 118.2° | 122.9° |
| N29 | S30 | O31 | C32 | 123.4° | 114.1° |
| N29 | S30 | O40 | C32 | 123.9° | 114.1° |
| N29 | S30 | C32 | C39 | 95.3° | 116.2° |
| N29 | S30 | C32 | C33 | 84.5° | 64.0° |
| S30 | N29 | C26 | H261 | 36.0° | 23.7° |
| N06 | C07 | O17 | C08 | 179.4° | 180.0° |
| N06 | C07 | C08 | C09 | 12.4° | 180.0° |
| N06 | C07 | C08 | S16 | 167.9° | 0.3° |
| C07 | N06 | C05 | H051 | 1.4° | 35.1° |
| O31 | S30 | O40 | C32 | 118.1° | 122.9° |
| O31 | S30 | C32 | C39 | 28.5° | 2.6° |
| O31 | S30 | C32 | C33 | 151.7° | 177.6° |
| O31 | S30 | N29 | H291 | 149.1° | 130.9° |
| O40 | S30 | C32 | C39 | 140.3° | 130.3° |
| O40 | S30 | C32 | C33 | 39.9° | 49.6° |
| O40 | S30 | N29 | H291 | 37.4° | 2.0° |
| S30 | C32 | C39 | C33 | 179.8° | 179.8° |
| S30 | C32 | C39 | C38 | 180.0° | 179.7° |
| S30 | C32 | C33 | CL34 | 0.1° | 0.0° |
| S30 | C32 | C33 | C35 | 180.0° | 180.0° |
| C32 | S30 | N29 | H291 | 87.1° | 115.6° |
| S30 | C32 | C39 | H391 | 0.0° | 0.1° |
| O17 | C07 | C08 | C09 | 167.1° | 0.0° |
| O17 | C07 | C08 | S16 | 12.7° | 179.7° |
| O17 | C07 | N06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C09 | S16 | 179.8° | 179.8° |
| C07 | C08 | C09 | C10 | 179.8° | 180.0° |
| C07 | C08 | S16 | C15 | 179.8° | 179.9° |
| C08 | C07 | N06 | H061 | 0.6° | 0.0° |
| C07 | C08 | C09 | H091 | 0.2° | 0.2° |
| C32 | C39 | C38 | H391 | 180.0° | 179.8° |
| C32 | C39 | C38 | C36 | 0.2° | 0.5° |
| C39 | C32 | C33 | CL34 | 179.9° | 179.8° |
| C39 | C32 | C33 | C35 | 0.2° | 0.2° |
| C32 | C39 | C38 | H381 | 179.8° | 179.8° |
| C38 | C39 | C32 | C33 | 0.2° | 0.5° |
| C39 | C38 | C36 | H381 | 180.0° | 179.7° |
| C39 | C38 | C36 | C35 | 0.0° | 0.2° |
| C39 | C38 | C36 | CL37 | 179.9° | 179.8° |
| C32 | C33 | CL34 | C35 | 179.9° | 180.0° |
| C32 | C33 | C35 | C36 | 0.1° | 0.0° |
| C32 | C33 | C35 | H351 | 179.9° | 180.0° |
| C33 | C32 | C39 | H391 | 179.8° | 179.7° |
| C38 | C36 | C35 | C33 | 0.0° | 0.0° |
| C38 | C36 | C35 | CL37 | 180.0° | 180.0° |
| C38 | C36 | C35 | H351 | 180.0° | 180.0° |
| C36 | C38 | C39 | H391 | 179.8° | 179.7° |
| CL34 | C33 | C35 | C36 | 179.9° | 180.0° |
| CL34 | C33 | C35 | H351 | 0.0° | 0.0° |
| C33 | C35 | C36 | H351 | 180.0° | 180.0° |
| C33 | C35 | C36 | CL37 | 180.0° | 180.0° |
| C35 | C36 | C38 | H381 | 180.0° | 180.0° |
| CL37 | C36 | C35 | H351 | 0.0° | 0.0° |
| CL37 | C36 | C38 | H381 | 0.1° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.8° |
| C09 | C08 | S16 | C15 | 0.0° | 0.3° |
| C08 | C09 | C10 | C15 | 0.0° | 0.0° |
| C08 | C09 | C10 | C11 | 180.0° | 179.7° |
| S16 | C08 | C09 | C10 | 0.0° | 0.2° |
| C08 | S16 | C15 | C10 | 0.0° | 0.3° |
| C08 | S16 | C15 | C14 | 180.0° | 179.6° |
| S16 | C08 | C09 | H091 | 180.0° | 179.9° |
| C09 | C10 | C15 | S16 | 0.0° | 0.3° |
| C09 | C10 | C15 | C11 | 180.0° | 179.7° |
| C09 | C10 | C15 | C14 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 180.0° | 179.7° |
| C09 | C10 | C11 | H111 | 0.0° | 0.4° |
| S16 | C15 | C10 | C14 | 180.0° | 180.0° |
| S16 | C15 | C10 | C11 | 180.0° | 180.0° |
| S16 | C15 | C14 | C13 | 180.0° | 179.9° |
| S16 | C15 | C14 | H141 | 0.0° | 0.1° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C10 | C09 | H091 | 180.0° | 179.8° |
| C15 | C10 | C11 | H111 | 180.0° | 180.0° |
| C10 | C15 | C14 | H141 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C09 | H091 | 0.0° | 0.1° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | H131 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| H131 | C13 | C12 | H121 | 0.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H202 | C20 | C21 | H212 | 176.0° | 169.9° |
| H202 | C20 | C21 | H211 | 56.6° | 49.6° |
| H201 | C20 | C21 | H212 | 56.9° | 49.5° |
| H201 | C20 | C21 | H211 | 62.5° | 70.8° |
| H242 | C24 | C23 | H231 | 168.6° | 49.5° |
| H242 | C24 | C23 | H232 | 49.6° | 170.0° |
| H241 | C24 | C23 | H231 | 50.1° | 71.0° |
| H241 | C24 | C23 | H232 | 69.0° | 49.6° |
| H261 | C26 | C27 | H272 | 51.3° | 54.4° |
| H261 | C26 | C27 | H271 | 69.1° | 65.6° |
| H261 | C26 | N29 | H291 | 157.5° | 156.3° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 61.8° | 180.0° |
| H013 | C01 | C02 | H021 | 178.1° | 60.1° |
| H012 | C01 | C02 | H021 | 58.1° | 59.9° |
| H021 | C02 | C03 | H032 | 62.1° | 180.0° |
| H021 | C02 | C03 | H033 | 177.9° | 60.0° |
| H021 | C02 | C03 | H031 | 57.9° | 60.0° |
| H021 | C02 | C04 | H042 | 50.1° | 175.0° |
| H021 | C02 | C04 | H041 | 168.9° | 65.0° |
| H032 | C03 | H033 | H031 | 120.0° | 120.0° |
| H042 | C04 | C05 | H051 | 92.0° | 66.5° |
| H041 | C04 | C05 | H051 | 149.1° | 173.5° |
| H051 | C05 | N06 | H061 | 178.6° | 145.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.1° |
| H272 | C27 | O28 | H281 | 60.2° | 60.0° |
| H271 | C27 | O28 | H281 | 60.2° | 60.0° |
| H381 | C38 | C39 | H391 | 0.2° | 0.0° |
