XVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N37 | C34 | doub | 1.28Å | 1.43Å | Aromatic |
| N37 | C01 | sing | 1.35Å | 1.58Å | Aromatic |
| C34 | S51 | sing | 1.71Å | 1.58Å | Aromatic |
| C01 | C06 | doub | 1.41Å | 1.54Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.46Å | Aromatic |
| C27 | C25 | sing | 1.53Å | 1.61Å | |
| C27 | C26 | sing | 1.53Å | 1.57Å | |
| S51 | C02 | sing | 1.76Å | 1.54Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.50Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.47Å | Aromatic |
| C07 | C26 | sing | 1.53Å | 1.54Å | |
| C07 | N35 | sing | 1.46Å | 1.51Å | |
| O40 | C09 | sing | 1.43Å | 1.37Å | |
| C05 | C04 | doub | 1.39Å | 1.49Å | Aromatic |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.58Å | |
| C08 | N35 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | sing | 1.38Å | 1.50Å | Aromatic |
| C04 | S50 | sing | 1.76Å | 1.82Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| N35 | S50 | sing | 1.66Å | 1.76Å | |
| S50 | O38 | doub | 1.42Å | 1.63Å | |
| S50 | O39 | doub | 1.42Å | 1.62Å | |
| C10 | C18 | sing | 1.53Å | 1.54Å | |
| C10 | N36 | sing | 1.46Å | 1.48Å | |
| C18 | C19 | sing | 1.51Å | 1.56Å | |
| N36 | C11 | sing | 1.35Å | 1.47Å | |
| C11 | O42 | sing | 1.35Å | 1.42Å | |
| C11 | O41 | doub | 1.21Å | 1.21Å | |
| C19 | C20 | doub | 1.38Å | 1.56Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.49Å | Aromatic |
| O42 | C12 | sing | 1.45Å | 1.49Å | |
| C20 | C21 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | O43 | sing | 1.44Å | 1.62Å | |
| C13 | C12 | sing | 1.55Å | 1.30Å | |
| O43 | C15 | sing | 1.43Å | 1.31Å | |
| C24 | C23 | doub | 1.38Å | 1.54Å | Aromatic |
| C12 | C14 | sing | 1.55Å | 1.53Å | |
| C17 | O44 | sing | 1.44Å | 1.33Å | |
| C17 | C16 | sing | 1.55Å | 1.64Å | |
| O44 | C15 | sing | 1.43Å | 1.60Å | |
| C21 | C22 | doub | 1.39Å | 1.50Å | Aromatic |
| C15 | C14 | sing | 1.55Å | 1.56Å | |
| C14 | C16 | sing | 1.55Å | 1.35Å | |
| C23 | C22 | sing | 1.39Å | 1.55Å | Aromatic |
| C22 | O45 | sing | 1.36Å | 1.41Å | |
| O45 | C29 | sing | 1.43Å | 1.41Å | |
| C29 | P49 | sing | 1.82Å | 1.90Å | |
| C31 | C33 | sing | 1.53Å | 1.56Å | |
| C31 | O47 | sing | 1.43Å | 1.41Å | |
| P49 | O48 | doub | 1.48Å | 1.46Å | |
| P49 | O47 | sing | 1.61Å | 1.67Å | |
| P49 | O46 | sing | 1.61Å | 1.69Å | |
| O46 | C30 | sing | 1.43Å | 1.44Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| N36 | H361 | sing | 0.97Å | 1.00Å | |
| O40 | H401 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | N37 | C01 | 109.6° | 117.9° |
| N37 | C34 | S51 | 109.5° | 111.5° |
| N37 | C34 | H341 | 125.3° | 124.3° |
| N37 | C01 | C06 | 133.5° | 129.7° |
| N37 | C01 | C02 | 105.1° | 111.8° |
| C34 | S51 | C02 | 103.6° | 90.8° |
| S51 | C34 | H341 | 125.3° | 124.2° |
| C06 | C01 | C02 | 121.2° | 118.5° |
| C01 | C06 | C05 | 118.8° | 120.5° |
| C01 | C06 | H061 | 120.6° | 119.7° |
| C01 | C02 | S51 | 112.2° | 108.0° |
| C01 | C02 | C03 | 120.1° | 120.2° |
| C25 | C27 | C26 | 110.0° | 109.5° |
| C27 | C25 | H253 | 109.5° | 109.5° |
| C27 | C25 | H252 | 109.5° | 109.5° |
| C27 | C25 | H251 | 109.5° | 109.5° |
| C25 | C27 | H271 | 109.4° | 109.5° |
| C25 | C27 | H272 | 109.3° | 109.5° |
| C27 | C26 | C07 | 104.6° | 109.5° |
| C27 | C26 | C28 | 109.5° | 109.4° |
| C27 | C26 | H261 | 108.7° | 109.4° |
| C26 | C27 | H271 | 109.3° | 109.5° |
| C26 | C27 | H272 | 109.4° | 109.5° |
| S51 | C02 | C03 | 127.7° | 131.8° |
| C06 | C05 | C04 | 117.6° | 120.8° |
| C06 | C05 | H051 | 121.2° | 119.6° |
| C05 | C06 | H061 | 120.6° | 119.8° |
| C02 | C03 | C04 | 118.9° | 120.0° |
| C02 | C03 | H031 | 120.6° | 120.1° |
| C26 | C07 | N35 | 109.3° | 109.4° |
| C07 | C26 | C28 | 115.2° | 109.5° |
| C07 | C26 | H261 | 109.1° | 109.5° |
| C26 | C07 | H071 | 109.5° | 109.5° |
| C26 | C07 | H072 | 109.5° | 109.5° |
| C07 | N35 | C08 | 120.9° | 120.0° |
| C07 | N35 | S50 | 111.0° | 120.0° |
| N35 | C07 | H071 | 109.5° | 109.5° |
| N35 | C07 | H072 | 109.5° | 109.5° |
| O40 | C09 | C08 | 108.7° | 109.5° |
| O40 | C09 | C10 | 107.3° | 109.5° |
| O40 | C09 | H091 | 111.5° | 109.5° |
| C09 | O40 | H401 | 109.5° | 114.0° |
| C05 | C04 | C03 | 123.2° | 120.0° |
| C05 | C04 | S50 | 118.1° | 120.0° |
| C04 | C05 | H051 | 121.2° | 119.6° |
| C28 | C26 | H261 | 109.5° | 109.5° |
| C26 | C28 | H283 | 109.5° | 109.5° |
| C26 | C28 | H281 | 109.5° | 109.4° |
| C26 | C28 | H282 | 109.5° | 109.5° |
| C09 | C08 | N35 | 104.0° | 109.5° |
| C08 | C09 | C10 | 111.7° | 109.4° |
| C09 | C08 | H081 | 110.8° | 109.5° |
| C09 | C08 | H082 | 110.8° | 109.5° |
| C08 | C09 | H091 | 108.5° | 109.4° |
| C08 | N35 | S50 | 113.3° | 120.0° |
| N35 | C08 | H081 | 110.8° | 109.5° |
| N35 | C08 | H082 | 110.8° | 109.4° |
| C03 | C04 | S50 | 118.7° | 120.0° |
| C04 | C03 | H031 | 120.5° | 120.0° |
| C04 | S50 | N35 | 102.3° | 107.2° |
| C04 | S50 | O38 | 104.0° | 106.3° |
| C04 | S50 | O39 | 111.5° | 106.4° |
| C09 | C10 | C18 | 113.7° | 109.5° |
| C09 | C10 | N36 | 105.8° | 109.5° |
| C09 | C10 | H101 | 110.2° | 109.5° |
| C10 | C09 | H091 | 109.1° | 109.5° |
| N35 | S50 | O38 | 113.4° | 106.4° |
| N35 | S50 | O39 | 102.5° | 106.4° |
| O38 | S50 | O39 | 121.7° | 123.2° |
| C18 | C10 | N36 | 106.1° | 109.4° |
| C10 | C18 | C19 | 108.5° | 109.5° |
| C18 | C10 | H101 | 110.0° | 109.4° |
| C10 | C18 | H182 | 109.7° | 109.5° |
| C10 | C18 | H181 | 109.7° | 109.5° |
| C10 | N36 | C11 | 124.6° | 120.0° |
| N36 | C10 | H101 | 110.9° | 109.5° |
| C10 | N36 | H361 | 117.7° | 120.0° |
| C18 | C19 | C20 | 117.2° | 119.9° |
| C18 | C19 | C24 | 121.8° | 119.9° |
| C19 | C18 | H182 | 109.7° | 109.4° |
| C19 | C18 | H181 | 109.7° | 109.5° |
| N36 | C11 | O42 | 108.7° | 120.0° |
| N36 | C11 | O41 | 127.5° | 120.0° |
| C11 | N36 | H361 | 117.7° | 120.0° |
| O42 | C11 | O41 | 123.8° | 120.0° |
| C11 | O42 | C12 | 113.9° | 117.0° |
| C20 | C19 | C24 | 120.9° | 120.1° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | H201 | 120.1° | 120.0° |
| C19 | C24 | C23 | 119.5° | 120.1° |
| C19 | C24 | H241 | 120.2° | 120.0° |
| O42 | C12 | C13 | 107.2° | 111.0° |
| O42 | C12 | C14 | 102.4° | 111.0° |
| O42 | C12 | H121 | 112.3° | 110.9° |
| C20 | C21 | C22 | 119.6° | 120.0° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 120.2° | 120.0° |
| O43 | C13 | C12 | 103.6° | 105.0° |
| C13 | O43 | C15 | 107.3° | 109.9° |
| O43 | C13 | H131 | 110.9° | 110.3° |
| O43 | C13 | H132 | 110.9° | 110.3° |
| C13 | C12 | C14 | 106.6° | 101.5° |
| C12 | C13 | H131 | 110.9° | 110.3° |
| C12 | C13 | H132 | 110.9° | 110.3° |
| C13 | C12 | H121 | 115.7° | 111.1° |
| O43 | C15 | O44 | 110.2° | 109.2° |
| O43 | C15 | C14 | 107.1° | 107.5° |
| O43 | C15 | H151 | 113.3° | 111.3° |
| C24 | C23 | C22 | 119.2° | 119.9° |
| C23 | C24 | H241 | 120.2° | 120.0° |
| C24 | C23 | H231 | 120.4° | 120.0° |
| C12 | C14 | C15 | 102.9° | 102.8° |
| C12 | C14 | C16 | 116.1° | 109.2° |
| C14 | C12 | H121 | 111.5° | 111.0° |
| C12 | C14 | H141 | 110.2° | 113.1° |
| O44 | C17 | C16 | 106.9° | 104.9° |
| C17 | O44 | C15 | 104.9° | 110.1° |
| O44 | C17 | H171 | 110.1° | 110.3° |
| O44 | C17 | H172 | 110.1° | 110.3° |
| C17 | C16 | C14 | 108.9° | 101.0° |
| C16 | C17 | H171 | 110.1° | 109.6° |
| C16 | C17 | H172 | 110.1° | 111.4° |
| C17 | C16 | H162 | 109.6° | 111.1° |
| C17 | C16 | H161 | 109.6° | 111.0° |
| O44 | C15 | C14 | 107.8° | 107.2° |
| O44 | C15 | H151 | 108.9° | 110.7° |
| C21 | C22 | C23 | 120.9° | 119.9° |
| C21 | C22 | O45 | 119.4° | 120.1° |
| C22 | C21 | H211 | 120.2° | 120.0° |
| C15 | C14 | C16 | 103.8° | 102.3° |
| C14 | C15 | H151 | 109.4° | 110.7° |
| C15 | C14 | H141 | 109.9° | 114.0° |
| C16 | C14 | H141 | 113.1° | 114.4° |
| C14 | C16 | H162 | 109.6° | 111.2° |
| C14 | C16 | H161 | 109.6° | 111.1° |
| C23 | C22 | O45 | 119.7° | 120.0° |
| C22 | C23 | H231 | 120.4° | 120.0° |
| C22 | O45 | C29 | 109.7° | 117.0° |
| O45 | C29 | P49 | 109.0° | 109.4° |
| O45 | C29 | H292 | 109.6° | 109.5° |
| O45 | C29 | H291 | 109.6° | 109.4° |
| C29 | P49 | O48 | 108.9° | 109.5° |
| C29 | P49 | O47 | 107.9° | 109.5° |
| C29 | P49 | O46 | 106.8° | 109.4° |
| P49 | C29 | H292 | 109.6° | 109.5° |
| P49 | C29 | H291 | 109.6° | 109.5° |
| C33 | C31 | O47 | 110.2° | 109.5° |
| C33 | C31 | H311 | 109.3° | 109.4° |
| C33 | C31 | H312 | 109.3° | 109.4° |
| C31 | C33 | H333 | 109.5° | 109.4° |
| C31 | C33 | H332 | 109.5° | 109.5° |
| C31 | C33 | H331 | 109.5° | 109.5° |
| C31 | O47 | P49 | 118.8° | 123.0° |
| O47 | C31 | H311 | 109.3° | 109.5° |
| O47 | C31 | H312 | 109.3° | 109.5° |
| O48 | P49 | O47 | 109.0° | 109.5° |
| O48 | P49 | O46 | 110.4° | 109.5° |
| O47 | P49 | O46 | 113.6° | 109.5° |
| P49 | O46 | C30 | 120.6° | 123.0° |
| O46 | C30 | C32 | 108.8° | 109.5° |
| O46 | C30 | H302 | 109.6° | 109.4° |
| O46 | C30 | H301 | 109.6° | 109.4° |
| C32 | C30 | H302 | 109.6° | 109.5° |
| C32 | C30 | H301 | 109.6° | 109.5° |
| C30 | C32 | H322 | 109.5° | 109.5° |
| C30 | C32 | H321 | 109.4° | 109.4° |
| C30 | C32 | H323 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 110.4° |
| H171 | C17 | H172 | 109.5° | 110.3° |
| H283 | C28 | H281 | 109.5° | 109.5° |
| H283 | C28 | H282 | 109.4° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.4° |
| H162 | C16 | H161 | 109.5° | 111.0° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H253 | C25 | H252 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.5° |
| H292 | C29 | H291 | 109.4° | 109.5° |
| H302 | C30 | H301 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H322 | C32 | H321 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.4° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.4° |
| H333 | C33 | H332 | 109.4° | 109.5° |
| H333 | C33 | H331 | 109.5° | 109.5° |
| H332 | C33 | H331 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N37 | C34 | S51 | H341 | 180.0° | 180.0° |
| C34 | N37 | C01 | C06 | 176.9° | 180.0° |
| C34 | N37 | C01 | C02 | 1.4° | 0.3° |
| N37 | C34 | S51 | C02 | 0.8° | 0.0° |
| C01 | N37 | C34 | S51 | 1.3° | 0.2° |
| N37 | C01 | C06 | C02 | 174.9° | 179.7° |
| N37 | C01 | C02 | S51 | 0.9° | 0.3° |
| N37 | C01 | C06 | C05 | 178.6° | 179.7° |
| N37 | C01 | C02 | C03 | 180.0° | 179.8° |
| N37 | C01 | C06 | H061 | 1.4° | 0.3° |
| C01 | N37 | C34 | H341 | 178.6° | 179.8° |
| C34 | S51 | C02 | C01 | 0.1° | 0.1° |
| C34 | S51 | C02 | C03 | 179.2° | 179.9° |
| C06 | C01 | C02 | S51 | 177.1° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 3.8° | 0.0° |
| C01 | C06 | C05 | C04 | 1.4° | 0.0° |
| C01 | C06 | C05 | H051 | 178.6° | 180.0° |
| C01 | C02 | S51 | C03 | 179.1° | 180.0° |
| C02 | C01 | C06 | C05 | 3.6° | 0.0° |
| C01 | C02 | C03 | C04 | 1.7° | 0.0° |
| C01 | C02 | C03 | H031 | 178.3° | 180.0° |
| C02 | C01 | C06 | H061 | 176.3° | 180.0° |
| C25 | C27 | C26 | H271 | 120.1° | 120.0° |
| C25 | C27 | C26 | H272 | 120.1° | 120.0° |
| C25 | C27 | C26 | C07 | 75.5° | 175.0° |
| C25 | C27 | C26 | C28 | 48.5° | 65.0° |
| C25 | C27 | C26 | H261 | 168.0° | 55.0° |
| C27 | C25 | H253 | H252 | 120.0° | 120.0° |
| C27 | C25 | H253 | H251 | 120.0° | 120.0° |
| C27 | C25 | H252 | H251 | 120.0° | 120.0° |
| C25 | C27 | H271 | H272 | 119.7° | 120.0° |
| C27 | C26 | C07 | C28 | 120.3° | 120.0° |
| C27 | C26 | C07 | H261 | 116.1° | 120.0° |
| C27 | C26 | C07 | N35 | 159.4° | 175.6° |
| C27 | C26 | C28 | H261 | 119.1° | 120.0° |
| C27 | C26 | C28 | H283 | 180.0° | 53.7° |
| C27 | C26 | C28 | H281 | 60.0° | 173.8° |
| C27 | C26 | C28 | H282 | 60.0° | 66.3° |
| C27 | C26 | C07 | H071 | 39.5° | 55.6° |
| C27 | C26 | C07 | H072 | 80.6° | 64.4° |
| C26 | C27 | C25 | H253 | 180.0° | 60.0° |
| C26 | C27 | C25 | H252 | 60.0° | 180.0° |
| C26 | C27 | C25 | H251 | 60.0° | 60.0° |
| C26 | C27 | H271 | H272 | 119.8° | 120.0° |
| S51 | C02 | C03 | C04 | 179.3° | 180.0° |
| S51 | C02 | C03 | H031 | 0.7° | 0.0° |
| C02 | S51 | C34 | H341 | 179.2° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C06 | C05 | C04 | S50 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | S50 | 179.9° | 180.0° |
| C26 | C07 | N35 | H071 | 120.0° | 120.0° |
| C26 | C07 | N35 | H072 | 120.0° | 120.0° |
| C07 | C26 | C28 | H261 | 123.4° | 120.1° |
| C26 | C07 | N35 | C08 | 88.3° | 66.8° |
| C26 | C07 | N35 | S50 | 135.2° | 113.2° |
| C07 | C26 | C28 | H283 | 62.5° | 173.7° |
| C07 | C26 | C28 | H281 | 57.6° | 66.3° |
| C07 | C26 | C28 | H282 | 177.5° | 53.6° |
| C26 | C07 | H071 | H072 | 120.1° | 120.0° |
| C07 | C26 | C27 | H271 | 164.4° | 65.0° |
| C07 | C26 | C27 | H272 | 44.5° | 55.0° |
| N35 | C07 | C26 | C28 | 80.3° | 64.4° |
| C07 | N35 | C08 | C09 | 112.5° | 85.0° |
| C07 | N35 | C08 | S50 | 135.6° | 179.9° |
| C07 | N35 | S50 | C04 | 56.9° | 95.8° |
| C07 | N35 | S50 | O38 | 168.3° | 17.7° |
| C07 | N35 | S50 | O39 | 58.7° | 150.6° |
| N35 | C07 | C26 | H261 | 43.3° | 55.6° |
| N35 | C07 | H071 | H072 | 120.1° | 120.0° |
| C07 | N35 | C08 | H081 | 128.3° | 35.1° |
| C07 | N35 | C08 | H082 | 6.6° | 155.0° |
| O40 | C09 | C08 | C10 | 118.2° | 120.1° |
| O40 | C09 | C08 | H091 | 121.5° | 120.0° |
| O40 | C09 | C08 | N35 | 171.3° | 65.0° |
| O40 | C09 | C10 | H091 | 120.9° | 120.0° |
| O40 | C09 | C10 | C18 | 47.0° | 60.0° |
| O40 | C09 | C10 | N36 | 69.0° | 180.0° |
| O40 | C09 | C10 | H101 | 171.0° | 60.0° |
| O40 | C09 | C08 | H081 | 69.6° | 175.0° |
| O40 | C09 | C08 | H082 | 52.1° | 55.0° |
| C05 | C04 | C03 | S50 | 179.6° | 180.0° |
| C05 | C04 | S50 | N35 | 91.5° | 96.1° |
| C05 | C04 | S50 | O38 | 26.7° | 17.4° |
| C05 | C04 | S50 | O39 | 159.6° | 150.3° |
| C05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | C05 | C06 | H061 | 178.5° | 180.0° |
| C26 | C28 | H283 | H281 | 120.0° | 120.0° |
| C26 | C28 | H283 | H282 | 120.0° | 120.0° |
| C26 | C28 | H281 | H282 | 120.0° | 120.0° |
| C28 | C26 | C07 | H071 | 159.8° | 175.6° |
| C28 | C26 | C07 | H072 | 39.7° | 55.5° |
| C28 | C26 | C27 | H271 | 71.6° | 55.0° |
| C28 | C26 | C27 | H272 | 168.6° | 175.0° |
| C09 | C08 | N35 | H081 | 119.1° | 120.1° |
| C09 | C08 | N35 | H082 | 119.1° | 120.0° |
| C08 | C09 | C10 | H091 | 120.0° | 120.0° |
| C09 | C08 | N35 | S50 | 111.9° | 95.0° |
| C08 | C09 | C10 | C18 | 72.1° | 180.0° |
| C08 | C09 | C10 | N36 | 171.9° | 60.0° |
| C08 | C09 | C10 | H101 | 52.0° | 60.0° |
| C09 | C08 | H081 | H082 | 122.5° | 120.0° |
| C08 | C09 | O40 | H401 | 180.0° | 60.0° |
| C08 | N35 | S50 | C04 | 83.0° | 84.2° |
| N35 | C08 | C09 | C10 | 70.6° | 175.0° |
| C08 | N35 | S50 | O38 | 28.3° | 162.3° |
| C08 | N35 | S50 | O39 | 161.3° | 29.3° |
| C08 | N35 | C07 | H071 | 31.7° | 53.1° |
| C08 | N35 | C07 | H072 | 151.7° | 173.2° |
| N35 | C08 | H081 | H082 | 122.5° | 119.9° |
| N35 | C08 | C09 | H091 | 49.8° | 55.0° |
| C03 | C04 | S50 | N35 | 88.9° | 83.9° |
| C03 | C04 | S50 | O38 | 152.9° | 162.6° |
| C03 | C04 | S50 | O39 | 20.0° | 29.7° |
| C03 | C04 | C05 | H051 | 179.4° | 180.0° |
| C04 | S50 | N35 | O38 | 111.4° | 113.5° |
| C04 | S50 | N35 | O39 | 115.7° | 113.6° |
| C04 | S50 | O38 | O39 | 126.8° | 123.0° |
| S50 | C04 | C03 | H031 | 0.1° | 0.0° |
| S50 | C04 | C05 | H051 | 0.2° | 0.0° |
| C09 | C10 | C18 | N36 | 115.8° | 120.0° |
| C09 | C10 | C18 | H101 | 124.1° | 120.0° |
| C09 | C10 | N36 | H101 | 119.5° | 120.0° |
| C09 | C10 | C18 | C19 | 174.6° | 175.0° |
| C09 | C10 | N36 | C11 | 109.6° | 60.0° |
| C10 | C09 | C08 | H081 | 48.6° | 55.0° |
| C10 | C09 | C08 | H082 | 170.3° | 65.0° |
| C09 | C10 | C18 | H182 | 54.8° | 65.0° |
| C09 | C10 | C18 | H181 | 65.5° | 55.0° |
| C09 | C10 | N36 | H361 | 70.4° | 120.0° |
| C10 | C09 | O40 | H401 | 59.0° | 60.0° |
| N35 | S50 | O38 | O39 | 122.9° | 123.0° |
| S50 | N35 | C07 | H071 | 104.8° | 126.8° |
| S50 | N35 | C07 | H072 | 15.3° | 6.8° |
| S50 | N35 | C08 | H081 | 7.2° | 145.0° |
| S50 | N35 | C08 | H082 | 128.9° | 25.1° |
| C18 | C10 | N36 | H101 | 119.5° | 119.9° |
| C10 | C18 | C19 | H182 | 119.8° | 120.0° |
| C10 | C18 | C19 | H181 | 119.9° | 120.0° |
| C18 | C10 | N36 | C11 | 129.3° | 60.1° |
| C10 | C18 | C19 | C20 | 114.1° | 90.0° |
| C10 | C18 | C19 | C24 | 65.0° | 90.0° |
| C18 | C10 | C09 | H091 | 167.9° | 60.0° |
| C10 | C18 | H182 | H181 | 120.4° | 120.0° |
| C18 | C10 | N36 | H361 | 50.7° | 120.0° |
| N36 | C10 | C18 | C19 | 58.8° | 65.0° |
| C10 | N36 | C11 | H361 | 180.0° | 179.9° |
| C10 | N36 | C11 | O42 | 179.2° | 180.0° |
| C10 | N36 | C11 | O41 | 0.2° | 0.0° |
| N36 | C10 | C09 | H091 | 51.9° | 60.0° |
| N36 | C10 | C18 | H182 | 61.1° | 55.0° |
| N36 | C10 | C18 | H181 | 178.6° | 175.0° |
| C18 | C19 | C20 | C24 | 179.1° | 180.0° |
| C18 | C19 | C20 | C21 | 178.3° | 180.0° |
| C18 | C19 | C24 | C23 | 179.1° | 179.5° |
| C19 | C18 | C10 | H101 | 61.3° | 55.0° |
| C18 | C19 | C20 | H201 | 1.7° | 0.3° |
| C18 | C19 | C24 | H241 | 0.9° | 0.2° |
| C19 | C18 | H182 | H181 | 120.5° | 119.9° |
| N36 | C11 | O42 | O41 | 179.4° | 180.0° |
| N36 | C11 | O42 | C12 | 176.1° | 180.0° |
| C11 | N36 | C10 | H101 | 9.9° | 180.0° |
| C11 | O42 | C12 | C13 | 136.6° | 91.5° |
| C11 | O42 | C12 | C14 | 111.3° | 156.4° |
| C11 | O42 | C12 | H121 | 8.5° | 32.5° |
| O42 | C11 | N36 | H361 | 0.8° | 0.1° |
| O41 | C11 | O42 | C12 | 3.3° | 0.0° |
| O41 | C11 | N36 | H361 | 179.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C24 | C23 | 0.0° | 0.5° |
| C19 | C20 | C21 | C22 | 1.1° | 0.3° |
| C19 | C20 | C21 | H211 | 178.9° | 179.8° |
| C20 | C19 | C24 | H241 | 180.0° | 179.8° |
| C20 | C19 | C18 | H182 | 5.7° | 30.1° |
| C20 | C19 | C18 | H181 | 126.0° | 150.0° |
| C24 | C19 | C20 | C21 | 0.8° | 0.1° |
| C19 | C24 | C23 | H241 | 180.0° | 179.3° |
| C19 | C24 | C23 | C22 | 0.5° | 0.7° |
| C24 | C19 | C20 | H201 | 179.2° | 179.7° |
| C24 | C19 | C18 | H182 | 175.2° | 150.0° |
| C24 | C19 | C18 | H181 | 54.8° | 30.0° |
| C19 | C24 | C23 | H231 | 179.5° | 180.0° |
| O42 | C12 | C13 | O43 | 74.2° | 154.3° |
| O42 | C12 | C13 | C14 | 109.2° | 118.1° |
| O42 | C12 | C13 | H121 | 126.2° | 123.9° |
| O42 | C12 | C14 | H121 | 120.3° | 123.8° |
| O42 | C12 | C14 | C15 | 84.5° | 149.2° |
| O42 | C12 | C14 | C16 | 28.1° | 41.1° |
| O42 | C12 | C13 | H131 | 44.9° | 86.8° |
| O42 | C12 | C13 | H132 | 166.8° | 35.5° |
| O42 | C12 | C14 | H141 | 158.3° | 87.4° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.6° | 0.1° |
| C20 | C21 | C22 | O45 | 179.8° | 180.0° |
| O43 | C13 | C12 | H131 | 119.1° | 118.9° |
| O43 | C13 | C12 | H132 | 119.0° | 118.9° |
| O43 | C13 | C12 | C14 | 35.0° | 36.3° |
| C13 | O43 | C15 | O44 | 130.6° | 109.2° |
| C13 | O43 | C15 | C14 | 13.5° | 6.8° |
| O43 | C13 | H131 | H132 | 122.7° | 122.2° |
| C13 | O43 | C15 | H151 | 107.1° | 128.2° |
| O43 | C13 | C12 | H121 | 159.7° | 81.8° |
| C12 | C13 | O43 | C15 | 32.5° | 27.4° |
| C13 | C12 | C14 | H121 | 127.2° | 118.1° |
| C13 | C12 | C14 | C15 | 28.0° | 31.1° |
| C13 | C12 | C14 | C16 | 140.6° | 77.0° |
| C12 | C13 | H131 | H132 | 122.7° | 122.2° |
| C13 | C12 | C14 | H141 | 89.2° | 154.5° |
| O43 | C15 | C14 | C12 | 5.9° | 16.4° |
| O43 | C15 | O44 | C17 | 106.2° | 119.3° |
| O43 | C15 | O44 | C14 | 116.6° | 116.2° |
| O43 | C15 | O44 | H151 | 124.9° | 122.9° |
| O43 | C15 | C14 | H151 | 123.2° | 121.8° |
| O43 | C15 | C14 | C16 | 127.3° | 96.9° |
| C15 | O43 | C13 | H131 | 151.6° | 146.3° |
| C15 | O43 | C13 | H132 | 86.5° | 91.4° |
| O43 | C15 | C14 | H141 | 111.5° | 139.1° |
| C24 | C23 | C22 | C21 | 0.2° | 0.4° |
| C24 | C23 | C22 | H231 | 180.0° | 179.3° |
| C24 | C23 | C22 | O45 | 179.0° | 179.5° |
| C12 | C14 | C16 | C17 | 90.6° | 142.5° |
| C12 | C14 | C15 | O44 | 112.7° | 133.7° |
| C12 | C14 | C15 | C16 | 121.4° | 113.2° |
| C12 | C14 | C15 | H141 | 117.4° | 122.8° |
| C12 | C14 | C16 | H141 | 128.9° | 127.8° |
| C14 | C12 | C13 | H131 | 154.0° | 155.2° |
| C14 | C12 | C13 | H132 | 84.1° | 82.6° |
| C12 | C14 | C15 | H151 | 129.1° | 105.4° |
| C12 | C14 | C16 | H162 | 149.5° | 99.5° |
| C12 | C14 | C16 | H161 | 29.3° | 24.7° |
| O44 | C17 | C16 | H171 | 119.6° | 118.4° |
| O44 | C17 | C16 | H172 | 119.6° | 119.3° |
| C17 | O44 | C15 | C14 | 10.4° | 3.1° |
| O44 | C17 | C16 | C14 | 30.5° | 37.2° |
| C17 | O44 | C15 | H151 | 129.0° | 117.8° |
| O44 | C17 | H171 | H172 | 121.1° | 122.1° |
| O44 | C17 | C16 | H162 | 89.5° | 155.2° |
| O44 | C17 | C16 | H161 | 150.4° | 80.7° |
| C16 | C17 | O44 | C15 | 22.1° | 25.7° |
| C17 | C16 | C14 | C15 | 21.4° | 34.1° |
| C17 | C16 | C14 | H162 | 119.9° | 118.0° |
| C17 | C16 | C14 | H161 | 119.9° | 117.8° |
| C16 | C17 | H171 | H172 | 121.2° | 123.0° |
| C17 | C16 | C14 | H141 | 140.5° | 89.7° |
| C17 | C16 | H162 | H161 | 120.2° | 124.1° |
| O44 | C15 | C14 | H151 | 118.2° | 120.9° |
| O44 | C15 | C14 | C16 | 8.7° | 20.5° |
| C15 | O44 | C17 | H171 | 141.8° | 143.6° |
| C15 | O44 | C17 | H172 | 97.5° | 94.3° |
| O44 | C15 | C14 | H141 | 129.9° | 103.5° |
| C21 | C22 | C23 | O45 | 179.2° | 180.0° |
| C21 | C22 | O45 | C29 | 135.9° | 179.9° |
| C22 | C21 | C20 | H201 | 178.9° | 180.0° |
| C21 | C22 | C23 | H231 | 179.8° | 179.7° |
| C15 | C14 | C16 | H141 | 119.1° | 123.8° |
| C15 | C14 | C12 | H121 | 155.2° | 87.0° |
| C15 | C14 | C16 | H162 | 98.5° | 152.1° |
| C15 | C14 | C16 | H161 | 141.3° | 83.8° |
| C16 | C14 | C15 | H151 | 109.5° | 141.4° |
| C14 | C16 | C17 | H171 | 150.1° | 155.5° |
| C14 | C16 | C17 | H172 | 89.1° | 82.1° |
| C16 | C14 | C12 | H121 | 92.2° | 164.9° |
| C14 | C16 | H162 | H161 | 120.3° | 124.2° |
| C23 | C22 | O45 | C29 | 43.3° | 0.0° |
| C23 | C22 | C21 | H211 | 179.4° | 180.0° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C22 | O45 | C29 | P49 | 168.6° | 75.0° |
| O45 | C22 | C21 | H211 | 0.2° | 0.1° |
| O45 | C22 | C23 | H231 | 1.0° | 0.3° |
| C22 | O45 | C29 | H292 | 71.5° | 165.0° |
| C22 | O45 | C29 | H291 | 48.6° | 45.0° |
| O45 | C29 | P49 | H292 | 119.9° | 120.0° |
| O45 | C29 | P49 | H291 | 119.9° | 119.9° |
| O45 | C29 | P49 | O48 | 78.0° | 60.0° |
| O45 | C29 | P49 | O47 | 40.3° | 60.0° |
| O45 | C29 | P49 | O46 | 162.8° | 180.0° |
| O45 | C29 | H292 | H291 | 120.2° | 120.0° |
| C29 | P49 | O47 | C31 | 65.1° | 175.0° |
| C29 | P49 | O48 | O47 | 117.6° | 120.0° |
| C29 | P49 | O48 | O46 | 117.0° | 120.0° |
| C29 | P49 | O47 | O46 | 118.2° | 120.0° |
| C29 | P49 | O46 | C30 | 102.1° | 175.0° |
| P49 | C29 | H292 | H291 | 120.3° | 120.1° |
| C33 | C31 | O47 | H311 | 120.1° | 120.0° |
| C33 | C31 | O47 | H312 | 120.1° | 120.0° |
| C33 | C31 | O47 | P49 | 172.0° | 180.0° |
| C33 | C31 | H311 | H312 | 119.7° | 119.9° |
| C31 | C33 | H333 | H332 | 120.0° | 120.0° |
| C31 | C33 | H333 | H331 | 120.0° | 120.0° |
| C31 | C33 | H332 | H331 | 120.0° | 120.0° |
| C31 | O47 | P49 | O48 | 53.1° | 55.0° |
| C31 | O47 | P49 | O46 | 176.7° | 65.0° |
| O47 | C31 | H311 | H312 | 119.6° | 120.0° |
| O47 | C31 | C33 | H333 | 180.0° | 60.0° |
| O47 | C31 | C33 | H332 | 60.0° | 60.0° |
| O47 | C31 | C33 | H331 | 60.0° | 180.0° |
| O48 | P49 | O47 | O46 | 123.6° | 120.0° |
| O48 | P49 | O46 | C30 | 139.6° | 55.0° |
| O48 | P49 | C29 | H292 | 162.1° | 60.0° |
| O48 | P49 | C29 | H291 | 42.0° | 180.0° |
| O47 | P49 | O46 | C30 | 16.7° | 65.0° |
| O47 | P49 | C29 | H292 | 79.7° | 180.0° |
| O47 | P49 | C29 | H291 | 160.2° | 59.9° |
| P49 | O47 | C31 | H311 | 67.9° | 60.0° |
| P49 | O47 | C31 | H312 | 51.8° | 60.0° |
| P49 | O46 | C30 | C32 | 156.5° | 180.0° |
| O46 | P49 | C29 | H292 | 42.8° | 60.0° |
| O46 | P49 | C29 | H291 | 77.3° | 60.0° |
| P49 | O46 | C30 | H302 | 83.6° | 60.0° |
| P49 | O46 | C30 | H301 | 36.6° | 60.0° |
| O46 | C30 | C32 | H302 | 119.9° | 120.0° |
| O46 | C30 | C32 | H301 | 119.9° | 120.0° |
| O46 | C30 | H302 | H301 | 120.3° | 119.9° |
| O46 | C30 | C32 | H322 | 180.0° | 60.0° |
| O46 | C30 | C32 | H321 | 60.0° | 60.1° |
| O46 | C30 | C32 | H323 | 60.0° | 180.0° |
| C32 | C30 | H302 | H301 | 120.3° | 120.0° |
| C30 | C32 | H322 | H321 | 120.0° | 120.0° |
| C30 | C32 | H322 | H323 | 120.0° | 120.0° |
| C30 | C32 | H321 | H323 | 120.0° | 119.9° |
| H101 | C10 | C09 | H091 | 68.0° | 180.0° |
| H101 | C10 | C18 | H182 | 178.9° | 175.0° |
| H101 | C10 | C18 | H181 | 58.6° | 65.0° |
| H101 | C10 | N36 | H361 | 170.1° | 0.1° |
| H131 | C13 | C12 | H121 | 81.3° | 37.1° |
| H132 | C13 | C12 | H121 | 40.6° | 159.3° |
| H151 | C15 | C14 | H141 | 11.7° | 17.3° |
| H171 | C17 | C16 | H162 | 30.2° | 86.5° |
| H171 | C17 | C16 | H161 | 90.0° | 37.7° |
| H172 | C17 | C16 | H162 | 151.0° | 35.9° |
| H172 | C17 | C16 | H161 | 30.8° | 160.0° |
| H201 | C20 | C21 | H211 | 1.1° | 0.1° |
| H241 | C24 | C23 | H231 | 0.5° | 0.7° |
| H261 | C26 | C28 | H283 | 60.9° | 66.3° |
| H261 | C26 | C28 | H281 | 179.1° | 53.8° |
| H261 | C26 | C28 | H282 | 59.1° | 173.7° |
| H261 | C26 | C07 | H071 | 76.7° | 64.4° |
| H261 | C26 | C07 | H072 | 163.3° | 175.6° |
| H261 | C26 | C27 | H271 | 47.9° | 175.0° |
| H261 | C26 | C27 | H272 | 71.9° | 65.1° |
| H283 | C28 | H281 | H282 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 1.5° | 0.0° |
| H081 | C08 | C09 | H091 | 168.9° | 65.0° |
| H082 | C08 | C09 | H091 | 69.4° | 175.0° |
| H091 | C09 | O40 | H401 | 60.4° | 180.0° |
| H121 | C12 | C14 | H141 | 38.0° | 36.4° |
| H141 | C14 | C16 | H162 | 20.6° | 28.3° |
| H141 | C14 | C16 | H161 | 99.6° | 152.5° |
| H253 | C25 | H252 | H251 | 120.0° | 119.9° |
| H253 | C25 | C27 | H271 | 59.9° | 60.0° |
| H253 | C25 | C27 | H272 | 59.9° | 180.0° |
| H252 | C25 | C27 | H271 | 60.1° | 60.0° |
| H252 | C25 | C27 | H272 | 179.9° | 60.0° |
| H251 | C25 | C27 | H271 | 179.9° | 180.0° |
| H251 | C25 | C27 | H272 | 60.1° | 60.0° |
| H302 | C30 | C32 | H322 | 60.1° | 60.0° |
| H302 | C30 | C32 | H321 | 179.9° | 180.0° |
| H302 | C30 | C32 | H323 | 59.9° | 60.0° |
| H301 | C30 | C32 | H322 | 60.1° | 180.0° |
| H301 | C30 | C32 | H321 | 59.9° | 60.0° |
| H301 | C30 | C32 | H323 | 179.9° | 60.0° |
| H311 | C31 | C33 | H333 | 59.9° | 60.0° |
| H311 | C31 | C33 | H332 | 60.1° | 180.0° |
| H311 | C31 | C33 | H331 | 179.9° | 60.0° |
| H312 | C31 | C33 | H333 | 59.9° | 179.9° |
| H312 | C31 | C33 | H332 | 179.8° | 60.1° |
| H312 | C31 | C33 | H331 | 60.1° | 60.0° |
| H322 | C32 | H321 | H323 | 120.0° | 120.0° |
| H333 | C33 | H332 | H331 | 120.0° | 120.0° |
