XVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | C51 | sing | 1.43Å | 1.40Å | |
| O41 | C01 | sing | 1.36Å | 1.39Å | |
| C01 | C06 | doub | 1.39Å | 1.50Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.51Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.50Å | Aromatic |
| C38 | C36 | sing | 1.53Å | 1.52Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | doub | 1.38Å | 1.50Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.39Å | |
| C05 | C04 | doub | 1.38Å | 1.51Å | Aromatic |
| C11 | C37 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.46Å | 1.45Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | N10 | sing | 1.47Å | 1.45Å | |
| C03 | C04 | sing | 1.38Å | 1.51Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.80Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| N10 | S07 | sing | 1.66Å | 1.70Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| S07 | O09 | doub | 1.42Å | 1.45Å | |
| S07 | O08 | doub | 1.42Å | 1.45Å | |
| C15 | C28 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| N16 | C17 | sing | 1.35Å | 1.44Å | |
| C29 | C34 | doub | 1.38Å | 1.52Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.52Å | Aromatic |
| C17 | O19 | sing | 1.35Å | 1.40Å | |
| C17 | O18 | doub | 1.21Å | 1.18Å | |
| O19 | C20 | sing | 1.45Å | 1.37Å | |
| C34 | C33 | sing | 1.38Å | 1.52Å | Aromatic |
| C21 | O22 | sing | 1.44Å | 1.33Å | |
| C21 | C20 | sing | 1.54Å | 1.45Å | |
| C30 | C31 | doub | 1.38Å | 1.51Å | Aromatic |
| O22 | C24 | sing | 1.44Å | 1.58Å | |
| C20 | C23 | sing | 1.54Å | 1.55Å | |
| O27 | C26 | sing | 1.43Å | 1.30Å | |
| O27 | C24 | sing | 1.43Å | 1.64Å | |
| C33 | C32 | doub | 1.39Å | 1.51Å | Aromatic |
| C26 | C25 | sing | 1.55Å | 1.50Å | |
| C24 | C23 | sing | 1.55Å | 1.25Å | |
| C31 | C32 | sing | 1.39Å | 1.51Å | Aromatic |
| C23 | C25 | sing | 1.55Å | 1.59Å | |
| C32 | O35 | sing | 1.36Å | 1.39Å | |
| O35 | C42 | sing | 1.43Å | 1.39Å | |
| C42 | P43 | sing | 1.82Å | 1.86Å | |
| C47 | C49 | sing | 1.53Å | 1.53Å | |
| C47 | O45 | sing | 1.43Å | 1.41Å | |
| O45 | P43 | sing | 1.61Å | 1.66Å | |
| P43 | O50 | doub | 1.48Å | 1.46Å | |
| P43 | O44 | sing | 1.61Å | 1.64Å | |
| O44 | C46 | sing | 1.43Å | 1.40Å | |
| C46 | C48 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | 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 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C36 | H363 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C51 | O41 | C01 | 114.5° | 117.0° |
| O41 | C51 | H511 | 109.5° | 109.5° |
| O41 | C51 | H512 | 109.4° | 109.5° |
| O41 | C51 | H513 | 109.5° | 109.5° |
| O41 | C01 | C06 | 118.8° | 120.1° |
| O41 | C01 | C02 | 120.4° | 120.1° |
| C06 | C01 | C02 | 120.9° | 119.9° |
| C01 | C06 | C05 | 119.8° | 120.0° |
| C01 | C06 | H061 | 120.1° | 120.0° |
| C01 | C02 | C03 | 119.8° | 119.9° |
| C01 | C02 | H021 | 120.1° | 120.1° |
| C06 | C05 | C04 | 118.9° | 120.1° |
| C06 | C05 | H051 | 120.5° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.1° |
| C36 | C38 | C37 | 112.4° | 109.5° |
| C38 | C36 | H363 | 109.5° | 109.5° |
| C38 | C36 | H362 | 109.5° | 109.5° |
| C38 | C36 | H361 | 109.5° | 109.5° |
| C36 | C38 | H381 | 108.7° | 109.4° |
| C36 | C38 | H382 | 108.7° | 109.5° |
| C38 | C37 | C11 | 109.0° | 109.5° |
| C38 | C37 | C39 | 110.8° | 109.5° |
| C38 | C37 | H371 | 108.9° | 109.5° |
| C37 | C38 | H381 | 108.7° | 109.5° |
| C37 | C38 | H382 | 108.7° | 109.5° |
| C02 | C03 | C04 | 118.9° | 120.0° |
| C03 | C02 | H021 | 120.1° | 120.0° |
| C02 | C03 | H031 | 120.6° | 120.0° |
| O14 | C13 | C12 | 108.8° | 109.4° |
| O14 | C13 | C15 | 112.9° | 109.5° |
| O14 | C13 | H131 | 110.9° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C05 | C04 | C03 | 121.7° | 120.1° |
| C05 | C04 | S07 | 118.2° | 119.9° |
| C04 | C05 | H051 | 120.5° | 119.9° |
| C37 | C11 | N10 | 113.8° | 109.5° |
| C11 | C37 | C39 | 109.8° | 109.5° |
| C37 | C11 | H112 | 108.4° | 109.5° |
| C37 | C11 | H111 | 108.4° | 109.5° |
| C11 | C37 | H371 | 109.1° | 109.4° |
| C11 | N10 | C12 | 121.1° | 120.0° |
| C11 | N10 | S07 | 116.4° | 120.0° |
| N10 | C11 | H112 | 108.4° | 109.5° |
| N10 | C11 | H111 | 108.3° | 109.5° |
| C37 | C39 | C40 | 109.2° | 109.5° |
| C39 | C37 | H371 | 109.2° | 109.5° |
| C37 | C39 | H392 | 109.5° | 109.5° |
| C37 | C39 | H391 | 109.5° | 109.5° |
| C13 | C12 | N10 | 110.3° | 109.5° |
| C12 | C13 | C15 | 106.1° | 109.5° |
| C12 | C13 | H131 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.2° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C12 | N10 | S07 | 111.1° | 120.0° |
| N10 | C12 | H122 | 109.3° | 109.5° |
| N10 | C12 | H121 | 109.3° | 109.5° |
| C03 | C04 | S07 | 120.0° | 119.9° |
| C04 | C03 | H031 | 120.5° | 120.0° |
| C04 | S07 | N10 | 105.1° | 107.2° |
| C04 | S07 | O09 | 107.4° | 106.4° |
| C04 | S07 | O08 | 112.9° | 106.4° |
| C13 | C15 | C28 | 111.6° | 109.5° |
| C13 | C15 | N16 | 106.6° | 109.5° |
| C15 | C13 | H131 | 109.0° | 109.5° |
| C13 | C15 | H151 | 110.1° | 109.5° |
| N10 | S07 | O09 | 112.6° | 106.4° |
| N10 | S07 | O08 | 109.3° | 106.3° |
| C40 | C39 | H392 | 109.6° | 109.4° |
| C40 | C39 | H391 | 109.5° | 109.5° |
| C39 | C40 | H403 | 109.5° | 109.5° |
| C39 | C40 | H401 | 109.5° | 109.4° |
| C39 | C40 | H402 | 109.5° | 109.5° |
| O09 | S07 | O08 | 109.5° | 123.2° |
| C28 | C15 | N16 | 107.4° | 109.5° |
| C15 | C28 | C29 | 107.7° | 109.5° |
| C28 | C15 | H151 | 110.0° | 109.5° |
| C15 | C28 | H281 | 109.9° | 109.4° |
| C15 | C28 | H282 | 109.9° | 109.4° |
| C15 | N16 | C17 | 127.5° | 120.0° |
| N16 | C15 | H151 | 111.1° | 109.4° |
| C15 | N16 | H161 | 116.3° | 120.0° |
| C28 | C29 | C34 | 119.4° | 120.0° |
| C28 | C29 | C30 | 120.6° | 119.9° |
| C29 | C28 | H281 | 109.9° | 109.5° |
| C29 | C28 | H282 | 109.9° | 109.5° |
| N16 | C17 | O19 | 113.3° | 120.0° |
| N16 | C17 | O18 | 122.8° | 120.1° |
| C17 | N16 | H161 | 116.3° | 120.1° |
| C34 | C29 | C30 | 120.0° | 120.1° |
| C29 | C34 | C33 | 120.1° | 120.1° |
| C29 | C34 | H341 | 120.0° | 120.0° |
| C29 | C30 | C31 | 119.4° | 120.0° |
| C29 | C30 | H301 | 120.3° | 120.0° |
| O19 | C17 | O18 | 124.0° | 120.0° |
| C17 | O19 | C20 | 118.8° | 117.0° |
| O19 | C20 | C21 | 106.6° | 110.6° |
| O19 | C20 | C23 | 107.9° | 110.5° |
| O19 | C20 | H201 | 114.2° | 110.5° |
| C34 | C33 | C32 | 119.6° | 119.9° |
| C34 | C33 | H331 | 120.2° | 120.1° |
| C33 | C34 | H341 | 120.0° | 119.9° |
| O22 | C21 | C20 | 104.9° | 104.8° |
| C21 | O22 | C24 | 106.2° | 106.0° |
| O22 | C21 | H212 | 110.6° | 110.4° |
| O22 | C21 | H211 | 110.6° | 110.4° |
| C21 | C20 | C23 | 103.5° | 104.1° |
| C21 | C20 | H201 | 112.7° | 110.5° |
| C20 | C21 | H212 | 110.6° | 110.3° |
| C20 | C21 | H211 | 110.6° | 110.4° |
| C30 | C31 | C32 | 120.5° | 119.9° |
| C31 | C30 | H301 | 120.3° | 119.9° |
| C30 | C31 | H311 | 119.7° | 120.1° |
| O22 | C24 | O27 | 106.4° | 109.1° |
| O22 | C24 | C23 | 108.5° | 104.9° |
| O22 | C24 | H241 | 109.1° | 111.8° |
| C20 | C23 | C24 | 106.4° | 104.4° |
| C20 | C23 | C25 | 114.4° | 109.1° |
| C23 | C20 | H201 | 111.3° | 110.5° |
| C20 | C23 | H231 | 108.8° | 113.1° |
| C26 | O27 | C24 | 106.5° | 110.2° |
| O27 | C26 | C25 | 108.4° | 105.6° |
| O27 | C26 | H261 | 109.7° | 110.8° |
| O27 | C26 | H262 | 109.7° | 109.5° |
| O27 | C24 | C23 | 109.6° | 107.1° |
| O27 | C24 | H241 | 108.4° | 111.7° |
| C33 | C32 | C31 | 120.4° | 119.9° |
| C33 | C32 | O35 | 120.4° | 120.1° |
| C32 | C33 | H331 | 120.2° | 120.0° |
| C26 | C25 | C23 | 105.8° | 101.0° |
| C25 | C26 | H261 | 109.7° | 110.3° |
| C25 | C26 | H262 | 109.7° | 110.3° |
| C26 | C25 | H252 | 110.4° | 111.2° |
| C26 | C25 | H251 | 110.4° | 111.1° |
| C24 | C23 | C25 | 105.6° | 102.2° |
| C23 | C24 | H241 | 114.5° | 111.8° |
| C24 | C23 | H231 | 113.5° | 113.4° |
| C31 | C32 | O35 | 119.1° | 120.0° |
| C32 | C31 | H311 | 119.8° | 120.0° |
| C25 | C23 | H231 | 108.2° | 113.7° |
| C23 | C25 | H252 | 110.4° | 111.1° |
| C23 | C25 | H251 | 110.4° | 111.1° |
| C32 | O35 | C42 | 114.5° | 117.0° |
| O35 | C42 | P43 | 111.7° | 109.5° |
| O35 | C42 | H421 | 108.9° | 109.5° |
| O35 | C42 | H422 | 108.9° | 109.5° |
| C42 | P43 | O45 | 111.6° | 109.5° |
| C42 | P43 | O50 | 105.9° | 109.5° |
| C42 | P43 | O44 | 107.4° | 109.5° |
| P43 | C42 | H421 | 108.9° | 109.4° |
| P43 | C42 | H422 | 108.9° | 109.4° |
| C49 | C47 | O45 | 110.2° | 109.5° |
| C49 | C47 | H471 | 109.3° | 109.5° |
| C49 | C47 | H472 | 109.3° | 109.5° |
| C47 | C49 | H491 | 109.5° | 109.5° |
| C47 | C49 | H492 | 109.5° | 109.5° |
| C47 | C49 | H493 | 109.5° | 109.5° |
| C47 | O45 | P43 | 121.4° | 123.0° |
| O45 | C47 | H471 | 109.3° | 109.5° |
| O45 | C47 | H472 | 109.3° | 109.5° |
| O45 | P43 | O50 | 110.1° | 109.5° |
| O45 | P43 | O44 | 110.8° | 109.5° |
| O50 | P43 | O44 | 110.9° | 109.5° |
| P43 | O44 | C46 | 117.2° | 123.0° |
| O44 | C46 | C48 | 108.6° | 109.5° |
| O44 | C46 | H461 | 109.7° | 109.5° |
| O44 | C46 | H462 | 109.7° | 109.5° |
| C48 | C46 | H461 | 109.7° | 109.5° |
| C48 | C46 | H462 | 109.7° | 109.4° |
| C46 | C48 | H482 | 109.5° | 109.5° |
| C46 | C48 | H481 | 109.5° | 109.5° |
| C46 | C48 | H483 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 110.5° |
| H261 | C26 | H262 | 109.5° | 110.2° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H252 | C25 | H251 | 109.5° | 111.0° |
| H363 | C36 | H362 | 109.5° | 109.4° |
| H363 | C36 | H361 | 109.5° | 109.4° |
| H362 | C36 | H361 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H392 | C39 | H391 | 109.5° | 109.5° |
| H403 | C40 | H401 | 109.5° | 109.4° |
| H403 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.4° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H471 | C47 | H472 | 109.5° | 109.5° |
| H482 | C48 | H481 | 109.5° | 109.5° |
| H482 | C48 | H483 | 109.5° | 109.4° |
| H481 | C48 | H483 | 109.5° | 109.5° |
| H491 | C49 | H492 | 109.5° | 109.5° |
| H491 | C49 | H493 | 109.4° | 109.5° |
| H492 | C49 | H493 | 109.5° | 109.5° |
| H511 | C51 | H512 | 109.5° | 109.5° |
| H511 | C51 | H513 | 109.5° | 109.5° |
| H512 | C51 | H513 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C51 | O41 | C01 | C06 | 165.6° | 180.0° |
| C51 | O41 | C01 | C02 | 14.2° | 0.3° |
| O41 | C51 | H511 | H512 | 120.0° | 120.0° |
| O41 | C51 | H511 | H513 | 120.0° | 120.0° |
| O41 | C51 | H512 | H513 | 120.0° | 120.0° |
| O41 | C01 | C06 | C02 | 179.8° | 179.6° |
| O41 | C01 | C06 | C05 | 180.0° | 179.7° |
| O41 | C01 | C02 | C03 | 179.2° | 179.7° |
| O41 | C01 | C02 | H021 | 0.8° | 0.4° |
| O41 | C01 | C06 | H061 | 0.0° | 0.4° |
| C01 | O41 | C51 | H511 | 180.0° | 60.0° |
| C01 | O41 | C51 | H512 | 60.0° | 60.0° |
| C01 | O41 | C51 | H513 | 60.0° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.9° | 0.1° |
| C01 | C06 | C05 | C04 | 0.7° | 0.1° |
| C06 | C01 | C02 | H021 | 179.0° | 180.0° |
| C01 | C06 | C05 | H051 | 179.3° | 179.9° |
| C02 | C01 | C06 | C05 | 0.2° | 0.1° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C01 | C02 | C03 | H031 | 179.2° | 179.9° |
| C02 | C01 | C06 | H061 | 179.8° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.8° | 0.0° |
| C06 | C05 | C04 | S07 | 178.0° | 180.0° |
| C36 | C38 | C37 | H381 | 120.4° | 120.0° |
| C36 | C38 | C37 | H382 | 120.4° | 120.0° |
| C36 | C38 | C37 | C11 | 74.3° | 60.8° |
| C36 | C38 | C37 | C39 | 46.6° | 179.1° |
| C38 | C36 | H363 | H362 | 120.0° | 120.0° |
| C38 | C36 | H363 | H361 | 120.0° | 120.0° |
| C38 | C36 | H362 | H361 | 120.0° | 120.1° |
| C36 | C38 | C37 | H371 | 166.7° | 59.1° |
| C36 | C38 | H381 | H382 | 118.7° | 120.0° |
| C38 | C37 | C11 | C39 | 121.6° | 120.0° |
| C38 | C37 | C11 | H371 | 118.8° | 120.0° |
| C38 | C37 | C11 | N10 | 172.3° | 178.7° |
| C38 | C37 | C39 | H371 | 119.9° | 120.0° |
| C38 | C37 | C39 | C40 | 66.3° | 158.3° |
| C38 | C37 | C11 | H112 | 51.7° | 61.3° |
| C38 | C37 | C11 | H111 | 67.1° | 58.6° |
| C37 | C38 | C36 | H363 | 180.0° | 56.9° |
| C37 | C38 | C36 | H362 | 60.0° | 176.9° |
| C37 | C38 | C36 | H361 | 60.0° | 63.0° |
| C37 | C38 | H381 | H382 | 118.7° | 120.0° |
| C38 | C37 | C39 | H392 | 173.8° | 38.3° |
| C38 | C37 | C39 | H391 | 53.7° | 81.7° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | S07 | 178.7° | 180.0° |
| O14 | C13 | C12 | C15 | 121.8° | 120.0° |
| O14 | C13 | C12 | H131 | 121.0° | 120.0° |
| O14 | C13 | C12 | N10 | 157.9° | 65.0° |
| O14 | C13 | C15 | H131 | 123.7° | 120.1° |
| O14 | C13 | C15 | C28 | 48.4° | 60.1° |
| O14 | C13 | C15 | N16 | 68.6° | 180.0° |
| O14 | C13 | C15 | H151 | 170.8° | 60.0° |
| O14 | C13 | C12 | H122 | 82.0° | 175.0° |
| O14 | C13 | C12 | H121 | 37.7° | 55.0° |
| C05 | C04 | C03 | S07 | 178.8° | 180.0° |
| C05 | C04 | S07 | N10 | 91.8° | 91.2° |
| C05 | C04 | S07 | O09 | 28.3° | 155.2° |
| C05 | C04 | S07 | O08 | 149.2° | 22.2° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C05 | C06 | H061 | 179.3° | 180.0° |
| C37 | C11 | N10 | H112 | 120.7° | 120.0° |
| C37 | C11 | N10 | H111 | 120.6° | 120.0° |
| C11 | C37 | C39 | H371 | 119.6° | 119.9° |
| C37 | C11 | N10 | C12 | 88.3° | 98.2° |
| C37 | C11 | N10 | S07 | 131.5° | 81.8° |
| C11 | C37 | C39 | C40 | 173.3° | 81.6° |
| C37 | C11 | H112 | H111 | 118.1° | 120.0° |
| C11 | C37 | C38 | H381 | 165.2° | 179.2° |
| C11 | C37 | C38 | H382 | 46.1° | 59.2° |
| C11 | C37 | C39 | H392 | 53.3° | 158.4° |
| C11 | C37 | C39 | H391 | 66.8° | 38.4° |
| N10 | C11 | C37 | C39 | 66.1° | 61.3° |
| C11 | N10 | C12 | C13 | 98.1° | 85.0° |
| C11 | N10 | C12 | S07 | 142.0° | 180.0° |
| C11 | N10 | S07 | C04 | 51.0° | 97.2° |
| C11 | N10 | S07 | O09 | 167.6° | 149.2° |
| C11 | N10 | S07 | O08 | 70.4° | 16.3° |
| N10 | C11 | H112 | H111 | 118.0° | 120.0° |
| C11 | N10 | C12 | H122 | 141.8° | 35.0° |
| C11 | N10 | C12 | H121 | 22.1° | 155.0° |
| N10 | C11 | C37 | H371 | 53.5° | 58.6° |
| C37 | C39 | C40 | H392 | 120.0° | 120.0° |
| C37 | C39 | C40 | H391 | 119.9° | 120.0° |
| C39 | C37 | C11 | H112 | 173.2° | 58.7° |
| C39 | C37 | C11 | H111 | 54.5° | 178.7° |
| C39 | C37 | C38 | H381 | 73.8° | 59.2° |
| C39 | C37 | C38 | H382 | 167.1° | 60.9° |
| C37 | C39 | H392 | H391 | 120.1° | 120.0° |
| C37 | C39 | C40 | H403 | 180.0° | 53.4° |
| C37 | C39 | C40 | H401 | 60.0° | 66.5° |
| C37 | C39 | C40 | H402 | 60.0° | 173.4° |
| C13 | C12 | N10 | H122 | 120.1° | 120.0° |
| C13 | C12 | N10 | H121 | 120.2° | 120.0° |
| C12 | C13 | C15 | H131 | 117.2° | 120.0° |
| C13 | C12 | N10 | S07 | 119.9° | 95.0° |
| C12 | C13 | C15 | C28 | 70.7° | 180.0° |
| C12 | C13 | C15 | N16 | 172.3° | 60.0° |
| C12 | C13 | C15 | H151 | 51.7° | 60.0° |
| C13 | C12 | H122 | H121 | 119.6° | 120.0° |
| C12 | C13 | O14 | H141 | 180.0° | 60.0° |
| C12 | N10 | S07 | C04 | 93.0° | 82.8° |
| N10 | C12 | C13 | C15 | 80.4° | 175.0° |
| C12 | N10 | S07 | O09 | 23.6° | 30.7° |
| C12 | N10 | S07 | O08 | 145.6° | 163.7° |
| N10 | C12 | C13 | H131 | 36.8° | 55.0° |
| C12 | N10 | C11 | H112 | 32.3° | 21.8° |
| C12 | N10 | C11 | H111 | 151.0° | 141.8° |
| N10 | C12 | H122 | H121 | 119.6° | 120.0° |
| C03 | C04 | S07 | N10 | 87.1° | 88.8° |
| C03 | C04 | S07 | O09 | 152.8° | 24.7° |
| C03 | C04 | S07 | O08 | 32.0° | 157.7° |
| C04 | C03 | C02 | H021 | 179.2° | 180.0° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C04 | S07 | N10 | O09 | 116.6° | 113.6° |
| C04 | S07 | N10 | O08 | 121.4° | 113.5° |
| C04 | S07 | O09 | O08 | 122.9° | 123.0° |
| S07 | C04 | C03 | H031 | 1.3° | 0.0° |
| S07 | C04 | C05 | H051 | 2.0° | 0.0° |
| C13 | C15 | C28 | N16 | 116.4° | 120.0° |
| C13 | C15 | C28 | H151 | 122.5° | 120.0° |
| C13 | C15 | N16 | H151 | 119.9° | 120.0° |
| C13 | C15 | C28 | C29 | 178.1° | 175.0° |
| C13 | C15 | N16 | C17 | 109.3° | 60.0° |
| C13 | C15 | C28 | H281 | 58.4° | 65.0° |
| C13 | C15 | C28 | H282 | 62.1° | 55.0° |
| C15 | C13 | C12 | H122 | 39.8° | 55.0° |
| C15 | C13 | C12 | H121 | 159.5° | 65.0° |
| C13 | C15 | N16 | H161 | 70.7° | 120.1° |
| C15 | C13 | O14 | H141 | 62.5° | 59.9° |
| N10 | S07 | O09 | O08 | 121.9° | 122.9° |
| S07 | N10 | C11 | H112 | 107.8° | 158.2° |
| S07 | N10 | C11 | H111 | 10.9° | 38.2° |
| S07 | N10 | C12 | H122 | 0.2° | 145.0° |
| S07 | N10 | C12 | H121 | 120.0° | 25.0° |
| C40 | C39 | C37 | H371 | 53.7° | 38.3° |
| C40 | C39 | H392 | H391 | 120.2° | 120.0° |
| C39 | C40 | H403 | H401 | 120.0° | 119.9° |
| C39 | C40 | H403 | H402 | 120.0° | 120.0° |
| C39 | C40 | H401 | H402 | 120.0° | 120.0° |
| C28 | C15 | N16 | H151 | 120.4° | 120.0° |
| C15 | C28 | C29 | H281 | 119.7° | 120.0° |
| C15 | C28 | C29 | H282 | 119.7° | 120.0° |
| C28 | C15 | N16 | C17 | 131.0° | 60.0° |
| C15 | C28 | C29 | C34 | 108.4° | 90.0° |
| C15 | C28 | C29 | C30 | 72.0° | 89.7° |
| C28 | C15 | C13 | H131 | 172.1° | 60.0° |
| C15 | C28 | H281 | H282 | 120.8° | 120.0° |
| C28 | C15 | N16 | H161 | 49.0° | 119.9° |
| N16 | C15 | C28 | C29 | 61.7° | 65.0° |
| C15 | N16 | C17 | H161 | 180.0° | 179.9° |
| C15 | N16 | C17 | O19 | 176.9° | 179.9° |
| C15 | N16 | C17 | O18 | 4.0° | 0.0° |
| N16 | C15 | C13 | H131 | 55.1° | 60.0° |
| N16 | C15 | C28 | H281 | 58.0° | 55.0° |
| N16 | C15 | C28 | H282 | 178.6° | 175.0° |
| C28 | C29 | C34 | C30 | 179.6° | 179.7° |
| C28 | C29 | C34 | C33 | 179.1° | 179.7° |
| C28 | C29 | C30 | C31 | 179.4° | 179.9° |
| C29 | C28 | C15 | H151 | 59.4° | 55.0° |
| C29 | C28 | H281 | H282 | 120.8° | 120.0° |
| C28 | C29 | C30 | H301 | 0.6° | 0.0° |
| C28 | C29 | C34 | H341 | 0.9° | 0.0° |
| N16 | C17 | O19 | O18 | 179.1° | 179.9° |
| N16 | C17 | O19 | C20 | 175.5° | 180.0° |
| C17 | N16 | C15 | H151 | 10.6° | 180.0° |
| C29 | C34 | C33 | H341 | 180.0° | 179.7° |
| C34 | C29 | C30 | C31 | 1.0° | 0.4° |
| C29 | C34 | C33 | C32 | 1.2° | 0.5° |
| C34 | C29 | C28 | H281 | 11.4° | 30.0° |
| C34 | C29 | C28 | H282 | 131.9° | 150.0° |
| C34 | C29 | C30 | H301 | 179.0° | 179.7° |
| C29 | C34 | C33 | H331 | 178.8° | 179.6° |
| C30 | C29 | C34 | C33 | 1.3° | 0.6° |
| C29 | C30 | C31 | H301 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.7° | 0.1° |
| C30 | C29 | C28 | H281 | 168.2° | 150.3° |
| C30 | C29 | C28 | H282 | 47.7° | 30.3° |
| C29 | C30 | C31 | H311 | 179.3° | 179.9° |
| C30 | C29 | C34 | H341 | 178.7° | 179.7° |
| C17 | O19 | C20 | C21 | 135.8° | 95.3° |
| C17 | O19 | C20 | C23 | 113.6° | 149.9° |
| C17 | O19 | C20 | H201 | 10.7° | 27.4° |
| O19 | C17 | N16 | H161 | 3.1° | 0.0° |
| O18 | C17 | O19 | C20 | 5.4° | 0.1° |
| O18 | C17 | N16 | H161 | 176.0° | 179.9° |
| O19 | C20 | C21 | O22 | 81.2° | 93.2° |
| O19 | C20 | C21 | C23 | 113.6° | 118.7° |
| O19 | C20 | C21 | H201 | 126.0° | 122.6° |
| O19 | C20 | C23 | H201 | 126.0° | 122.5° |
| O19 | C20 | C23 | C24 | 85.1° | 115.8° |
| O19 | C20 | C23 | C25 | 31.1° | 7.1° |
| O19 | C20 | C21 | H212 | 38.0° | 148.0° |
| O19 | C20 | C21 | H211 | 159.5° | 25.7° |
| O19 | C20 | C23 | H231 | 152.2° | 120.5° |
| C34 | C33 | C32 | H331 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 0.8° | 0.2° |
| C34 | C33 | C32 | O35 | 179.4° | 179.8° |
| O22 | C21 | C20 | H212 | 119.3° | 118.8° |
| O22 | C21 | C20 | H211 | 119.3° | 118.8° |
| O22 | C21 | C20 | C23 | 32.4° | 25.6° |
| C21 | O22 | C24 | O27 | 126.2° | 152.4° |
| C21 | O22 | C24 | C23 | 8.3° | 37.9° |
| O22 | C21 | C20 | H201 | 152.8° | 144.2° |
| O22 | C21 | H212 | H211 | 122.1° | 122.3° |
| C21 | O22 | C24 | H241 | 117.0° | 83.5° |
| C20 | C21 | O22 | C24 | 25.6° | 40.1° |
| C21 | C20 | C23 | H201 | 121.3° | 118.7° |
| C21 | C20 | C23 | C24 | 27.6° | 3.0° |
| C21 | C20 | C23 | C25 | 143.8° | 111.7° |
| C20 | C21 | H212 | H211 | 122.1° | 122.3° |
| C21 | C20 | C23 | H231 | 95.1° | 120.7° |
| C30 | C31 | C32 | C33 | 0.6° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | O35 | 179.6° | 180.0° |
| O22 | C24 | C23 | C20 | 12.1° | 20.4° |
| O22 | C24 | O27 | C26 | 138.7° | 112.9° |
| O22 | C24 | O27 | C23 | 117.1° | 113.1° |
| O22 | C24 | O27 | H241 | 117.3° | 124.1° |
| O22 | C24 | C23 | H241 | 122.1° | 121.4° |
| O22 | C24 | C23 | C25 | 134.1° | 93.2° |
| C24 | O22 | C21 | H212 | 144.8° | 78.7° |
| C24 | O22 | C21 | H211 | 93.7° | 158.9° |
| O22 | C24 | C23 | H231 | 107.5° | 143.9° |
| C20 | C23 | C24 | O27 | 103.6° | 136.3° |
| C20 | C23 | C25 | C26 | 105.5° | 144.6° |
| C20 | C23 | C24 | C25 | 122.0° | 113.6° |
| C20 | C23 | C24 | H231 | 119.6° | 123.5° |
| C20 | C23 | C25 | H231 | 121.4° | 127.3° |
| C23 | C20 | C21 | H212 | 151.7° | 93.2° |
| C23 | C20 | C21 | H211 | 86.9° | 144.4° |
| C20 | C23 | C24 | H241 | 134.3° | 101.0° |
| C20 | C23 | C25 | H252 | 135.1° | 97.4° |
| C20 | C23 | C25 | H251 | 13.9° | 26.7° |
| O27 | C26 | C25 | H261 | 119.8° | 119.8° |
| O27 | C26 | C25 | H262 | 119.8° | 118.2° |
| C26 | O27 | C24 | C23 | 21.6° | 0.2° |
| O27 | C26 | C25 | C23 | 2.9° | 35.8° |
| C26 | O27 | C24 | H241 | 104.0° | 123.0° |
| O27 | C26 | H261 | H262 | 120.5° | 121.4° |
| O27 | C26 | C25 | H252 | 122.4° | 153.8° |
| O27 | C26 | C25 | H251 | 116.5° | 82.1° |
| C24 | O27 | C26 | C25 | 12.7° | 22.8° |
| O27 | C24 | C23 | H241 | 122.1° | 122.7° |
| O27 | C24 | C23 | C25 | 18.4° | 22.7° |
| C24 | O27 | C26 | H261 | 107.1° | 142.2° |
| C24 | O27 | C26 | H262 | 132.5° | 95.9° |
| O27 | C24 | C23 | H231 | 136.8° | 100.2° |
| C33 | C32 | C31 | O35 | 179.8° | 179.9° |
| C33 | C32 | O35 | C42 | 111.3° | 0.1° |
| C33 | C32 | C31 | H311 | 179.4° | 180.0° |
| C32 | C33 | C34 | H341 | 178.8° | 179.8° |
| C26 | C25 | C23 | C24 | 11.2° | 34.5° |
| C26 | C25 | C23 | H252 | 119.4° | 118.0° |
| C26 | C25 | C23 | H251 | 119.4° | 117.9° |
| C25 | C26 | H261 | H262 | 120.5° | 122.0° |
| C26 | C25 | C23 | H231 | 133.1° | 88.2° |
| C26 | C25 | H252 | H251 | 121.7° | 124.2° |
| C24 | C23 | C25 | H231 | 121.9° | 122.6° |
| C24 | C23 | C20 | H201 | 148.9° | 121.7° |
| C24 | C23 | C25 | H252 | 108.2° | 152.5° |
| C24 | C23 | C25 | H251 | 130.7° | 83.4° |
| C31 | C32 | O35 | C42 | 68.5° | 180.0° |
| C32 | C31 | C30 | H301 | 179.3° | 180.0° |
| C31 | C32 | C33 | H331 | 179.1° | 179.9° |
| C25 | C23 | C20 | H201 | 94.9° | 129.7° |
| C25 | C23 | C24 | H241 | 103.7° | 145.4° |
| C23 | C25 | C26 | H261 | 116.9° | 155.6° |
| C23 | C25 | C26 | H262 | 122.7° | 82.4° |
| C23 | C25 | H252 | H251 | 121.7° | 124.1° |
| C32 | O35 | C42 | P43 | 160.9° | 75.0° |
| O35 | C32 | C31 | H311 | 0.4° | 0.1° |
| O35 | C32 | C33 | H331 | 0.7° | 0.0° |
| C32 | O35 | C42 | H421 | 78.7° | 165.0° |
| C32 | O35 | C42 | H422 | 40.6° | 44.9° |
| O35 | C42 | P43 | H421 | 120.3° | 120.0° |
| O35 | C42 | P43 | H422 | 120.3° | 120.0° |
| O35 | C42 | P43 | O45 | 3.9° | 60.0° |
| O35 | C42 | P43 | O50 | 123.6° | 60.0° |
| O35 | C42 | P43 | O44 | 117.8° | 180.0° |
| O35 | C42 | H421 | H422 | 118.9° | 120.1° |
| C42 | P43 | O45 | C47 | 35.5° | 175.0° |
| C42 | P43 | O45 | O50 | 117.3° | 120.0° |
| C42 | P43 | O45 | O44 | 119.7° | 120.0° |
| C42 | P43 | O50 | O44 | 116.3° | 120.0° |
| C42 | P43 | O44 | C46 | 74.4° | 175.0° |
| P43 | C42 | H421 | H422 | 119.0° | 119.9° |
| C49 | C47 | O45 | H471 | 120.1° | 120.0° |
| C49 | C47 | O45 | H472 | 120.1° | 120.0° |
| C49 | C47 | O45 | P43 | 112.1° | 180.0° |
| C49 | C47 | H471 | H472 | 119.7° | 120.0° |
| C47 | C49 | H491 | H492 | 120.0° | 120.0° |
| C47 | C49 | H491 | H493 | 120.0° | 120.0° |
| C47 | C49 | H492 | H493 | 120.0° | 120.0° |
| C47 | O45 | P43 | O50 | 81.8° | 55.0° |
| C47 | O45 | P43 | O44 | 155.2° | 65.0° |
| O45 | C47 | H471 | H472 | 119.6° | 120.0° |
| O45 | C47 | C49 | H491 | 180.0° | 60.0° |
| O45 | C47 | C49 | H492 | 60.0° | 60.0° |
| O45 | C47 | C49 | H493 | 60.0° | 180.0° |
| O45 | P43 | O50 | O44 | 123.0° | 120.0° |
| O45 | P43 | O44 | C46 | 163.4° | 65.0° |
| O45 | P43 | C42 | H421 | 124.2° | 180.0° |
| O45 | P43 | C42 | H422 | 116.5° | 60.0° |
| P43 | O45 | C47 | H471 | 127.8° | 60.0° |
| P43 | O45 | C47 | H472 | 8.0° | 60.0° |
| O50 | P43 | O44 | C46 | 40.9° | 55.0° |
| O50 | P43 | C42 | H421 | 116.1° | 60.0° |
| O50 | P43 | C42 | H422 | 3.3° | 180.0° |
| P43 | O44 | C46 | C48 | 156.2° | 180.0° |
| O44 | P43 | C42 | H421 | 2.5° | 60.0° |
| O44 | P43 | C42 | H422 | 121.8° | 60.0° |
| P43 | O44 | C46 | H461 | 36.4° | 60.0° |
| P43 | O44 | C46 | H462 | 83.9° | 60.0° |
| O44 | C46 | C48 | H461 | 119.8° | 120.0° |
| O44 | C46 | C48 | H462 | 119.9° | 120.0° |
| O44 | C46 | H461 | H462 | 120.4° | 120.0° |
| O44 | C46 | C48 | H482 | 180.0° | 60.0° |
| O44 | C46 | C48 | H481 | 60.0° | 180.0° |
| O44 | C46 | C48 | H483 | 60.0° | 60.0° |
| C48 | C46 | H461 | H462 | 120.4° | 120.0° |
| C46 | C48 | H482 | H481 | 120.0° | 120.0° |
| C46 | C48 | H482 | H483 | 120.0° | 120.0° |
| C46 | C48 | H481 | H483 | 120.0° | 120.0° |
| H131 | C13 | C15 | H151 | 65.5° | 180.0° |
| H131 | C13 | C12 | H122 | 157.0° | 65.0° |
| H131 | C13 | C12 | H121 | 83.3° | 175.0° |
| H131 | C13 | O14 | H141 | 60.1° | 180.0° |
| H151 | C15 | C28 | H281 | 179.1° | 175.0° |
| H151 | C15 | C28 | H282 | 60.3° | 65.0° |
| H151 | C15 | N16 | H161 | 169.4° | 0.1° |
| H201 | C20 | C21 | H212 | 87.9° | 25.4° |
| H201 | C20 | C21 | H211 | 33.5° | 97.0° |
| H201 | C20 | C23 | H231 | 26.2° | 2.0° |
| H241 | C24 | C23 | H231 | 14.7° | 22.5° |
| H261 | C26 | C25 | H252 | 2.5° | 86.5° |
| H261 | C26 | C25 | H251 | 123.6° | 37.7° |
| H262 | C26 | C25 | H252 | 117.8° | 35.5° |
| H262 | C26 | C25 | H251 | 3.3° | 159.7° |
| H021 | C02 | C03 | H031 | 0.8° | 0.0° |
| H051 | C05 | C06 | H061 | 0.7° | 0.0° |
| H112 | C11 | C37 | H371 | 67.1° | 178.6° |
| H111 | C11 | C37 | H371 | 174.1° | 61.4° |
| H231 | C23 | C25 | H252 | 13.7° | 29.9° |
| H231 | C23 | C25 | H251 | 107.5° | 154.0° |
| H301 | C30 | C31 | H311 | 0.7° | 0.0° |
| H331 | C33 | C34 | H341 | 1.2° | 0.1° |
| H363 | C36 | H362 | H361 | 120.0° | 120.0° |
| H363 | C36 | C38 | H381 | 59.6° | 177.0° |
| H363 | C36 | C38 | H382 | 59.6° | 63.1° |
| H362 | C36 | C38 | H381 | 60.4° | 63.1° |
| H362 | C36 | C38 | H382 | 179.6° | 56.9° |
| H361 | C36 | C38 | H381 | 179.6° | 57.0° |
| H361 | C36 | C38 | H382 | 60.4° | 177.0° |
| H371 | C37 | C38 | H381 | 46.3° | 60.8° |
| H371 | C37 | C38 | H382 | 72.8° | 179.1° |
| H371 | C37 | C39 | H392 | 66.3° | 81.7° |
| H371 | C37 | C39 | H391 | 173.6° | 158.3° |
| H392 | C39 | C40 | H403 | 60.0° | 173.4° |
| H392 | C39 | C40 | H401 | 180.0° | 53.5° |
| H392 | C39 | C40 | H402 | 60.0° | 66.6° |
| H391 | C39 | C40 | H403 | 60.1° | 66.6° |
| H391 | C39 | C40 | H401 | 59.9° | 173.5° |
| H391 | C39 | C40 | H402 | 179.9° | 53.4° |
| H403 | C40 | H401 | H402 | 120.0° | 120.0° |
| H461 | C46 | C48 | H482 | 60.2° | 180.0° |
| H461 | C46 | C48 | H481 | 179.8° | 60.0° |
| H461 | C46 | C48 | H483 | 59.8° | 60.0° |
| H462 | C46 | C48 | H482 | 60.1° | 60.0° |
| H462 | C46 | C48 | H481 | 59.9° | 60.1° |
| H462 | C46 | C48 | H483 | 179.9° | 180.0° |
| H471 | C47 | C49 | H491 | 59.9° | 60.0° |
| H471 | C47 | C49 | H492 | 60.1° | 180.0° |
| H471 | C47 | C49 | H493 | 179.9° | 60.0° |
| H472 | C47 | C49 | H491 | 59.9° | 180.0° |
| H472 | C47 | C49 | H492 | 179.9° | 60.0° |
| H472 | C47 | C49 | H493 | 60.0° | 60.0° |
| H482 | C48 | H481 | H483 | 120.0° | 119.9° |
| H491 | C49 | H492 | H493 | 120.0° | 120.0° |
| H511 | C51 | H512 | H513 | 120.0° | 120.0° |
