XUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N40 | C01 | sing | 1.40Å | 1.42Å | |
| C01 | C02 | doub | 1.39Å | 1.52Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.52Å | Aromatic |
| C38 | C37 | sing | 1.53Å | 1.55Å | |
| C38 | C36 | sing | 1.53Å | 1.56Å | |
| C02 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.52Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.38Å | |
| C37 | C11 | sing | 1.53Å | 1.56Å | |
| C37 | C39 | sing | 1.53Å | 1.50Å | |
| C11 | N10 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | N10 | sing | 1.47Å | 1.52Å | |
| C03 | C04 | doub | 1.38Å | 1.53Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C04 | S07 | sing | 1.76Å | 1.85Å | |
| N10 | S07 | sing | 1.66Å | 1.76Å | |
| S07 | O08 | doub | 1.42Å | 1.46Å | |
| S07 | O09 | doub | 1.42Å | 1.47Å | |
| C15 | C28 | sing | 1.53Å | 1.56Å | |
| C15 | N16 | sing | 1.47Å | 1.44Å | |
| C28 | C29 | sing | 1.51Å | 1.58Å | |
| N16 | C17 | sing | 1.35Å | 1.49Å | |
| C17 | O19 | sing | 1.35Å | 1.47Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| C29 | C34 | doub | 1.38Å | 1.52Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.51Å | Aromatic |
| O19 | C20 | sing | 1.45Å | 1.44Å | |
| C34 | C33 | sing | 1.38Å | 1.55Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.54Å | Aromatic |
| O22 | C21 | sing | 1.44Å | 1.37Å | |
| O22 | C24 | sing | 1.44Å | 1.58Å | |
| C21 | C20 | sing | 1.54Å | 1.66Å | |
| O27 | C26 | sing | 1.44Å | 1.63Å | |
| O27 | C24 | sing | 1.43Å | 1.24Å | |
| C20 | C23 | sing | 1.54Å | 1.34Å | |
| C33 | C32 | doub | 1.39Å | 1.50Å | Aromatic |
| C26 | C25 | sing | 1.55Å | 1.31Å | |
| C24 | C23 | sing | 1.55Å | 1.59Å | |
| C25 | C23 | sing | 1.55Å | 1.49Å | |
| C31 | C32 | sing | 1.39Å | 1.52Å | Aromatic |
| C32 | O35 | sing | 1.36Å | 1.46Å | |
| O35 | C41 | sing | 1.43Å | 1.43Å | |
| C41 | P42 | sing | 1.82Å | 1.88Å | |
| C47 | C45 | sing | 1.53Å | 1.56Å | |
| P42 | O49 | doub | 1.48Å | 1.47Å | |
| P42 | O43 | sing | 1.61Å | 1.64Å | |
| P42 | O44 | sing | 1.61Å | 1.68Å | |
| O43 | C45 | sing | 1.43Å | 1.39Å | |
| O44 | C46 | sing | 1.43Å | 1.42Å | |
| C48 | C46 | sing | 1.53Å | 1.59Å | |
| 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 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | 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 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | 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 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | 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 | H393 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å | |
| N40 | H402 | 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) |
| N40 | C01 | C02 | 120.2° | 120.1° |
| N40 | C01 | C06 | 119.3° | 120.1° |
| C01 | N40 | H401 | 109.5° | 120.0° |
| C01 | N40 | H402 | 109.5° | 120.0° |
| C02 | C01 | C06 | 120.5° | 119.8° |
| C01 | C02 | C03 | 119.4° | 119.9° |
| C01 | C02 | H021 | 120.3° | 120.0° |
| C01 | C06 | C05 | 120.3° | 120.0° |
| C01 | C06 | H061 | 119.9° | 120.0° |
| C37 | C38 | C36 | 111.0° | 109.5° |
| C38 | C37 | C11 | 107.7° | 109.5° |
| C38 | C37 | C39 | 109.7° | 109.5° |
| C38 | C37 | H371 | 109.6° | 109.5° |
| C37 | C38 | H381 | 109.1° | 109.5° |
| C37 | C38 | H382 | 109.1° | 109.5° |
| C38 | C36 | H361 | 109.5° | 109.5° |
| C38 | C36 | H362 | 109.5° | 109.5° |
| C38 | C36 | H363 | 109.4° | 109.5° |
| C36 | C38 | H381 | 109.1° | 109.5° |
| C36 | C38 | H382 | 109.1° | 109.5° |
| C02 | C03 | C04 | 119.7° | 120.1° |
| C03 | C02 | H021 | 120.3° | 120.1° |
| C02 | C03 | H031 | 120.1° | 119.9° |
| C06 | C05 | C04 | 119.3° | 120.0° |
| C06 | C05 | H051 | 120.4° | 120.0° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| O14 | C13 | C12 | 110.6° | 109.5° |
| O14 | C13 | C15 | 109.5° | 109.4° |
| O14 | C13 | H131 | 111.3° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C11 | C37 | C39 | 110.0° | 109.5° |
| C37 | C11 | N10 | 112.2° | 109.5° |
| C37 | C11 | H111 | 108.8° | 109.5° |
| C37 | C11 | H112 | 108.8° | 109.5° |
| C11 | C37 | H371 | 109.5° | 109.5° |
| C39 | C37 | H371 | 110.3° | 109.4° |
| C37 | C39 | H392 | 109.5° | 109.4° |
| C37 | C39 | H393 | 109.5° | 109.4° |
| C37 | C39 | H391 | 109.5° | 109.5° |
| C11 | N10 | C12 | 118.5° | 119.9° |
| C11 | N10 | S07 | 115.9° | 120.1° |
| N10 | C11 | H111 | 108.8° | 109.5° |
| N10 | C11 | H112 | 108.8° | 109.4° |
| C13 | C12 | N10 | 110.6° | 109.5° |
| C12 | C13 | C15 | 107.4° | 109.5° |
| C12 | C13 | H131 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.2° | 109.5° |
| C13 | C12 | H121 | 109.2° | 109.5° |
| C12 | N10 | S07 | 112.7° | 120.0° |
| N10 | C12 | H122 | 109.2° | 109.5° |
| N10 | C12 | H121 | 109.2° | 109.4° |
| C03 | C04 | C05 | 120.7° | 120.2° |
| C03 | C04 | S07 | 119.8° | 119.9° |
| C04 | C03 | H031 | 120.1° | 120.0° |
| C05 | C04 | S07 | 119.4° | 119.9° |
| C04 | C05 | H051 | 120.3° | 120.0° |
| C13 | C15 | C28 | 111.7° | 109.5° |
| C13 | C15 | N16 | 109.5° | 109.5° |
| C15 | C13 | H131 | 109.1° | 109.5° |
| C13 | C15 | H151 | 109.5° | 109.5° |
| C04 | S07 | N10 | 105.5° | 107.2° |
| C04 | S07 | O08 | 111.1° | 106.4° |
| C04 | S07 | O09 | 112.7° | 106.4° |
| N10 | S07 | O08 | 111.6° | 106.4° |
| N10 | S07 | O09 | 111.5° | 106.4° |
| O08 | S07 | O09 | 104.6° | 123.1° |
| C28 | C15 | N16 | 106.0° | 109.5° |
| C15 | C28 | C29 | 106.1° | 109.4° |
| C28 | C15 | H151 | 109.2° | 109.5° |
| C15 | C28 | H282 | 110.3° | 109.5° |
| C15 | C28 | H281 | 110.3° | 109.4° |
| C15 | N16 | C17 | 124.8° | 120.0° |
| N16 | C15 | H151 | 110.9° | 109.5° |
| C15 | N16 | H161 | 117.6° | 120.0° |
| C28 | C29 | C34 | 121.7° | 120.0° |
| C28 | C29 | C30 | 118.5° | 120.0° |
| C29 | C28 | H282 | 110.3° | 109.5° |
| C29 | C28 | H281 | 110.3° | 109.5° |
| N16 | C17 | O19 | 114.7° | 120.0° |
| N16 | C17 | O18 | 121.1° | 120.1° |
| C17 | N16 | H161 | 117.6° | 120.0° |
| O19 | C17 | O18 | 124.2° | 119.9° |
| C17 | O19 | C20 | 113.7° | 117.0° |
| C34 | C29 | C30 | 119.7° | 120.1° |
| C29 | C34 | C33 | 119.7° | 120.1° |
| C29 | C34 | H341 | 120.1° | 119.9° |
| C29 | C30 | C31 | 120.2° | 120.1° |
| C29 | C30 | H301 | 119.9° | 120.0° |
| O19 | C20 | C21 | 107.3° | 110.6° |
| O19 | C20 | C23 | 113.3° | 110.5° |
| O19 | C20 | H201 | 111.4° | 110.5° |
| C34 | C33 | C32 | 120.5° | 119.9° |
| C34 | C33 | H331 | 119.8° | 120.0° |
| C33 | C34 | H341 | 120.1° | 120.0° |
| C30 | C31 | C32 | 120.6° | 120.0° |
| C31 | C30 | H301 | 119.9° | 120.0° |
| C30 | C31 | H311 | 119.7° | 120.0° |
| C21 | O22 | C24 | 105.7° | 106.0° |
| O22 | C21 | C20 | 101.9° | 104.8° |
| O22 | C21 | H212 | 111.4° | 110.3° |
| O22 | C21 | H211 | 111.4° | 110.5° |
| O22 | C24 | O27 | 110.4° | 109.1° |
| O22 | C24 | C23 | 103.3° | 104.9° |
| O22 | C24 | H241 | 109.9° | 111.8° |
| C21 | C20 | C23 | 102.5° | 104.1° |
| C21 | C20 | H201 | 108.5° | 110.5° |
| C20 | C21 | H212 | 111.3° | 110.4° |
| C20 | C21 | H211 | 111.3° | 110.4° |
| C26 | O27 | C24 | 105.5° | 110.2° |
| O27 | C26 | C25 | 108.7° | 105.5° |
| O27 | C26 | H261 | 109.7° | 110.8° |
| O27 | C26 | H262 | 109.7° | 109.6° |
| O27 | C24 | C23 | 107.4° | 107.1° |
| O27 | C24 | H241 | 115.5° | 111.7° |
| C20 | C23 | C24 | 104.8° | 104.4° |
| C20 | C23 | C25 | 111.7° | 109.0° |
| C23 | C20 | H201 | 113.2° | 110.5° |
| C20 | C23 | H231 | 113.9° | 113.1° |
| C33 | C32 | C31 | 119.3° | 119.9° |
| C33 | C32 | O35 | 121.2° | 120.1° |
| C32 | C33 | H331 | 119.8° | 120.0° |
| C26 | C25 | C23 | 107.4° | 101.0° |
| C25 | C26 | H261 | 109.6° | 110.3° |
| C25 | C26 | H262 | 109.6° | 110.3° |
| C26 | C25 | H252 | 110.0° | 111.1° |
| C26 | C25 | H251 | 110.0° | 111.2° |
| C24 | C23 | C25 | 104.6° | 102.2° |
| C23 | C24 | H241 | 109.7° | 111.8° |
| C24 | C23 | H231 | 109.9° | 113.4° |
| C25 | C23 | H231 | 111.3° | 113.8° |
| C23 | C25 | H252 | 110.0° | 111.1° |
| C23 | C25 | H251 | 110.0° | 111.1° |
| C31 | C32 | O35 | 119.5° | 120.0° |
| C32 | C31 | H311 | 119.7° | 120.0° |
| C32 | O35 | C41 | 110.0° | 117.0° |
| O35 | C41 | P42 | 112.0° | 109.5° |
| O35 | C41 | H412 | 108.8° | 109.5° |
| O35 | C41 | H411 | 108.8° | 109.4° |
| C41 | P42 | O49 | 108.3° | 109.4° |
| C41 | P42 | O43 | 108.5° | 109.5° |
| C41 | P42 | O44 | 107.7° | 109.5° |
| P42 | C41 | H412 | 108.9° | 109.5° |
| P42 | C41 | H411 | 108.8° | 109.5° |
| C47 | C45 | O43 | 110.9° | 109.5° |
| C47 | C45 | H452 | 109.1° | 109.4° |
| C47 | C45 | H451 | 109.1° | 109.4° |
| C45 | C47 | H473 | 109.5° | 109.5° |
| C45 | C47 | H472 | 109.5° | 109.5° |
| C45 | C47 | H471 | 109.5° | 109.5° |
| O49 | P42 | O43 | 110.2° | 109.5° |
| O49 | P42 | O44 | 109.6° | 109.5° |
| O43 | P42 | O44 | 112.4° | 109.5° |
| P42 | O43 | C45 | 119.5° | 123.0° |
| P42 | O44 | C46 | 120.9° | 123.0° |
| O43 | C45 | H452 | 109.1° | 109.5° |
| O43 | C45 | H451 | 109.1° | 109.5° |
| O44 | C46 | C48 | 110.0° | 109.4° |
| O44 | C46 | H461 | 109.4° | 109.5° |
| O44 | C46 | H462 | 109.3° | 109.5° |
| C48 | C46 | H461 | 109.4° | 109.4° |
| C48 | C46 | H462 | 109.3° | 109.4° |
| C46 | C48 | H481 | 109.5° | 109.5° |
| C46 | C48 | H483 | 109.4° | 109.5° |
| C46 | C48 | H482 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 110.3° |
| H261 | C26 | H262 | 109.5° | 110.3° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 111.0° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H361 | C36 | H363 | 109.5° | 109.4° |
| H362 | C36 | H363 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.4° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| H392 | C39 | H391 | 109.4° | 109.4° |
| H393 | C39 | H391 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.5° | 109.4° |
| H452 | C45 | H451 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H473 | C47 | H472 | 109.5° | 109.4° |
| H473 | C47 | H471 | 109.4° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.4° |
| H481 | C48 | H483 | 109.5° | 109.5° |
| H481 | C48 | H482 | 109.5° | 109.4° |
| H483 | C48 | H482 | 109.5° | 109.4° |
| H401 | N40 | H402 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N40 | C01 | C02 | C06 | 178.5° | 179.8° |
| N40 | C01 | C02 | C03 | 178.7° | 179.7° |
| N40 | C01 | C06 | C05 | 179.4° | 179.7° |
| N40 | C01 | C02 | H021 | 1.3° | 0.3° |
| N40 | C01 | C06 | H061 | 0.6° | 0.2° |
| C01 | N40 | H401 | H402 | 120.0° | 179.9° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.9° | 0.0° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C01 | C02 | C03 | H031 | 179.4° | 180.0° |
| C02 | C01 | C06 | H061 | 179.1° | 180.0° |
| C02 | C01 | N40 | H401 | 180.0° | 0.0° |
| C02 | C01 | N40 | H402 | 60.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.1° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.7° | 0.0° |
| C06 | C01 | C02 | H021 | 179.8° | 180.0° |
| C01 | C06 | C05 | H051 | 179.3° | 180.0° |
| C06 | C01 | N40 | H401 | 1.5° | 179.8° |
| C06 | C01 | N40 | H402 | 121.5° | 0.3° |
| C37 | C38 | C36 | H381 | 120.2° | 120.0° |
| C37 | C38 | C36 | H382 | 120.2° | 120.0° |
| C38 | C37 | C11 | C39 | 119.6° | 120.0° |
| C38 | C37 | C11 | H371 | 119.1° | 120.0° |
| C38 | C37 | C39 | H371 | 120.8° | 120.0° |
| C38 | C37 | C11 | N10 | 179.1° | 174.8° |
| C38 | C37 | C11 | H111 | 60.5° | 54.8° |
| C38 | C37 | C11 | H112 | 58.7° | 65.2° |
| C37 | C38 | C36 | H361 | 180.0° | 60.0° |
| C37 | C38 | C36 | H362 | 60.0° | 60.0° |
| C37 | C38 | C36 | H363 | 60.0° | 180.0° |
| C37 | C38 | H381 | H382 | 119.3° | 120.0° |
| C38 | C37 | C39 | H392 | 180.0° | 64.3° |
| C38 | C37 | C39 | H393 | 60.0° | 175.7° |
| C38 | C37 | C39 | H391 | 60.0° | 55.7° |
| C36 | C38 | C37 | C11 | 81.4° | 175.0° |
| C36 | C38 | C37 | C39 | 38.3° | 65.0° |
| C38 | C36 | H361 | H362 | 120.0° | 120.0° |
| C38 | C36 | H361 | H363 | 120.0° | 120.0° |
| C38 | C36 | H362 | H363 | 120.0° | 120.0° |
| C36 | C38 | C37 | H371 | 159.6° | 55.0° |
| C36 | C38 | H381 | H382 | 119.3° | 120.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | S07 | 178.8° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | S07 | 179.4° | 180.0° |
| O14 | C13 | C12 | C15 | 119.4° | 120.0° |
| O14 | C13 | C12 | H131 | 122.6° | 120.0° |
| O14 | C13 | C12 | N10 | 167.8° | 60.4° |
| O14 | C13 | C15 | H131 | 122.0° | 120.0° |
| O14 | C13 | C15 | C28 | 51.8° | 60.0° |
| O14 | C13 | C15 | N16 | 65.2° | 180.0° |
| O14 | C13 | C15 | H151 | 173.0° | 60.0° |
| O14 | C13 | C12 | H122 | 72.1° | 179.6° |
| O14 | C13 | C12 | H121 | 47.6° | 59.6° |
| C11 | C37 | C39 | H371 | 120.9° | 120.0° |
| C37 | C11 | N10 | H111 | 120.4° | 120.1° |
| C37 | C11 | N10 | H112 | 120.4° | 120.0° |
| C37 | C11 | N10 | C12 | 79.2° | 64.0° |
| C37 | C11 | N10 | S07 | 142.0° | 116.0° |
| C37 | C11 | H111 | H112 | 118.7° | 120.0° |
| C11 | C37 | C38 | H381 | 38.8° | 55.0° |
| C11 | C37 | C38 | H382 | 158.4° | 65.0° |
| C11 | C37 | C39 | H392 | 61.7° | 175.7° |
| C11 | C37 | C39 | H393 | 58.4° | 55.7° |
| C11 | C37 | C39 | H391 | 178.3° | 64.4° |
| C39 | C37 | C11 | N10 | 59.5° | 65.2° |
| C39 | C37 | C11 | H111 | 179.9° | 174.8° |
| C39 | C37 | C11 | H112 | 60.9° | 54.8° |
| C39 | C37 | C38 | H381 | 158.6° | 175.0° |
| C39 | C37 | C38 | H382 | 81.9° | 55.0° |
| C37 | C39 | H392 | H393 | 120.0° | 120.0° |
| C37 | C39 | H392 | H391 | 120.0° | 120.0° |
| C37 | C39 | H393 | H391 | 120.0° | 120.0° |
| C11 | N10 | C12 | C13 | 105.8° | 80.2° |
| C11 | N10 | C12 | S07 | 140.0° | 180.0° |
| C11 | N10 | S07 | C04 | 58.0° | 90.0° |
| C11 | N10 | S07 | O08 | 178.7° | 23.6° |
| C11 | N10 | S07 | O09 | 64.7° | 156.5° |
| N10 | C11 | H111 | H112 | 118.8° | 119.9° |
| C11 | N10 | C12 | H122 | 134.1° | 39.8° |
| C11 | N10 | C12 | H121 | 14.4° | 159.8° |
| N10 | C11 | C37 | H371 | 61.9° | 54.8° |
| C13 | C12 | N10 | H122 | 120.2° | 120.0° |
| C13 | C12 | N10 | H121 | 120.1° | 120.0° |
| C12 | C13 | C15 | H131 | 118.0° | 120.0° |
| C13 | C12 | N10 | S07 | 114.2° | 99.8° |
| C12 | C13 | C15 | C28 | 68.2° | 180.0° |
| C12 | C13 | C15 | N16 | 174.7° | 60.0° |
| C12 | C13 | C15 | H151 | 52.9° | 60.0° |
| C13 | C12 | H122 | H121 | 119.5° | 120.0° |
| C12 | C13 | O14 | H141 | 180.0° | 60.0° |
| N10 | C12 | C13 | C15 | 72.9° | 179.7° |
| C12 | N10 | S07 | C04 | 83.1° | 90.0° |
| C12 | N10 | S07 | O08 | 37.7° | 156.4° |
| C12 | N10 | S07 | O09 | 154.2° | 23.5° |
| N10 | C12 | C13 | H131 | 45.1° | 59.6° |
| C12 | N10 | C11 | H111 | 41.2° | 56.1° |
| C12 | N10 | C11 | H112 | 160.4° | 176.0° |
| N10 | C12 | H122 | H121 | 119.5° | 120.0° |
| C03 | C04 | C05 | S07 | 179.6° | 179.9° |
| C03 | C04 | S07 | N10 | 78.9° | 90.0° |
| C03 | C04 | S07 | O08 | 160.0° | 156.4° |
| C03 | C04 | S07 | O09 | 43.0° | 23.5° |
| C04 | C03 | C02 | H021 | 179.4° | 180.0° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C05 | C04 | S07 | N10 | 100.6° | 90.0° |
| C05 | C04 | S07 | O08 | 20.5° | 23.5° |
| C05 | C04 | S07 | O09 | 137.4° | 156.4° |
| C05 | C04 | C03 | H031 | 179.2° | 179.9° |
| C04 | C05 | C06 | H061 | 179.3° | 180.0° |
| C13 | C15 | C28 | N16 | 119.2° | 120.0° |
| C13 | C15 | C28 | H151 | 121.3° | 120.0° |
| C13 | C15 | N16 | H151 | 120.9° | 120.0° |
| C13 | C15 | C28 | C29 | 170.8° | 175.0° |
| C13 | C15 | N16 | C17 | 100.5° | 60.0° |
| C13 | C15 | C28 | H282 | 51.3° | 65.0° |
| C13 | C15 | C28 | H281 | 69.8° | 55.0° |
| C15 | C13 | C12 | H122 | 47.3° | 59.6° |
| C15 | C13 | C12 | H121 | 167.0° | 60.4° |
| C13 | C15 | N16 | H161 | 79.5° | 120.0° |
| C15 | C13 | O14 | H141 | 61.9° | 60.0° |
| C04 | S07 | N10 | O08 | 120.7° | 113.5° |
| C04 | S07 | N10 | O09 | 122.7° | 113.6° |
| C04 | S07 | O08 | O09 | 121.9° | 122.9° |
| S07 | C04 | C03 | H031 | 1.2° | 0.0° |
| S07 | C04 | C05 | H051 | 0.6° | 0.0° |
| N10 | S07 | O08 | O09 | 120.7° | 123.0° |
| S07 | N10 | C11 | H111 | 97.6° | 123.9° |
| S07 | N10 | C11 | H112 | 21.6° | 4.0° |
| S07 | N10 | C12 | H122 | 5.9° | 140.2° |
| S07 | N10 | C12 | H121 | 125.6° | 20.2° |
| C28 | C15 | N16 | H151 | 118.4° | 120.0° |
| C15 | C28 | C29 | H282 | 119.5° | 120.0° |
| C15 | C28 | C29 | H281 | 119.4° | 119.9° |
| C28 | C15 | N16 | C17 | 138.8° | 60.0° |
| C15 | C28 | C29 | C34 | 108.4° | 90.1° |
| C15 | C28 | C29 | C30 | 70.6° | 89.8° |
| C28 | C15 | C13 | H131 | 173.8° | 60.0° |
| C15 | C28 | H282 | H281 | 121.5° | 120.0° |
| C28 | C15 | N16 | H161 | 41.1° | 120.0° |
| N16 | C15 | C28 | C29 | 51.6° | 65.0° |
| C15 | N16 | C17 | H161 | 180.0° | 180.0° |
| C15 | N16 | C17 | O19 | 176.2° | 180.0° |
| C15 | N16 | C17 | O18 | 4.5° | 0.0° |
| N16 | C15 | C13 | H131 | 56.8° | 60.0° |
| N16 | C15 | C28 | H282 | 67.9° | 55.0° |
| N16 | C15 | C28 | H281 | 171.1° | 175.0° |
| C28 | C29 | C34 | C30 | 179.0° | 179.8° |
| C28 | C29 | C34 | C33 | 179.8° | 179.7° |
| C28 | C29 | C30 | C31 | 179.1° | 179.9° |
| C29 | C28 | C15 | H151 | 67.9° | 55.0° |
| C29 | C28 | H282 | H281 | 121.6° | 120.1° |
| C28 | C29 | C30 | H301 | 0.9° | 0.1° |
| C28 | C29 | C34 | H341 | 0.2° | 0.1° |
| N16 | C17 | O19 | O18 | 179.3° | 179.9° |
| N16 | C17 | O19 | C20 | 156.5° | 180.0° |
| C17 | N16 | C15 | H151 | 20.4° | 180.0° |
| C17 | O19 | C20 | C21 | 133.8° | 95.2° |
| C17 | O19 | C20 | C23 | 113.8° | 150.0° |
| C17 | O19 | C20 | H201 | 15.2° | 27.4° |
| O19 | C17 | N16 | H161 | 3.8° | 0.1° |
| O18 | C17 | O19 | C20 | 22.7° | 0.1° |
| O18 | C17 | N16 | H161 | 175.5° | 180.0° |
| C29 | C34 | C33 | H341 | 180.0° | 179.8° |
| C34 | C29 | C30 | C31 | 0.1° | 0.3° |
| C29 | C34 | C33 | C32 | 0.7° | 0.5° |
| C34 | C29 | C28 | H282 | 11.1° | 29.9° |
| C34 | C29 | C28 | H281 | 132.1° | 150.0° |
| C34 | C29 | C30 | H301 | 179.9° | 179.8° |
| C29 | C34 | C33 | H331 | 179.3° | 179.8° |
| C30 | C29 | C34 | C33 | 0.8° | 0.5° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.8° | 0.0° |
| C30 | C29 | C28 | H282 | 169.9° | 150.2° |
| C30 | C29 | C28 | H281 | 48.8° | 30.2° |
| C29 | C30 | C31 | H311 | 179.2° | 180.0° |
| C30 | C29 | C34 | H341 | 179.2° | 179.7° |
| O19 | C20 | C21 | O22 | 70.8° | 93.2° |
| O19 | C20 | C21 | C23 | 119.6° | 118.7° |
| O19 | C20 | C21 | H201 | 120.4° | 122.6° |
| O19 | C20 | C23 | H201 | 128.0° | 122.6° |
| O19 | C20 | C23 | C24 | 76.5° | 115.8° |
| O19 | C20 | C23 | C25 | 36.1° | 7.1° |
| O19 | C20 | C21 | H212 | 48.0° | 148.0° |
| O19 | C20 | C21 | H211 | 170.4° | 25.8° |
| O19 | C20 | C23 | H231 | 163.3° | 120.6° |
| C34 | C33 | C32 | H331 | 180.0° | 179.7° |
| C34 | C33 | C32 | C31 | 0.2° | 0.3° |
| C34 | C33 | C32 | O35 | 179.2° | 179.8° |
| C30 | C31 | C32 | C33 | 0.9° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | O35 | 180.0° | 180.0° |
| O22 | C21 | C20 | H212 | 118.8° | 118.8° |
| O22 | C21 | C20 | H211 | 118.8° | 119.0° |
| C21 | O22 | C24 | O27 | 127.1° | 152.4° |
| O22 | C21 | C20 | C23 | 48.9° | 25.6° |
| C21 | O22 | C24 | C23 | 12.6° | 37.9° |
| O22 | C21 | C20 | H201 | 168.8° | 144.2° |
| O22 | C21 | H212 | H211 | 123.6° | 122.4° |
| C21 | O22 | C24 | H241 | 104.4° | 83.5° |
| C24 | O22 | C21 | C20 | 33.7° | 40.0° |
| O22 | C24 | O27 | C26 | 137.0° | 113.0° |
| O22 | C24 | O27 | C23 | 111.9° | 113.1° |
| O22 | C24 | O27 | H241 | 125.3° | 124.1° |
| O22 | C24 | C23 | C20 | 19.9° | 20.4° |
| O22 | C24 | C23 | H241 | 117.1° | 121.4° |
| O22 | C24 | C23 | C25 | 137.5° | 93.2° |
| C24 | O22 | C21 | H212 | 152.4° | 78.7° |
| C24 | O22 | C21 | H211 | 85.1° | 159.0° |
| O22 | C24 | C23 | H231 | 102.9° | 143.9° |
| C21 | C20 | C23 | H201 | 116.6° | 118.6° |
| C21 | C20 | C23 | C24 | 38.9° | 3.0° |
| C21 | C20 | C23 | C25 | 151.5° | 111.7° |
| C20 | C21 | H212 | H211 | 123.5° | 122.3° |
| C21 | C20 | C23 | H231 | 81.3° | 120.7° |
| O27 | C26 | C25 | H261 | 119.9° | 119.7° |
| O27 | C26 | C25 | H262 | 119.9° | 118.3° |
| C26 | O27 | C24 | C23 | 25.0° | 0.1° |
| O27 | C26 | C25 | C23 | 9.2° | 35.9° |
| C26 | O27 | C24 | H241 | 97.7° | 122.9° |
| O27 | C26 | H261 | H262 | 120.4° | 121.5° |
| O27 | C26 | C25 | H252 | 128.9° | 153.8° |
| O27 | C26 | C25 | H251 | 110.5° | 82.0° |
| O27 | C24 | C23 | C20 | 96.7° | 136.3° |
| C24 | O27 | C26 | C25 | 23.7° | 22.9° |
| O27 | C24 | C23 | H241 | 126.2° | 122.8° |
| O27 | C24 | C23 | C25 | 20.8° | 22.7° |
| C24 | O27 | C26 | H261 | 96.1° | 142.2° |
| C24 | O27 | C26 | H262 | 143.6° | 95.9° |
| O27 | C24 | C23 | H231 | 140.4° | 100.2° |
| C20 | C23 | C25 | C26 | 108.2° | 144.7° |
| C20 | C23 | C24 | C25 | 117.6° | 113.6° |
| C20 | C23 | C24 | H231 | 122.8° | 123.5° |
| C20 | C23 | C25 | H231 | 128.6° | 127.3° |
| C23 | C20 | C21 | H212 | 167.6° | 93.2° |
| C23 | C20 | C21 | H211 | 69.9° | 144.5° |
| C20 | C23 | C24 | H241 | 137.0° | 101.0° |
| C20 | C23 | C25 | H252 | 132.1° | 97.4° |
| C20 | C23 | C25 | H251 | 11.5° | 26.7° |
| C33 | C32 | C31 | O35 | 179.1° | 180.0° |
| C33 | C32 | O35 | C41 | 129.7° | 0.0° |
| C33 | C32 | C31 | H311 | 179.1° | 180.0° |
| C32 | C33 | C34 | H341 | 179.3° | 179.7° |
| C26 | C25 | C23 | C24 | 4.6° | 34.6° |
| C26 | C25 | C23 | H252 | 119.7° | 117.9° |
| C26 | C25 | C23 | H251 | 119.7° | 118.0° |
| C25 | C26 | H261 | H262 | 120.3° | 122.1° |
| C26 | C25 | C23 | H231 | 123.2° | 88.1° |
| C26 | C25 | H252 | H251 | 121.0° | 124.3° |
| C24 | C23 | C25 | H231 | 118.7° | 122.6° |
| C24 | C23 | C20 | H201 | 155.5° | 121.7° |
| C24 | C23 | C25 | H252 | 115.1° | 152.5° |
| C24 | C23 | C25 | H251 | 124.2° | 83.4° |
| C25 | C23 | C20 | H201 | 91.9° | 129.7° |
| C25 | C23 | C24 | H241 | 105.4° | 145.5° |
| C23 | C25 | C26 | H261 | 110.7° | 155.6° |
| C23 | C25 | C26 | H262 | 129.1° | 82.3° |
| C23 | C25 | H252 | H251 | 121.0° | 124.2° |
| C31 | C32 | O35 | C41 | 49.4° | 180.0° |
| C32 | C31 | C30 | H301 | 179.2° | 180.0° |
| C31 | C32 | C33 | H331 | 179.8° | 180.0° |
| C32 | O35 | C41 | P42 | 176.4° | 75.0° |
| O35 | C32 | C31 | H311 | 0.0° | 0.0° |
| O35 | C32 | C33 | H331 | 0.8° | 0.0° |
| C32 | O35 | C41 | H412 | 63.2° | 165.0° |
| C32 | O35 | C41 | H411 | 56.0° | 45.0° |
| O35 | C41 | P42 | H412 | 120.4° | 120.0° |
| O35 | C41 | P42 | H411 | 120.4° | 120.0° |
| O35 | C41 | P42 | O49 | 80.8° | 60.0° |
| O35 | C41 | P42 | O43 | 38.8° | 180.0° |
| O35 | C41 | P42 | O44 | 160.7° | 59.9° |
| O35 | C41 | H412 | H411 | 118.8° | 119.9° |
| C41 | P42 | O49 | O43 | 118.5° | 120.0° |
| C41 | P42 | O49 | O44 | 117.3° | 120.0° |
| C41 | P42 | O43 | O44 | 119.0° | 120.0° |
| C41 | P42 | O43 | C45 | 99.4° | 175.0° |
| C41 | P42 | O44 | C46 | 113.4° | 175.0° |
| P42 | C41 | H412 | H411 | 118.9° | 120.0° |
| C47 | C45 | O43 | P42 | 53.8° | 180.0° |
| C47 | C45 | O43 | H452 | 120.2° | 120.0° |
| C47 | C45 | O43 | H451 | 120.2° | 120.0° |
| C47 | C45 | H452 | H451 | 119.3° | 120.0° |
| C45 | C47 | H473 | H472 | 120.0° | 120.0° |
| C45 | C47 | H473 | H471 | 120.0° | 120.0° |
| C45 | C47 | H472 | H471 | 120.0° | 120.0° |
| O49 | P42 | O43 | O44 | 122.6° | 120.0° |
| O49 | P42 | O43 | C45 | 19.1° | 55.1° |
| O49 | P42 | O44 | C46 | 128.9° | 55.1° |
| O49 | P42 | C41 | H412 | 158.8° | 60.0° |
| O49 | P42 | C41 | H411 | 39.5° | 180.0° |
| O43 | P42 | O44 | C46 | 6.1° | 65.0° |
| O43 | P42 | C41 | H412 | 81.6° | 60.0° |
| O43 | P42 | C41 | H411 | 159.1° | 60.0° |
| P42 | O43 | C45 | H452 | 66.4° | 60.1° |
| P42 | O43 | C45 | H451 | 174.0° | 60.0° |
| O44 | P42 | O43 | C45 | 141.6° | 65.0° |
| P42 | O44 | C46 | C48 | 67.2° | 180.0° |
| O44 | P42 | C41 | H412 | 40.3° | 180.0° |
| O44 | P42 | C41 | H411 | 79.0° | 60.0° |
| P42 | O44 | C46 | H461 | 172.8° | 60.0° |
| P42 | O44 | C46 | H462 | 52.9° | 60.1° |
| O43 | C45 | H452 | H451 | 119.4° | 120.1° |
| O43 | C45 | C47 | H473 | 180.0° | 180.0° |
| O43 | C45 | C47 | H472 | 60.0° | 60.0° |
| O43 | C45 | C47 | H471 | 60.0° | 60.0° |
| O44 | C46 | C48 | H461 | 120.1° | 120.0° |
| O44 | C46 | C48 | H462 | 120.1° | 120.0° |
| O44 | C46 | H461 | H462 | 119.8° | 120.0° |
| O44 | C46 | C48 | H481 | 180.0° | 60.1° |
| O44 | C46 | C48 | H483 | 60.0° | 60.0° |
| O44 | C46 | C48 | H482 | 60.0° | 180.0° |
| C48 | C46 | H461 | H462 | 119.8° | 120.0° |
| C46 | C48 | H481 | H483 | 120.0° | 120.1° |
| C46 | C48 | H481 | H482 | 120.0° | 120.0° |
| C46 | C48 | H483 | H482 | 120.0° | 120.0° |
| H131 | C13 | C15 | H151 | 65.0° | 180.0° |
| H131 | C13 | C12 | H122 | 165.3° | 60.4° |
| H131 | C13 | C12 | H121 | 75.0° | 179.6° |
| H131 | C13 | O14 | H141 | 58.7° | 180.0° |
| H151 | C15 | C28 | H282 | 172.6° | 175.0° |
| H151 | C15 | C28 | H281 | 51.5° | 65.0° |
| H151 | C15 | N16 | H161 | 159.6° | 0.0° |
| H201 | C20 | C21 | H212 | 72.4° | 25.5° |
| H201 | C20 | C21 | H211 | 50.0° | 96.8° |
| H201 | C20 | C23 | H231 | 35.3° | 2.0° |
| H241 | C24 | C23 | H231 | 14.2° | 22.5° |
| H261 | C26 | C25 | H252 | 9.0° | 86.5° |
| H261 | C26 | C25 | H251 | 129.6° | 37.7° |
| H262 | C26 | C25 | H252 | 111.3° | 35.6° |
| H262 | C26 | C25 | H251 | 9.4° | 159.7° |
| H021 | C02 | C03 | H031 | 0.6° | 0.0° |
| H051 | C05 | C06 | H061 | 0.7° | 0.0° |
| H111 | C11 | C37 | H371 | 58.6° | 65.3° |
| H112 | C11 | C37 | H371 | 177.7° | 174.8° |
| H231 | C23 | C25 | H252 | 3.5° | 29.8° |
| H231 | C23 | C25 | H251 | 117.1° | 154.0° |
| H301 | C30 | C31 | H311 | 0.8° | 0.0° |
| H331 | C33 | C34 | H341 | 0.7° | 0.0° |
| H361 | C36 | H362 | H363 | 120.0° | 119.9° |
| H361 | C36 | C38 | H381 | 59.8° | 60.0° |
| H361 | C36 | C38 | H382 | 59.8° | 180.0° |
| H362 | C36 | C38 | H381 | 179.8° | 179.9° |
| H362 | C36 | C38 | H382 | 60.2° | 60.0° |
| H363 | C36 | C38 | H381 | 60.3° | 60.0° |
| H363 | C36 | C38 | H382 | 179.8° | 60.0° |
| H371 | C37 | C38 | H381 | 80.2° | 65.0° |
| H371 | C37 | C38 | H382 | 39.3° | 175.0° |
| H371 | C37 | C39 | H392 | 59.2° | 55.7° |
| H371 | C37 | C39 | H393 | 179.2° | 64.3° |
| H371 | C37 | C39 | H391 | 60.8° | 175.6° |
| H392 | C39 | H393 | H391 | 120.0° | 120.0° |
| H452 | C45 | C47 | H473 | 59.8° | 60.0° |
| H452 | C45 | C47 | H472 | 60.2° | 60.0° |
| H452 | C45 | C47 | H471 | 179.8° | 180.0° |
| H451 | C45 | C47 | H473 | 59.8° | 60.0° |
| H451 | C45 | C47 | H472 | 179.8° | 180.0° |
| H451 | C45 | C47 | H471 | 60.2° | 60.0° |
| H461 | C46 | C48 | H481 | 59.9° | 59.9° |
| H461 | C46 | C48 | H483 | 179.9° | 180.0° |
| H461 | C46 | C48 | H482 | 60.1° | 60.0° |
| H462 | C46 | C48 | H481 | 60.0° | 180.0° |
| H462 | C46 | C48 | H483 | 60.1° | 59.9° |
| H462 | C46 | C48 | H482 | 180.0° | 60.0° |
| H473 | C47 | H472 | H471 | 120.0° | 119.9° |
| H481 | C48 | H483 | H482 | 120.0° | 120.0° |
