XVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N41 | C52 | doub | 1.28Å | 1.46Å | Aromatic |
| N41 | C01 | sing | 1.35Å | 1.58Å | Aromatic |
| C52 | S51 | sing | 1.71Å | 1.57Å | Aromatic |
| C01 | C06 | doub | 1.41Å | 1.54Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.46Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.51Å | Aromatic |
| C38 | C36 | sing | 1.53Å | 1.53Å | |
| C38 | C37 | sing | 1.53Å | 1.57Å | |
| S51 | C02 | sing | 1.76Å | 1.54Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.51Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.36Å | |
| C05 | C04 | doub | 1.39Å | 1.52Å | Aromatic |
| C11 | C37 | sing | 1.53Å | 1.56Å | |
| C11 | N10 | sing | 1.46Å | 1.47Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | N10 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | sing | 1.38Å | 1.51Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.82Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| N10 | S07 | sing | 1.66Å | 1.73Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| S07 | O08 | doub | 1.42Å | 1.47Å | |
| S07 | O09 | doub | 1.42Å | 1.46Å | |
| C15 | C28 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.46Å | 1.45Å | |
| C28 | C29 | sing | 1.51Å | 1.57Å | |
| N16 | C17 | sing | 1.35Å | 1.46Å | |
| C29 | C34 | doub | 1.38Å | 1.54Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | O19 | sing | 1.35Å | 1.41Å | |
| C17 | O18 | doub | 1.21Å | 1.18Å | |
| O19 | C20 | sing | 1.45Å | 1.46Å | |
| C34 | C33 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | O22 | sing | 1.44Å | 1.60Å | |
| C21 | C20 | sing | 1.54Å | 1.38Å | |
| C30 | C31 | doub | 1.38Å | 1.54Å | Aromatic |
| O22 | C24 | sing | 1.44Å | 1.37Å | |
| C20 | C23 | sing | 1.54Å | 1.51Å | |
| O27 | C26 | sing | 1.44Å | 1.56Å | |
| O27 | C24 | sing | 1.43Å | 1.32Å | |
| C26 | C25 | sing | 1.55Å | 1.36Å | |
| C33 | C32 | doub | 1.39Å | 1.53Å | Aromatic |
| C24 | C23 | sing | 1.55Å | 1.57Å | |
| C31 | C32 | sing | 1.39Å | 1.53Å | Aromatic |
| C25 | C23 | sing | 1.55Å | 1.51Å | |
| C32 | O35 | sing | 1.36Å | 1.42Å | |
| O35 | C42 | sing | 1.43Å | 1.41Å | |
| C42 | P43 | sing | 1.82Å | 1.87Å | |
| C49 | C47 | sing | 1.53Å | 1.52Å | |
| C47 | O45 | sing | 1.43Å | 1.40Å | |
| P43 | O45 | sing | 1.61Å | 1.64Å | |
| P43 | O50 | doub | 1.48Å | 1.47Å | |
| P43 | O44 | sing | 1.61Å | 1.68Å | |
| O44 | C46 | sing | 1.43Å | 1.43Å | |
| C46 | C48 | sing | 1.53Å | 1.54Å | |
| 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 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | 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 | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | 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 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | 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 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.08Å | 1.08Å | |
| 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) |
| C52 | N41 | C01 | 110.5° | 117.9° |
| N41 | C52 | S51 | 107.2° | 111.5° |
| N41 | C52 | H521 | 126.4° | 124.3° |
| N41 | C01 | C06 | 131.6° | 129.7° |
| N41 | C01 | C02 | 105.4° | 111.7° |
| C52 | S51 | C02 | 105.5° | 90.9° |
| S51 | C52 | H521 | 126.4° | 124.2° |
| C06 | C01 | C02 | 123.0° | 118.5° |
| C01 | C06 | C05 | 118.7° | 120.4° |
| C01 | C06 | H061 | 120.6° | 119.8° |
| C01 | C02 | S51 | 111.4° | 108.0° |
| C01 | C02 | C03 | 119.6° | 120.3° |
| C06 | C05 | C04 | 117.0° | 120.8° |
| C06 | C05 | H051 | 121.5° | 119.6° |
| C05 | C06 | H061 | 120.7° | 119.8° |
| C36 | C38 | C37 | 109.6° | 109.4° |
| C38 | C36 | H361 | 109.5° | 109.5° |
| C38 | C36 | H362 | 109.5° | 109.5° |
| C38 | C36 | H363 | 109.5° | 109.5° |
| C36 | C38 | H382 | 109.4° | 109.5° |
| C36 | C38 | H381 | 109.5° | 109.4° |
| C38 | C37 | C11 | 106.0° | 109.5° |
| C38 | C37 | C39 | 110.8° | 109.5° |
| C38 | C37 | H371 | 109.6° | 109.5° |
| C37 | C38 | H382 | 109.4° | 109.5° |
| C37 | C38 | H381 | 109.4° | 109.5° |
| S51 | C02 | C03 | 129.0° | 131.7° |
| C02 | C03 | C04 | 118.2° | 119.9° |
| C02 | C03 | H031 | 120.9° | 120.0° |
| O14 | C13 | C12 | 107.7° | 109.5° |
| O14 | C13 | C15 | 111.7° | 109.5° |
| O14 | C13 | H131 | 111.9° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C05 | C04 | C03 | 123.5° | 120.1° |
| C05 | C04 | S07 | 118.9° | 120.0° |
| C04 | C05 | H051 | 121.5° | 119.7° |
| C37 | C11 | N10 | 112.8° | 109.5° |
| C11 | C37 | C39 | 110.1° | 109.4° |
| C37 | C11 | H111 | 108.6° | 109.5° |
| C37 | C11 | H112 | 108.6° | 109.5° |
| C11 | C37 | H371 | 109.8° | 109.5° |
| C11 | N10 | C12 | 121.6° | 120.0° |
| C11 | N10 | S07 | 116.2° | 120.0° |
| N10 | C11 | H111 | 108.6° | 109.4° |
| N10 | C11 | H112 | 108.6° | 109.4° |
| C37 | C39 | C40 | 108.6° | 109.5° |
| C39 | C37 | H371 | 110.4° | 109.4° |
| C37 | C39 | H391 | 109.7° | 109.4° |
| C37 | C39 | H392 | 109.7° | 109.5° |
| C13 | C12 | N10 | 110.0° | 109.5° |
| C12 | C13 | C15 | 107.0° | 109.4° |
| C12 | C13 | H131 | 108.9° | 109.4° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C12 | N10 | S07 | 110.8° | 120.0° |
| N10 | C12 | H121 | 109.3° | 109.5° |
| N10 | C12 | H122 | 109.3° | 109.5° |
| C03 | C04 | S07 | 117.6° | 120.0° |
| C04 | C03 | H031 | 120.9° | 120.0° |
| C04 | S07 | N10 | 102.6° | 107.2° |
| C04 | S07 | O08 | 108.2° | 106.4° |
| C04 | S07 | O09 | 113.8° | 106.4° |
| C13 | C15 | C28 | 108.6° | 109.4° |
| C13 | C15 | N16 | 110.1° | 109.5° |
| C15 | C13 | H131 | 109.4° | 109.5° |
| C13 | C15 | H151 | 109.6° | 109.5° |
| N10 | S07 | O08 | 112.5° | 106.4° |
| N10 | S07 | O09 | 111.0° | 106.4° |
| C40 | C39 | H391 | 109.7° | 109.4° |
| C40 | C39 | H392 | 109.7° | 109.5° |
| C39 | C40 | H403 | 109.5° | 109.5° |
| C39 | C40 | H402 | 109.5° | 109.5° |
| C39 | C40 | H401 | 109.5° | 109.5° |
| O08 | S07 | O09 | 108.7° | 123.2° |
| C28 | C15 | N16 | 108.0° | 109.5° |
| C15 | C28 | C29 | 106.8° | 109.5° |
| C28 | C15 | H151 | 109.6° | 109.4° |
| C15 | C28 | H281 | 110.1° | 109.5° |
| C15 | C28 | H282 | 110.1° | 109.5° |
| C15 | N16 | C17 | 124.2° | 120.0° |
| N16 | C15 | H151 | 110.8° | 109.5° |
| C15 | N16 | H161 | 117.9° | 120.0° |
| C28 | C29 | C34 | 121.4° | 119.9° |
| C28 | C29 | C30 | 117.6° | 120.0° |
| C29 | C28 | H281 | 110.1° | 109.5° |
| C29 | C28 | H282 | 110.1° | 109.5° |
| N16 | C17 | O19 | 109.5° | 120.0° |
| N16 | C17 | O18 | 127.6° | 120.0° |
| C17 | N16 | H161 | 117.9° | 120.0° |
| C34 | C29 | C30 | 121.0° | 120.1° |
| C29 | C34 | C33 | 119.8° | 120.1° |
| C29 | C34 | H341 | 120.1° | 120.0° |
| C29 | C30 | C31 | 119.0° | 120.1° |
| C29 | C30 | H301 | 120.5° | 120.0° |
| O19 | C17 | O18 | 123.0° | 120.0° |
| C17 | O19 | C20 | 120.8° | 117.0° |
| O19 | C20 | C21 | 99.1° | 110.6° |
| O19 | C20 | C23 | 110.8° | 110.5° |
| O19 | C20 | H201 | 112.4° | 110.4° |
| C34 | C33 | C32 | 119.2° | 119.9° |
| C34 | C33 | H331 | 120.4° | 120.1° |
| C33 | C34 | H341 | 120.1° | 119.9° |
| O22 | C21 | C20 | 103.7° | 104.8° |
| C21 | O22 | C24 | 108.9° | 106.0° |
| O22 | C21 | H212 | 110.9° | 110.4° |
| O22 | C21 | H211 | 110.9° | 110.4° |
| C21 | C20 | C23 | 108.6° | 104.2° |
| C21 | C20 | H201 | 113.8° | 110.5° |
| C20 | C21 | H212 | 110.9° | 110.4° |
| C20 | C21 | H211 | 110.9° | 110.4° |
| C30 | C31 | C32 | 119.7° | 120.0° |
| C31 | C30 | H301 | 120.5° | 120.0° |
| C30 | C31 | H311 | 120.2° | 120.1° |
| O22 | C24 | O27 | 115.5° | 109.1° |
| O22 | C24 | C23 | 106.6° | 105.0° |
| O22 | C24 | H241 | 110.7° | 111.8° |
| C20 | C23 | C24 | 104.0° | 104.4° |
| C20 | C23 | C25 | 112.1° | 109.1° |
| C23 | C20 | H201 | 111.5° | 110.5° |
| C20 | C23 | H231 | 111.0° | 113.1° |
| C26 | O27 | C24 | 111.2° | 110.2° |
| O27 | C26 | C25 | 108.0° | 105.5° |
| O27 | C26 | H262 | 109.8° | 110.8° |
| O27 | C26 | H261 | 109.8° | 109.6° |
| O27 | C24 | C23 | 103.9° | 107.1° |
| O27 | C24 | H241 | 111.5° | 111.8° |
| C26 | C25 | C23 | 104.8° | 101.0° |
| C25 | C26 | H262 | 109.8° | 110.3° |
| C25 | C26 | H261 | 109.8° | 110.3° |
| C26 | C25 | H252 | 110.6° | 111.1° |
| C26 | C25 | H251 | 110.6° | 111.1° |
| C33 | C32 | C31 | 121.4° | 119.9° |
| C33 | C32 | O35 | 121.4° | 120.0° |
| C32 | C33 | H331 | 120.4° | 120.0° |
| C24 | C23 | C25 | 108.2° | 102.2° |
| C23 | C24 | H241 | 108.0° | 111.8° |
| C24 | C23 | H231 | 110.2° | 113.4° |
| C31 | C32 | O35 | 117.2° | 120.1° |
| C32 | C31 | H311 | 120.2° | 120.0° |
| C25 | C23 | H231 | 111.0° | 113.8° |
| C23 | C25 | H252 | 110.6° | 111.1° |
| C23 | C25 | H251 | 110.6° | 111.1° |
| C32 | O35 | C42 | 110.9° | 117.0° |
| O35 | C42 | P43 | 107.8° | 109.5° |
| O35 | C42 | H421 | 109.9° | 109.5° |
| O35 | C42 | H422 | 109.9° | 109.5° |
| C42 | P43 | O45 | 111.8° | 109.5° |
| C42 | P43 | O50 | 100.9° | 109.4° |
| C42 | P43 | O44 | 106.4° | 109.5° |
| P43 | C42 | H421 | 109.9° | 109.5° |
| P43 | C42 | H422 | 109.9° | 109.4° |
| C49 | C47 | O45 | 111.8° | 109.5° |
| C49 | C47 | H471 | 108.9° | 109.4° |
| C49 | C47 | H472 | 108.9° | 109.5° |
| C47 | C49 | H492 | 109.5° | 109.4° |
| C47 | C49 | H491 | 109.5° | 109.4° |
| C47 | C49 | H493 | 109.5° | 109.4° |
| C47 | O45 | P43 | 121.4° | 123.0° |
| O45 | C47 | H471 | 108.9° | 109.4° |
| O45 | C47 | H472 | 108.9° | 109.5° |
| O45 | P43 | O50 | 111.5° | 109.5° |
| O45 | P43 | O44 | 112.1° | 109.5° |
| O50 | P43 | O44 | 113.5° | 109.4° |
| P43 | O44 | C46 | 123.1° | 123.0° |
| O44 | C46 | C48 | 108.7° | 109.5° |
| O44 | C46 | H462 | 109.7° | 109.5° |
| O44 | C46 | H461 | 109.7° | 109.5° |
| C48 | C46 | H462 | 109.7° | 109.5° |
| C48 | C46 | H461 | 109.7° | 109.5° |
| C46 | C48 | H482 | 109.5° | 109.5° |
| C46 | C48 | H481 | 109.4° | 109.5° |
| C46 | C48 | H483 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 110.4° |
| H262 | C26 | H261 | 109.5° | 110.3° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H252 | C25 | H251 | 109.5° | 111.0° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H361 | C36 | H363 | 109.4° | 109.5° |
| H362 | C36 | H363 | 109.5° | 109.4° |
| H382 | C38 | H381 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H403 | C40 | H402 | 109.5° | 109.5° |
| H403 | C40 | H401 | 109.5° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H462 | C46 | H461 | 109.5° | 109.5° |
| H471 | C47 | H472 | 109.5° | 109.4° |
| H482 | C48 | H481 | 109.5° | 109.4° |
| H482 | C48 | H483 | 109.5° | 109.5° |
| H481 | C48 | H483 | 109.5° | 109.5° |
| H492 | C49 | H491 | 109.5° | 109.5° |
| H492 | C49 | H493 | 109.5° | 109.5° |
| H491 | C49 | H493 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N41 | C52 | S51 | H521 | 180.0° | 180.0° |
| C52 | N41 | C01 | C06 | 179.2° | 180.0° |
| C52 | N41 | C01 | C02 | 0.0° | 0.3° |
| N41 | C52 | S51 | C02 | 2.1° | 0.0° |
| C01 | N41 | C52 | S51 | 1.4° | 0.2° |
| N41 | C01 | C06 | C02 | 179.1° | 179.7° |
| N41 | C01 | C06 | C05 | 179.7° | 179.7° |
| N41 | C01 | C02 | S51 | 1.4° | 0.2° |
| N41 | C01 | C02 | C03 | 179.9° | 179.7° |
| N41 | C01 | C06 | H061 | 0.3° | 0.3° |
| C01 | N41 | C52 | H521 | 178.6° | 179.8° |
| C52 | S51 | C02 | C01 | 2.2° | 0.1° |
| C52 | S51 | C02 | C03 | 179.4° | 179.9° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | S51 | 177.9° | 180.0° |
| C06 | C01 | C02 | C03 | 0.6° | 0.0° |
| C01 | C06 | C05 | C04 | 0.5° | 0.0° |
| C01 | C06 | C05 | H051 | 179.5° | 179.9° |
| C02 | C01 | C06 | C05 | 0.6° | 0.0° |
| C01 | C02 | S51 | C03 | 178.4° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | H031 | 179.5° | 180.0° |
| C02 | C01 | C06 | H061 | 179.4° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | S07 | 179.1° | 180.0° |
| C36 | C38 | C37 | H382 | 120.0° | 120.0° |
| C36 | C38 | C37 | H381 | 120.0° | 119.9° |
| C36 | C38 | C37 | C11 | 74.5° | 60.9° |
| C36 | C38 | C37 | C39 | 45.0° | 179.1° |
| 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 | 167.1° | 59.2° |
| C36 | C38 | H382 | H381 | 120.0° | 120.0° |
| C38 | C37 | C11 | C39 | 119.9° | 120.0° |
| C38 | C37 | C11 | H371 | 118.3° | 120.0° |
| C38 | C37 | C11 | N10 | 166.0° | 178.7° |
| C38 | C37 | C39 | H371 | 121.7° | 120.0° |
| C38 | C37 | C39 | C40 | 79.7° | 158.3° |
| C38 | C37 | C11 | H111 | 45.5° | 61.3° |
| C38 | C37 | C11 | H112 | 73.4° | 58.7° |
| C37 | C38 | C36 | H361 | 180.0° | 56.9° |
| C37 | C38 | C36 | H362 | 60.0° | 177.0° |
| C37 | C38 | C36 | H363 | 60.0° | 63.1° |
| C37 | C38 | H382 | H381 | 119.9° | 120.0° |
| C38 | C37 | C39 | H391 | 160.5° | 38.3° |
| C38 | C37 | C39 | H392 | 40.2° | 81.6° |
| S51 | C02 | C03 | C04 | 177.7° | 180.0° |
| S51 | C02 | C03 | H031 | 2.3° | 0.0° |
| C02 | S51 | C52 | H521 | 177.9° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | S07 | 179.1° | 180.0° |
| O14 | C13 | C12 | C15 | 120.3° | 120.0° |
| O14 | C13 | C12 | H131 | 121.6° | 120.0° |
| O14 | C13 | C12 | N10 | 166.5° | 65.0° |
| O14 | C13 | C15 | H131 | 124.5° | 120.0° |
| O14 | C13 | C15 | C28 | 46.4° | 60.0° |
| O14 | C13 | C15 | N16 | 71.7° | 180.0° |
| O14 | C13 | C15 | H151 | 166.2° | 60.0° |
| O14 | C13 | C12 | H121 | 73.4° | 175.0° |
| O14 | C13 | C12 | H122 | 46.5° | 55.0° |
| C05 | C04 | C03 | S07 | 178.6° | 179.9° |
| C05 | C04 | S07 | N10 | 89.4° | 91.3° |
| C05 | C04 | S07 | O08 | 29.7° | 22.2° |
| C05 | C04 | S07 | O09 | 150.6° | 155.1° |
| C05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C04 | C05 | C06 | H061 | 179.5° | 180.0° |
| C37 | C11 | N10 | H111 | 120.5° | 120.0° |
| C37 | C11 | N10 | H112 | 120.5° | 120.0° |
| C11 | C37 | C39 | H371 | 121.4° | 120.0° |
| C37 | C11 | N10 | C12 | 89.5° | 98.1° |
| C37 | C11 | N10 | S07 | 130.4° | 81.8° |
| C11 | C37 | C39 | C40 | 163.4° | 81.7° |
| C37 | C11 | H111 | H112 | 118.5° | 120.0° |
| C11 | C37 | C38 | H382 | 165.5° | 179.1° |
| C11 | C37 | C38 | H381 | 45.6° | 59.1° |
| C11 | C37 | C39 | H391 | 43.5° | 158.4° |
| C11 | C37 | C39 | H392 | 76.7° | 38.4° |
| N10 | C11 | C37 | C39 | 74.0° | 61.3° |
| C11 | N10 | C12 | C13 | 101.3° | 85.0° |
| C11 | N10 | C12 | S07 | 141.9° | 179.9° |
| C11 | N10 | S07 | C04 | 56.0° | 97.1° |
| C11 | N10 | S07 | O08 | 172.0° | 16.4° |
| C11 | N10 | S07 | O09 | 66.0° | 149.3° |
| N10 | C11 | H111 | H112 | 118.5° | 119.9° |
| C11 | N10 | C12 | H121 | 138.6° | 35.0° |
| C11 | N10 | C12 | H122 | 18.8° | 154.9° |
| N10 | C11 | C37 | H371 | 47.7° | 58.7° |
| C37 | C39 | C40 | H391 | 119.9° | 120.0° |
| C37 | C39 | C40 | H392 | 119.9° | 120.0° |
| C39 | C37 | C11 | H111 | 165.5° | 58.7° |
| C39 | C37 | C11 | H112 | 46.5° | 178.7° |
| C39 | C37 | C38 | H382 | 75.0° | 59.1° |
| C39 | C37 | C38 | H381 | 165.0° | 60.9° |
| C37 | C39 | H391 | H392 | 120.4° | 120.0° |
| C37 | C39 | C40 | H403 | 180.0° | 66.6° |
| C37 | C39 | C40 | H402 | 60.0° | 173.4° |
| C37 | C39 | C40 | H401 | 60.0° | 53.5° |
| C13 | C12 | N10 | H121 | 120.1° | 120.0° |
| C13 | C12 | N10 | H122 | 120.1° | 120.0° |
| C12 | C13 | C15 | H131 | 117.8° | 120.0° |
| C13 | C12 | N10 | S07 | 116.8° | 95.0° |
| C12 | C13 | C15 | C28 | 71.2° | 180.0° |
| C12 | C13 | C15 | N16 | 170.7° | 60.0° |
| C12 | C13 | C15 | H151 | 48.5° | 60.0° |
| C13 | C12 | H121 | H122 | 119.8° | 120.0° |
| C12 | C13 | O14 | H141 | 180.0° | 60.0° |
| C12 | N10 | S07 | C04 | 88.2° | 82.8° |
| N10 | C12 | C13 | C15 | 73.2° | 175.0° |
| C12 | N10 | S07 | O08 | 27.8° | 163.6° |
| C12 | N10 | S07 | O09 | 149.9° | 30.8° |
| N10 | C12 | C13 | H131 | 45.0° | 55.0° |
| C12 | N10 | C11 | H111 | 31.0° | 21.9° |
| C12 | N10 | C11 | H112 | 149.9° | 141.8° |
| N10 | C12 | H121 | H122 | 119.7° | 120.0° |
| C03 | C04 | S07 | N10 | 89.3° | 88.8° |
| C03 | C04 | S07 | O08 | 151.6° | 157.7° |
| C03 | C04 | S07 | O09 | 30.7° | 24.8° |
| C03 | C04 | C05 | H051 | 179.6° | 179.9° |
| C04 | S07 | N10 | O08 | 116.0° | 113.5° |
| C04 | S07 | N10 | O09 | 121.9° | 113.6° |
| C04 | S07 | O08 | O09 | 124.0° | 123.0° |
| S07 | C04 | C03 | H031 | 0.9° | 0.0° |
| S07 | C04 | C05 | H051 | 1.0° | 0.0° |
| C13 | C15 | C28 | N16 | 119.4° | 120.0° |
| C13 | C15 | C28 | H151 | 119.8° | 120.0° |
| C13 | C15 | N16 | H151 | 121.5° | 120.1° |
| C13 | C15 | C28 | C29 | 172.5° | 175.0° |
| C13 | C15 | N16 | C17 | 109.7° | 60.0° |
| C13 | C15 | C28 | H281 | 52.9° | 65.0° |
| C13 | C15 | C28 | H282 | 67.9° | 55.0° |
| C15 | C13 | C12 | H121 | 46.9° | 55.0° |
| C15 | C13 | C12 | H122 | 166.7° | 65.0° |
| C13 | C15 | N16 | H161 | 70.3° | 120.0° |
| C15 | C13 | O14 | H141 | 62.8° | 60.0° |
| N10 | S07 | O08 | O09 | 123.4° | 122.9° |
| S07 | N10 | C11 | H111 | 109.1° | 158.2° |
| S07 | N10 | C11 | H112 | 9.9° | 38.3° |
| S07 | N10 | C12 | H121 | 3.3° | 145.0° |
| S07 | N10 | C12 | H122 | 123.1° | 25.0° |
| C40 | C39 | C37 | H371 | 42.0° | 38.3° |
| C40 | C39 | H391 | H392 | 120.4° | 120.0° |
| C39 | C40 | H403 | H402 | 120.0° | 120.0° |
| C39 | C40 | H403 | H401 | 120.0° | 120.0° |
| C39 | C40 | H402 | H401 | 120.0° | 120.0° |
| C28 | C15 | N16 | H151 | 120.1° | 120.0° |
| C15 | C28 | C29 | H281 | 119.6° | 120.0° |
| C15 | C28 | C29 | H282 | 119.6° | 120.0° |
| C28 | C15 | N16 | C17 | 131.8° | 60.0° |
| C15 | C28 | C29 | C34 | 103.2° | 90.0° |
| C15 | C28 | C29 | C30 | 74.9° | 89.7° |
| C28 | C15 | C13 | H131 | 170.9° | 60.0° |
| C15 | C28 | H281 | H282 | 121.2° | 120.0° |
| C28 | C15 | N16 | H161 | 48.2° | 120.0° |
| N16 | C15 | C28 | C29 | 53.1° | 65.0° |
| C15 | N16 | C17 | H161 | 180.0° | 180.0° |
| C15 | N16 | C17 | O19 | 178.5° | 180.0° |
| C15 | N16 | C17 | O18 | 1.4° | 0.0° |
| N16 | C15 | C13 | H131 | 52.8° | 59.9° |
| N16 | C15 | C28 | H281 | 66.5° | 55.0° |
| N16 | C15 | C28 | H282 | 172.7° | 175.0° |
| C28 | C29 | C34 | C30 | 178.1° | 179.7° |
| C28 | C29 | C34 | C33 | 178.2° | 179.8° |
| C28 | C29 | C30 | C31 | 178.6° | 180.0° |
| C29 | C28 | C15 | H151 | 67.7° | 55.0° |
| C29 | C28 | H281 | H282 | 121.2° | 120.0° |
| C28 | C29 | C30 | H301 | 1.4° | 0.1° |
| C28 | C29 | C34 | H341 | 1.8° | 0.0° |
| N16 | C17 | O19 | O18 | 179.9° | 180.0° |
| N16 | C17 | O19 | C20 | 165.6° | 180.0° |
| C17 | N16 | C15 | H151 | 11.7° | 180.0° |
| C29 | C34 | C33 | H341 | 180.0° | 179.7° |
| C34 | C29 | C30 | C31 | 0.5° | 0.3° |
| C29 | C34 | C33 | C32 | 0.8° | 0.5° |
| C34 | C29 | C28 | H281 | 16.4° | 30.1° |
| C34 | C29 | C28 | H282 | 137.2° | 150.0° |
| C34 | C29 | C30 | H301 | 179.5° | 179.7° |
| C29 | C34 | C33 | H331 | 179.2° | 179.7° |
| C30 | C29 | C34 | C33 | 0.1° | 0.6° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C30 | C29 | C28 | H281 | 165.5° | 150.3° |
| C30 | C29 | C28 | H282 | 44.7° | 30.3° |
| C29 | C30 | C31 | H311 | 180.0° | 179.9° |
| C30 | C29 | C34 | H341 | 179.9° | 179.7° |
| C17 | O19 | C20 | C21 | 130.7° | 95.2° |
| C17 | O19 | C20 | C23 | 115.3° | 150.0° |
| C17 | O19 | C20 | H201 | 10.2° | 27.4° |
| O19 | C17 | N16 | H161 | 1.5° | 0.0° |
| O18 | C17 | O19 | C20 | 14.5° | 0.0° |
| O18 | C17 | N16 | H161 | 178.5° | 180.0° |
| O19 | C20 | C21 | O22 | 86.6° | 93.2° |
| O19 | C20 | C21 | C23 | 115.6° | 118.7° |
| O19 | C20 | C21 | H201 | 119.5° | 122.6° |
| O19 | C20 | C23 | H201 | 126.0° | 122.5° |
| O19 | C20 | C23 | C24 | 82.9° | 115.8° |
| O19 | C20 | C23 | C25 | 33.8° | 7.2° |
| O19 | C20 | C21 | H212 | 32.5° | 148.0° |
| O19 | C20 | C21 | H211 | 154.4° | 25.7° |
| O19 | C20 | C23 | H231 | 158.6° | 120.6° |
| C34 | C33 | C32 | H331 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 1.3° | 0.2° |
| C34 | C33 | C32 | O35 | 179.6° | 179.8° |
| O22 | C21 | C20 | H212 | 119.1° | 118.8° |
| O22 | C21 | C20 | H211 | 119.1° | 118.8° |
| O22 | C21 | C20 | C23 | 29.1° | 25.6° |
| C21 | O22 | C24 | O27 | 123.0° | 152.5° |
| C21 | O22 | C24 | C23 | 8.2° | 37.9° |
| O22 | C21 | C20 | H201 | 153.9° | 144.3° |
| O22 | C21 | H212 | H211 | 122.7° | 122.3° |
| C21 | O22 | C24 | H241 | 109.1° | 83.5° |
| C20 | C21 | O22 | C24 | 23.8° | 40.1° |
| C21 | C20 | C23 | H201 | 126.2° | 118.7° |
| C21 | C20 | C23 | C24 | 24.9° | 3.0° |
| C21 | C20 | C23 | C25 | 141.6° | 111.6° |
| C20 | C21 | H212 | H211 | 122.7° | 122.3° |
| C21 | C20 | C23 | H231 | 93.6° | 120.6° |
| C30 | C31 | C32 | C33 | 0.9° | 0.1° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | O35 | 179.9° | 180.0° |
| O22 | C24 | C23 | C20 | 8.6° | 20.4° |
| O22 | C24 | O27 | C26 | 110.2° | 113.0° |
| O22 | C24 | O27 | C23 | 116.4° | 113.1° |
| O22 | C24 | O27 | H241 | 127.5° | 124.1° |
| O22 | C24 | C23 | H241 | 119.0° | 121.4° |
| O22 | C24 | C23 | C25 | 128.0° | 93.2° |
| C24 | O22 | C21 | H212 | 142.9° | 78.8° |
| C24 | O22 | C21 | H211 | 95.2° | 158.9° |
| O22 | C24 | C23 | H231 | 110.4° | 143.9° |
| C20 | C23 | C24 | O27 | 113.8° | 136.3° |
| C20 | C23 | C25 | C26 | 97.8° | 144.6° |
| C20 | C23 | C24 | C25 | 119.4° | 113.6° |
| C20 | C23 | C24 | H231 | 119.0° | 123.5° |
| C20 | C23 | C25 | H231 | 124.8° | 127.4° |
| C23 | C20 | C21 | H212 | 148.1° | 93.3° |
| C23 | C20 | C21 | H211 | 90.0° | 144.4° |
| C20 | C23 | C24 | H241 | 127.7° | 100.9° |
| C20 | C23 | C25 | H252 | 142.9° | 97.5° |
| C20 | C23 | C25 | H251 | 21.5° | 26.6° |
| O27 | C26 | C25 | H262 | 119.8° | 119.7° |
| O27 | C26 | C25 | H261 | 119.8° | 118.2° |
| C26 | O27 | C24 | C23 | 6.2° | 0.1° |
| O27 | C26 | C25 | C23 | 19.5° | 35.9° |
| C26 | O27 | C24 | H241 | 122.3° | 122.9° |
| O27 | C26 | H262 | H261 | 120.6° | 121.5° |
| O27 | C26 | C25 | H252 | 99.7° | 153.8° |
| O27 | C26 | C25 | H251 | 138.8° | 82.1° |
| C24 | O27 | C26 | C25 | 17.6° | 22.8° |
| O27 | C24 | C23 | H241 | 118.5° | 122.8° |
| O27 | C24 | C23 | C25 | 5.6° | 22.7° |
| C24 | O27 | C26 | H262 | 137.4° | 142.2° |
| C24 | O27 | C26 | H261 | 102.2° | 95.9° |
| O27 | C24 | C23 | H231 | 127.2° | 100.2° |
| C26 | C25 | C23 | C24 | 16.4° | 34.5° |
| C26 | C25 | C23 | H252 | 119.3° | 117.9° |
| C26 | C25 | C23 | H251 | 119.3° | 118.0° |
| C25 | C26 | H262 | H261 | 120.7° | 122.1° |
| C26 | C25 | C23 | H231 | 137.5° | 88.0° |
| C26 | C25 | H252 | H251 | 122.2° | 124.2° |
| C33 | C32 | C31 | O35 | 179.2° | 179.9° |
| C33 | C32 | O35 | C42 | 79.8° | 0.1° |
| C33 | C32 | C31 | H311 | 179.1° | 180.0° |
| C32 | C33 | C34 | H341 | 179.3° | 179.8° |
| C24 | C23 | C25 | H231 | 121.1° | 122.6° |
| C24 | C23 | C20 | H201 | 151.1° | 121.7° |
| C24 | C23 | C25 | H252 | 102.9° | 152.5° |
| C24 | C23 | C25 | H251 | 135.6° | 83.5° |
| C31 | C32 | O35 | C42 | 99.4° | 180.0° |
| C32 | C31 | C30 | H301 | 180.0° | 179.9° |
| C31 | C32 | C33 | H331 | 178.7° | 180.0° |
| C25 | C23 | C20 | H201 | 92.2° | 129.6° |
| C25 | C23 | C24 | H241 | 112.9° | 145.5° |
| C23 | C25 | C26 | H262 | 139.3° | 155.6° |
| C23 | C25 | C26 | H261 | 100.2° | 82.4° |
| C23 | C25 | H252 | H251 | 122.1° | 124.2° |
| C32 | O35 | C42 | P43 | 169.2° | 74.9° |
| O35 | C32 | C31 | H311 | 0.0° | 0.1° |
| O35 | C32 | C33 | H331 | 0.4° | 0.1° |
| C32 | O35 | C42 | H421 | 49.4° | 165.0° |
| C32 | O35 | C42 | H422 | 71.1° | 45.0° |
| O35 | C42 | P43 | H421 | 119.7° | 120.0° |
| O35 | C42 | P43 | H422 | 119.7° | 120.0° |
| O35 | C42 | P43 | O45 | 22.3° | 60.0° |
| O35 | C42 | P43 | O50 | 140.9° | 60.0° |
| O35 | C42 | P43 | O44 | 100.4° | 180.0° |
| O35 | C42 | H421 | H422 | 120.8° | 120.0° |
| C42 | P43 | O45 | C47 | 36.3° | 174.9° |
| C42 | P43 | O45 | O50 | 112.1° | 120.0° |
| C42 | P43 | O45 | O44 | 119.4° | 120.0° |
| C42 | P43 | O50 | O44 | 113.4° | 120.0° |
| C42 | P43 | O44 | C46 | 175.0° | 175.0° |
| P43 | C42 | H421 | H422 | 120.8° | 119.9° |
| C49 | C47 | O45 | H471 | 120.4° | 119.9° |
| C49 | C47 | O45 | H472 | 120.4° | 120.1° |
| C49 | C47 | O45 | P43 | 44.3° | 180.0° |
| C49 | C47 | H471 | H472 | 118.9° | 120.0° |
| C47 | C49 | H492 | H491 | 120.0° | 119.9° |
| C47 | C49 | H492 | H493 | 120.0° | 120.0° |
| C47 | C49 | H491 | H493 | 120.0° | 119.9° |
| C47 | O45 | P43 | O50 | 75.8° | 54.9° |
| C47 | O45 | P43 | O44 | 155.7° | 65.0° |
| O45 | C47 | H471 | H472 | 118.9° | 120.0° |
| O45 | C47 | C49 | H492 | 180.0° | 59.9° |
| O45 | C47 | C49 | H491 | 60.0° | 60.1° |
| O45 | C47 | C49 | H493 | 60.0° | 180.0° |
| O45 | P43 | O50 | O44 | 127.7° | 120.0° |
| O45 | P43 | O44 | C46 | 52.4° | 65.0° |
| O45 | P43 | C42 | H421 | 142.0° | 180.0° |
| O45 | P43 | C42 | H422 | 97.5° | 60.0° |
| P43 | O45 | C47 | H471 | 164.7° | 60.0° |
| P43 | O45 | C47 | H472 | 76.0° | 59.9° |
| O50 | P43 | O44 | C46 | 75.0° | 55.0° |
| O50 | P43 | C42 | H421 | 99.4° | 60.0° |
| O50 | P43 | C42 | H422 | 21.1° | 180.0° |
| P43 | O44 | C46 | C48 | 110.9° | 180.0° |
| O44 | P43 | C42 | H421 | 19.3° | 60.0° |
| O44 | P43 | C42 | H422 | 139.8° | 60.0° |
| P43 | O44 | C46 | H462 | 129.2° | 60.0° |
| P43 | O44 | C46 | H461 | 9.0° | 60.0° |
| O44 | C46 | C48 | H462 | 119.9° | 120.0° |
| O44 | C46 | C48 | H461 | 119.9° | 120.0° |
| O44 | C46 | H462 | H461 | 120.4° | 120.0° |
| O44 | C46 | C48 | H482 | 180.0° | 179.9° |
| O44 | C46 | C48 | H481 | 60.0° | 60.0° |
| O44 | C46 | C48 | H483 | 60.0° | 60.0° |
| C48 | C46 | H462 | H461 | 120.3° | 120.0° |
| C46 | C48 | H482 | H481 | 120.0° | 120.0° |
| C46 | C48 | H482 | H483 | 120.0° | 120.1° |
| C46 | C48 | H481 | H483 | 120.0° | 120.0° |
| H131 | C13 | C15 | H151 | 69.3° | 180.0° |
| H131 | C13 | C12 | H121 | 165.1° | 65.0° |
| H131 | C13 | C12 | H122 | 75.1° | 175.0° |
| H131 | C13 | O14 | H141 | 60.4° | 180.0° |
| H151 | C15 | C28 | H281 | 172.7° | 175.0° |
| H151 | C15 | C28 | H282 | 51.9° | 65.0° |
| H151 | C15 | N16 | H161 | 168.3° | 0.1° |
| H201 | C20 | C21 | H212 | 87.0° | 25.4° |
| H201 | C20 | C21 | H211 | 34.9° | 96.9° |
| H201 | C20 | C23 | H231 | 32.6° | 1.9° |
| H241 | C24 | C23 | H231 | 8.7° | 22.6° |
| H262 | C26 | C25 | H252 | 20.1° | 86.5° |
| H262 | C26 | C25 | H251 | 101.4° | 37.6° |
| H261 | C26 | C25 | H252 | 140.5° | 35.6° |
| H261 | C26 | C25 | H251 | 19.0° | 159.7° |
| H051 | C05 | C06 | H061 | 0.5° | 0.0° |
| H111 | C11 | C37 | H371 | 72.8° | 178.7° |
| H112 | C11 | C37 | H371 | 168.3° | 61.3° |
| H231 | C23 | C25 | H252 | 18.2° | 29.9° |
| H231 | C23 | C25 | H251 | 103.3° | 154.0° |
| H301 | C30 | C31 | H311 | 0.0° | 0.0° |
| H331 | C33 | C34 | H341 | 0.7° | 0.1° |
| H361 | C36 | H362 | H363 | 120.0° | 120.0° |
| H361 | C36 | C38 | H382 | 60.0° | 177.0° |
| H361 | C36 | C38 | H381 | 60.0° | 63.0° |
| H362 | C36 | C38 | H382 | 60.0° | 63.0° |
| H362 | C36 | C38 | H381 | 180.0° | 57.0° |
| H363 | C36 | C38 | H382 | 180.0° | 57.0° |
| H363 | C36 | C38 | H381 | 60.0° | 177.0° |
| H371 | C37 | C38 | H382 | 47.1° | 60.8° |
| H371 | C37 | C38 | H381 | 72.8° | 179.1° |
| H371 | C37 | C39 | H391 | 77.8° | 81.6° |
| H371 | C37 | C39 | H392 | 161.9° | 158.4° |
| H391 | C39 | C40 | H403 | 60.1° | 53.4° |
| H391 | C39 | C40 | H402 | 179.9° | 66.6° |
| H391 | C39 | C40 | H401 | 59.8° | 173.4° |
| H392 | C39 | C40 | H403 | 60.1° | 173.4° |
| H392 | C39 | C40 | H402 | 59.9° | 53.4° |
| H392 | C39 | C40 | H401 | 179.9° | 66.6° |
| H403 | C40 | H402 | H401 | 120.0° | 120.0° |
| H462 | C46 | C48 | H482 | 60.1° | 59.9° |
| H462 | C46 | C48 | H481 | 179.9° | 60.0° |
| H462 | C46 | C48 | H483 | 59.9° | 180.0° |
| H461 | C46 | C48 | H482 | 60.1° | 60.0° |
| H461 | C46 | C48 | H481 | 59.9° | 180.0° |
| H461 | C46 | C48 | H483 | 179.9° | 60.0° |
| H471 | C47 | C49 | H492 | 59.7° | 60.0° |
| H471 | C47 | C49 | H491 | 60.3° | 180.0° |
| H471 | C47 | C49 | H493 | 179.7° | 60.0° |
| H472 | C47 | C49 | H492 | 59.6° | 180.0° |
| H472 | C47 | C49 | H491 | 179.6° | 60.0° |
| H472 | C47 | C49 | H493 | 60.4° | 59.9° |
| H482 | C48 | H481 | H483 | 120.0° | 120.0° |
| H492 | C49 | H491 | H493 | 120.0° | 120.1° |
