ZJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C49 | C48 | sing | 1.53Å | 1.52Å | |
| C35 | C24 | sing | 1.53Å | 1.52Å | |
| C35 | C22 | sing | 1.53Å | 1.54Å | |
| F52 | C50 | sing | 1.40Å | 1.35Å | |
| F53 | C50 | sing | 1.40Å | 1.35Å | |
| C48 | C50 | sing | 1.53Å | 1.53Å | |
| C48 | O42 | sing | 1.45Å | 1.41Å | |
| C54 | C15 | sing | 1.51Å | 1.52Å | |
| C50 | F51 | sing | 1.40Å | 1.36Å | |
| O42 | C41 | sing | 1.35Å | 1.39Å | |
| C24 | C22 | sing | 1.53Å | 1.56Å | |
| C24 | C34 | sing | 1.51Å | 1.54Å | |
| N14 | C15 | doub | 1.31Å | 1.43Å | Aromatic |
| N14 | C13 | sing | 1.34Å | 1.45Å | Aromatic |
| C22 | N08 | sing | 1.48Å | 1.45Å | |
| C22 | C23 | sing | 1.50Å | 1.50Å | |
| C15 | C10 | sing | 1.40Å | 1.52Å | Aromatic |
| C34 | C36 | doub | 1.31Å | 1.35Å | |
| N08 | C06 | sing | 1.37Å | 1.43Å | |
| O26 | C23 | doub | 1.21Å | 1.19Å | |
| C19 | C13 | doub | 1.41Å | 1.53Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.49Å | Aromatic |
| O39 | C37 | doub | 1.21Å | 1.20Å | |
| C41 | N40 | sing | 1.35Å | 1.45Å | |
| C41 | O43 | doub | 1.22Å | 1.20Å | |
| C23 | N25 | sing | 1.35Å | 1.42Å | |
| C13 | C12 | sing | 1.42Å | 1.49Å | Aromatic |
| N40 | C38 | sing | 1.46Å | 1.42Å | |
| C36 | C47 | sing | 1.51Å | 1.53Å | |
| O29 | S27 | doub | 1.42Å | 1.47Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | N05 | sing | 1.35Å | 1.48Å | |
| C10 | O09 | sing | 1.36Å | 1.37Å | |
| C10 | N11 | doub | 1.32Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.51Å | Aromatic |
| N25 | S27 | sing | 1.66Å | 1.66Å | |
| C06 | C01 | sing | 1.51Å | 1.59Å | |
| C06 | O07 | doub | 1.21Å | 1.19Å | |
| C01 | N05 | sing | 1.47Å | 1.66Å | |
| C01 | C02 | sing | 1.53Å | 1.27Å | |
| O09 | C03 | sing | 1.43Å | 1.36Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C38 | C44 | sing | 1.53Å | 1.53Å | |
| N05 | C04 | sing | 1.47Å | 1.34Å | |
| C12 | N11 | sing | 1.34Å | 1.45Å | Aromatic |
| C12 | C16 | doub | 1.40Å | 1.53Å | Aromatic |
| S27 | O28 | doub | 1.42Å | 1.46Å | |
| S27 | C30 | sing | 1.81Å | 1.81Å | |
| C44 | C45 | sing | 1.53Å | 1.56Å | |
| C02 | C03 | sing | 1.54Å | 1.55Å | |
| C17 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.38Å | |
| C03 | C04 | sing | 1.54Å | 1.54Å | |
| C32 | C30 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| C46 | C55 | sing | 1.53Å | 1.56Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | C33 | sing | 1.53Å | 1.56Å | |
| O20 | C21 | sing | 1.43Å | 1.40Å | |
| C45 | C55 | sing | 1.53Å | 1.56Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | 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 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | 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 | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C54 | H543 | sing | 1.09Å | 1.10Å | |
| C55 | H551 | sing | 1.09Å | 1.10Å | |
| C55 | H552 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C49 | C48 | C50 | 113.8° | 109.5° |
| C49 | C48 | O42 | 107.6° | 109.5° |
| C49 | C48 | H481 | 109.8° | 109.5° |
| C48 | C49 | H491 | 109.5° | 109.5° |
| C48 | C49 | H492 | 109.5° | 109.4° |
| C48 | C49 | H493 | 109.5° | 109.5° |
| C24 | C35 | C22 | 61.4° | 60.1° |
| C35 | C24 | C22 | 59.9° | 59.9° |
| C35 | C24 | C34 | 118.3° | 118.5° |
| C35 | C24 | H241 | 112.4° | 117.4° |
| C24 | C35 | H351 | 119.8° | 117.5° |
| C24 | C35 | H352 | 119.8° | 117.5° |
| C35 | C22 | C24 | 58.7° | 60.0° |
| C35 | C22 | N08 | 128.6° | 117.8° |
| C35 | C22 | C23 | 110.9° | 118.3° |
| C22 | C35 | H351 | 119.8° | 117.5° |
| C22 | C35 | H352 | 119.8° | 117.5° |
| F52 | C50 | F53 | 106.6° | 109.5° |
| F52 | C50 | C48 | 110.5° | 109.5° |
| F52 | C50 | F51 | 109.0° | 109.5° |
| F53 | C50 | C48 | 110.3° | 109.5° |
| F53 | C50 | F51 | 111.3° | 109.5° |
| C50 | C48 | O42 | 104.4° | 109.5° |
| C48 | C50 | F51 | 109.0° | 109.5° |
| C50 | C48 | H481 | 109.6° | 109.5° |
| C48 | O42 | C41 | 115.0° | 117.0° |
| O42 | C48 | H481 | 111.5° | 109.4° |
| C54 | C15 | N14 | 120.6° | 119.7° |
| C54 | C15 | C10 | 119.4° | 119.7° |
| C15 | C54 | H542 | 109.5° | 109.5° |
| C15 | C54 | H541 | 109.5° | 109.5° |
| C15 | C54 | H543 | 109.5° | 109.5° |
| O42 | C41 | N40 | 112.4° | 120.0° |
| O42 | C41 | O43 | 123.8° | 120.0° |
| C22 | C24 | C34 | 131.6° | 117.3° |
| C24 | C22 | N08 | 116.1° | 116.3° |
| C24 | C22 | C23 | 110.4° | 118.1° |
| C22 | C24 | H241 | 111.7° | 117.2° |
| C24 | C34 | C36 | 124.8° | 119.4° |
| C34 | C24 | H241 | 112.1° | 115.3° |
| C24 | C34 | H341 | 117.6° | 120.2° |
| C15 | N14 | C13 | 117.2° | 119.9° |
| N14 | C15 | C10 | 120.0° | 120.6° |
| N14 | C13 | C19 | 116.3° | 120.9° |
| N14 | C13 | C12 | 121.9° | 119.7° |
| N08 | C22 | C23 | 117.1° | 115.3° |
| C22 | N08 | C06 | 127.7° | 113.9° |
| C22 | N08 | H081 | 116.1° | 123.0° |
| C22 | C23 | O26 | 125.0° | 120.0° |
| C22 | C23 | N25 | 114.1° | 120.0° |
| C15 | C10 | O09 | 115.6° | 119.7° |
| C15 | C10 | N11 | 123.5° | 120.5° |
| C34 | C36 | C47 | 122.5° | 119.6° |
| C36 | C34 | H341 | 117.6° | 120.4° |
| C34 | C36 | H361 | 118.7° | 120.2° |
| N08 | C06 | C01 | 113.7° | 118.8° |
| N08 | C06 | O07 | 120.3° | 120.6° |
| C06 | N08 | H081 | 116.1° | 123.1° |
| O26 | C23 | N25 | 120.7° | 120.0° |
| C13 | C19 | C18 | 118.5° | 120.0° |
| C19 | C13 | C12 | 121.8° | 119.5° |
| C13 | C19 | H191 | 120.7° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.9° |
| C19 | C18 | H181 | 120.0° | 119.6° |
| C18 | C19 | H191 | 120.8° | 120.0° |
| O39 | C37 | C38 | 120.2° | 119.7° |
| O39 | C37 | N05 | 122.1° | 119.7° |
| N40 | C41 | O43 | 123.7° | 120.0° |
| C41 | N40 | C38 | 120.2° | 120.0° |
| C41 | N40 | H401 | 119.9° | 120.0° |
| C23 | N25 | S27 | 113.7° | 120.0° |
| C23 | N25 | H251 | 123.2° | 120.0° |
| C13 | C12 | N11 | 121.9° | 119.7° |
| C13 | C12 | C16 | 120.5° | 119.4° |
| N40 | C38 | C37 | 109.8° | 109.5° |
| N40 | C38 | C44 | 107.8° | 109.5° |
| N40 | C38 | H381 | 111.8° | 109.5° |
| C38 | N40 | H401 | 119.9° | 120.0° |
| C36 | C47 | C46 | 109.6° | 109.7° |
| C47 | C36 | H361 | 118.7° | 120.2° |
| C36 | C47 | H472 | 109.4° | 109.4° |
| C36 | C47 | H471 | 109.4° | 109.4° |
| O29 | S27 | N25 | 115.5° | 104.3° |
| O29 | S27 | O28 | 108.2° | 121.0° |
| O29 | S27 | C30 | 112.8° | 110.6° |
| C38 | C37 | N05 | 117.7° | 120.6° |
| C37 | C38 | C44 | 107.1° | 109.5° |
| C37 | C38 | H381 | 110.1° | 109.4° |
| C37 | N05 | C01 | 125.6° | 125.2° |
| C37 | N05 | C04 | 127.3° | 125.9° |
| O09 | C10 | N11 | 120.9° | 119.7° |
| C10 | O09 | C03 | 113.2° | 117.0° |
| C10 | N11 | C12 | 115.6° | 119.7° |
| C18 | C17 | C16 | 122.1° | 120.7° |
| C18 | C17 | O20 | 119.1° | 119.7° |
| C17 | C18 | H181 | 120.0° | 119.6° |
| N25 | S27 | O28 | 111.2° | 104.3° |
| N25 | S27 | C30 | 103.5° | 104.5° |
| S27 | N25 | H251 | 123.2° | 120.0° |
| C01 | C06 | O07 | 126.0° | 120.6° |
| C06 | C01 | N05 | 96.7° | 109.2° |
| C06 | C01 | C02 | 123.0° | 110.1° |
| C06 | C01 | H011 | 108.8° | 110.3° |
| N05 | C01 | C02 | 104.2° | 107.7° |
| C01 | N05 | C04 | 107.1° | 108.9° |
| N05 | C01 | H011 | 107.9° | 109.7° |
| C01 | C02 | C03 | 101.9° | 105.9° |
| C02 | C01 | H011 | 113.7° | 109.8° |
| C01 | C02 | H021 | 111.4° | 110.2° |
| C01 | C02 | H022 | 111.3° | 110.2° |
| O09 | C03 | C02 | 114.2° | 110.2° |
| O09 | C03 | C04 | 105.3° | 110.1° |
| O09 | C03 | H031 | 114.1° | 110.1° |
| C47 | C46 | C55 | 111.1° | 109.4° |
| C47 | C46 | H461 | 109.1° | 109.5° |
| C47 | C46 | H462 | 109.1° | 109.5° |
| C46 | C47 | H472 | 109.4° | 109.5° |
| C46 | C47 | H471 | 109.5° | 109.4° |
| C38 | C44 | C45 | 111.7° | 109.7° |
| C44 | C38 | H381 | 110.1° | 109.4° |
| C38 | C44 | H442 | 108.9° | 109.5° |
| C38 | C44 | H441 | 108.9° | 109.4° |
| N05 | C04 | C03 | 99.8° | 107.8° |
| N05 | C04 | H041 | 111.8° | 109.8° |
| N05 | C04 | H042 | 111.8° | 109.8° |
| N11 | C12 | C16 | 117.7° | 120.9° |
| C12 | C16 | C17 | 117.1° | 119.6° |
| C12 | C16 | H161 | 121.5° | 120.2° |
| O28 | S27 | C30 | 105.2° | 110.5° |
| S27 | C30 | C32 | 115.4° | 117.5° |
| S27 | C30 | C31 | 113.8° | 117.5° |
| S27 | C30 | C33 | 119.6° | 115.5° |
| C44 | C45 | C55 | 107.9° | 109.6° |
| C45 | C44 | H442 | 108.9° | 109.5° |
| C45 | C44 | H441 | 108.9° | 109.4° |
| C44 | C45 | H452 | 109.9° | 109.4° |
| C44 | C45 | H451 | 109.8° | 109.4° |
| C02 | C03 | C04 | 100.2° | 106.2° |
| C03 | C02 | H021 | 111.3° | 110.1° |
| C03 | C02 | H022 | 111.3° | 110.1° |
| C02 | C03 | H031 | 110.8° | 110.2° |
| C16 | C17 | O20 | 118.8° | 119.7° |
| C17 | C16 | H161 | 121.4° | 120.2° |
| C17 | O20 | C21 | 113.3° | 117.0° |
| C04 | C03 | H031 | 111.1° | 110.1° |
| C03 | C04 | H041 | 111.8° | 109.8° |
| C03 | C04 | H042 | 111.8° | 109.8° |
| C30 | C32 | C31 | 59.6° | 60.0° |
| C32 | C30 | C31 | 60.6° | 60.0° |
| C32 | C30 | C33 | 118.4° | 117.5° |
| C30 | C32 | H321 | 120.0° | 117.5° |
| C30 | C32 | H322 | 120.1° | 117.5° |
| C32 | C31 | C30 | 59.8° | 60.0° |
| C32 | C31 | H311 | 120.0° | 117.5° |
| C32 | C31 | H312 | 120.0° | 117.5° |
| C31 | C32 | H321 | 120.1° | 117.5° |
| C31 | C32 | H322 | 120.0° | 117.5° |
| C46 | C55 | C45 | 111.3° | 109.5° |
| C55 | C46 | H461 | 109.0° | 109.5° |
| C55 | C46 | H462 | 109.1° | 109.5° |
| C46 | C55 | H551 | 109.0° | 109.4° |
| C46 | C55 | H552 | 109.0° | 109.4° |
| C31 | C30 | C33 | 115.1° | 117.5° |
| C30 | C31 | H311 | 120.1° | 117.5° |
| C30 | C31 | H312 | 120.0° | 117.5° |
| C30 | C33 | H331 | 109.5° | 109.4° |
| C30 | C33 | H332 | 109.5° | 109.5° |
| C30 | C33 | H333 | 109.4° | 109.5° |
| O20 | C21 | H211 | 109.5° | 109.4° |
| O20 | C21 | H212 | 109.5° | 109.5° |
| O20 | C21 | H213 | 109.5° | 109.5° |
| C55 | C45 | H452 | 109.8° | 109.5° |
| C55 | C45 | H451 | 109.9° | 109.5° |
| C45 | C55 | H551 | 109.0° | 109.4° |
| C45 | C55 | H552 | 109.0° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 110.2° |
| H041 | C04 | H042 | 109.5° | 109.8° |
| H311 | C31 | H312 | 109.5° | 115.5° |
| H321 | C32 | H322 | 109.5° | 115.6° |
| H331 | C33 | H332 | 109.4° | 109.5° |
| H331 | C33 | H333 | 109.5° | 109.4° |
| H332 | C33 | H333 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 115.6° |
| H442 | C44 | H441 | 109.5° | 109.4° |
| H452 | C45 | H451 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.4° |
| H491 | C49 | H492 | 109.5° | 109.5° |
| H491 | C49 | H493 | 109.4° | 109.5° |
| H492 | C49 | H493 | 109.5° | 109.4° |
| H542 | C54 | H541 | 109.4° | 109.5° |
| H542 | C54 | H543 | 109.5° | 109.4° |
| H541 | C54 | H543 | 109.4° | 109.4° |
| H551 | C55 | H552 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C49 | C48 | C50 | F52 | 60.4° | 60.0° |
| C49 | C48 | C50 | F53 | 57.2° | 60.0° |
| C49 | C48 | C50 | O42 | 117.0° | 120.0° |
| C49 | C48 | C50 | H481 | 123.4° | 120.1° |
| C49 | C48 | O42 | H481 | 120.5° | 120.0° |
| C49 | C48 | C50 | F51 | 179.8° | 180.0° |
| C49 | C48 | O42 | C41 | 126.4° | 89.3° |
| C48 | C49 | H491 | H492 | 120.0° | 120.0° |
| C48 | C49 | H491 | H493 | 120.0° | 120.0° |
| C48 | C49 | H492 | H493 | 120.0° | 119.9° |
| C24 | C35 | C22 | H351 | 109.9° | 107.5° |
| C24 | C35 | C22 | H352 | 109.9° | 107.5° |
| C35 | C24 | C22 | C34 | 102.6° | 108.7° |
| C35 | C24 | C22 | H241 | 104.0° | 107.5° |
| C35 | C24 | C34 | H241 | 133.2° | 146.7° |
| C24 | C35 | C22 | N08 | 100.0° | 105.8° |
| C24 | C35 | C22 | C23 | 101.8° | 107.8° |
| C35 | C24 | C34 | C36 | 166.7° | 171.4° |
| C35 | C24 | C34 | H341 | 13.3° | 8.5° |
| C24 | C35 | H351 | H352 | 143.9° | 145.7° |
| C35 | C22 | N08 | C23 | 157.1° | 147.3° |
| C35 | C22 | N08 | C06 | 127.1° | 167.9° |
| C35 | C22 | C23 | O26 | 19.1° | 81.4° |
| C35 | C22 | C23 | N25 | 155.7° | 98.6° |
| C22 | C35 | H351 | H352 | 144.0° | 145.6° |
| C35 | C22 | N08 | H081 | 52.9° | 12.1° |
| F52 | C50 | F53 | C48 | 120.0° | 120.0° |
| F52 | C50 | F53 | F51 | 118.8° | 120.0° |
| F52 | C50 | C48 | F51 | 119.8° | 120.0° |
| F52 | C50 | C48 | O42 | 56.7° | 180.0° |
| F52 | C50 | C48 | H481 | 176.2° | 60.0° |
| F53 | C50 | C48 | F51 | 122.6° | 120.0° |
| F53 | C50 | C48 | O42 | 174.2° | 60.1° |
| F53 | C50 | C48 | H481 | 66.2° | 180.0° |
| C50 | C48 | O42 | H481 | 118.3° | 120.0° |
| C50 | C48 | O42 | C41 | 112.4° | 150.6° |
| C50 | C48 | C49 | H491 | 180.0° | 55.4° |
| C50 | C48 | C49 | H492 | 60.0° | 64.7° |
| C50 | C48 | C49 | H493 | 60.0° | 175.4° |
| O42 | C48 | C50 | F51 | 63.2° | 60.0° |
| C48 | O42 | C41 | N40 | 174.2° | 174.6° |
| C48 | O42 | C41 | O43 | 3.6° | 5.4° |
| O42 | C48 | C49 | H491 | 64.9° | 64.6° |
| O42 | C48 | C49 | H492 | 55.1° | 175.3° |
| O42 | C48 | C49 | H493 | 175.1° | 55.4° |
| C54 | C15 | N14 | C10 | 178.5° | 179.9° |
| C54 | C15 | N14 | C13 | 179.5° | 180.0° |
| C54 | C15 | C10 | O09 | 1.3° | 0.0° |
| C54 | C15 | C10 | N11 | 179.9° | 179.8° |
| C15 | C54 | H542 | H541 | 120.0° | 120.1° |
| C15 | C54 | H542 | H543 | 120.0° | 120.0° |
| C15 | C54 | H541 | H543 | 120.0° | 120.0° |
| F51 | C50 | C48 | H481 | 56.3° | 60.0° |
| O42 | C41 | N40 | O43 | 177.8° | 180.0° |
| O42 | C41 | N40 | C38 | 171.5° | 174.2° |
| C41 | O42 | C48 | H481 | 5.9° | 30.7° |
| O42 | C41 | N40 | H401 | 8.5° | 5.8° |
| C22 | C24 | C34 | H241 | 153.3° | 144.5° |
| C24 | C22 | N08 | C23 | 133.4° | 144.5° |
| C22 | C24 | C34 | C36 | 119.8° | 102.6° |
| C24 | C22 | N08 | C06 | 57.5° | 123.9° |
| C24 | C22 | C23 | O26 | 44.0° | 12.3° |
| C24 | C22 | C23 | N25 | 141.2° | 167.7° |
| C22 | C24 | C34 | H341 | 60.2° | 77.3° |
| C24 | C22 | N08 | H081 | 122.5° | 56.1° |
| C34 | C24 | C22 | N08 | 136.3° | 142.9° |
| C34 | C24 | C22 | C23 | 0.0° | 0.6° |
| C24 | C34 | C36 | H341 | 180.0° | 179.9° |
| C24 | C34 | C36 | C47 | 5.7° | 0.0° |
| C34 | C24 | C35 | H351 | 14.1° | 145.7° |
| C34 | C24 | C35 | H352 | 126.1° | 0.7° |
| C24 | C34 | C36 | H361 | 174.3° | 179.9° |
| C15 | N14 | C13 | C19 | 179.8° | 179.9° |
| C15 | N14 | C13 | C12 | 1.0° | 0.3° |
| N14 | C15 | C10 | O09 | 179.8° | 179.9° |
| N14 | C15 | C10 | N11 | 1.4° | 0.1° |
| N14 | C15 | C54 | H542 | 0.0° | 90.0° |
| N14 | C15 | C54 | H541 | 120.0° | 30.1° |
| N14 | C15 | C54 | H543 | 120.0° | 150.0° |
| C13 | N14 | C15 | C10 | 1.0° | 0.1° |
| N14 | C13 | C19 | C12 | 179.3° | 179.8° |
| N14 | C13 | C19 | C18 | 179.7° | 179.8° |
| N14 | C13 | C12 | N11 | 1.2° | 0.3° |
| N14 | C13 | C12 | C16 | 180.0° | 179.8° |
| N14 | C13 | C19 | H191 | 0.3° | 0.2° |
| C22 | N08 | C06 | H081 | 180.0° | 180.0° |
| N08 | C22 | C23 | O26 | 179.9° | 131.5° |
| N08 | C22 | C23 | N25 | 5.4° | 48.5° |
| C22 | N08 | C06 | C01 | 171.2° | 172.4° |
| C22 | N08 | C06 | O07 | 7.8° | 7.7° |
| N08 | C22 | C24 | H241 | 17.0° | 0.9° |
| N08 | C22 | C35 | H351 | 150.2° | 1.7° |
| N08 | C22 | C35 | H352 | 9.9° | 146.6° |
| C23 | C22 | N08 | C06 | 75.8° | 20.6° |
| C22 | C23 | O26 | N25 | 174.5° | 180.0° |
| C22 | C23 | N25 | S27 | 178.4° | 174.4° |
| C23 | C22 | C24 | H241 | 153.3° | 144.3° |
| C23 | C22 | C35 | H351 | 8.1° | 144.7° |
| C23 | C22 | C35 | H352 | 148.4° | 0.3° |
| C23 | C22 | N08 | H081 | 104.2° | 159.4° |
| C22 | C23 | N25 | H251 | 1.6° | 5.6° |
| C15 | C10 | O09 | N11 | 178.8° | 179.8° |
| C15 | C10 | O09 | C03 | 174.5° | 179.8° |
| C15 | C10 | N11 | C12 | 1.5° | 0.1° |
| C10 | C15 | C54 | H542 | 178.5° | 89.9° |
| C10 | C15 | C54 | H541 | 61.5° | 150.0° |
| C10 | C15 | C54 | H543 | 58.5° | 30.0° |
| C34 | C36 | C47 | H361 | 180.0° | 180.0° |
| C34 | C36 | C47 | C46 | 131.3° | 174.8° |
| C36 | C34 | C24 | H241 | 33.4° | 41.8° |
| C34 | C36 | C47 | H472 | 11.2° | 54.7° |
| C34 | C36 | C47 | H471 | 108.7° | 65.2° |
| N08 | C06 | C01 | O07 | 179.0° | 180.0° |
| N08 | C06 | C01 | N05 | 128.8° | 127.6° |
| N08 | C06 | C01 | C02 | 119.4° | 114.4° |
| N08 | C06 | C01 | H011 | 17.3° | 7.0° |
| O26 | C23 | N25 | S27 | 3.4° | 5.6° |
| O26 | C23 | N25 | H251 | 176.6° | 174.4° |
| C13 | C19 | C18 | H191 | 180.0° | 180.0° |
| C13 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C13 | C12 | N11 | 179.6° | 179.9° |
| C19 | C13 | C12 | C16 | 0.7° | 0.1° |
| C13 | C19 | C18 | H181 | 179.7° | 180.0° |
| C18 | C19 | C13 | C12 | 1.1° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.7° | 0.1° |
| C19 | C18 | C17 | O20 | 179.2° | 180.0° |
| O39 | C37 | C38 | N40 | 61.2° | 128.3° |
| O39 | C37 | C38 | N05 | 179.0° | 180.0° |
| O39 | C37 | N05 | C01 | 3.4° | 1.6° |
| O39 | C37 | C38 | C44 | 55.6° | 8.3° |
| O39 | C37 | N05 | C04 | 179.4° | 178.7° |
| O39 | C37 | C38 | H381 | 175.3° | 111.7° |
| C41 | N40 | C38 | H401 | 180.0° | 180.0° |
| C41 | N40 | C38 | C37 | 73.8° | 152.5° |
| C41 | N40 | C38 | C44 | 169.8° | 87.5° |
| C41 | N40 | C38 | H381 | 48.7° | 32.5° |
| O43 | C41 | N40 | C38 | 10.7° | 5.9° |
| O43 | C41 | N40 | H401 | 169.3° | 174.2° |
| C23 | N25 | S27 | O29 | 63.5° | 179.0° |
| C23 | N25 | S27 | H251 | 180.0° | 180.0° |
| C23 | N25 | S27 | O28 | 60.3° | 51.1° |
| C23 | N25 | S27 | C30 | 172.8° | 65.0° |
| C13 | C12 | N11 | C10 | 1.4° | 0.1° |
| C13 | C12 | N11 | C16 | 178.9° | 179.9° |
| C13 | C12 | C16 | C17 | 0.3° | 0.0° |
| C13 | C12 | C16 | H161 | 179.6° | 179.9° |
| C12 | C13 | C19 | H191 | 178.9° | 180.0° |
| N40 | C38 | C37 | C44 | 116.8° | 120.1° |
| N40 | C38 | C37 | H381 | 123.5° | 120.0° |
| N40 | C38 | C37 | N05 | 119.8° | 51.6° |
| N40 | C38 | C44 | H381 | 122.2° | 120.0° |
| N40 | C38 | C44 | C45 | 176.4° | 170.5° |
| N40 | C38 | C44 | H442 | 56.1° | 69.4° |
| N40 | C38 | C44 | H441 | 63.3° | 50.4° |
| C36 | C47 | C46 | H472 | 120.0° | 120.1° |
| C36 | C47 | C46 | H471 | 120.0° | 120.0° |
| C36 | C47 | C46 | C55 | 171.9° | 165.6° |
| C47 | C36 | C34 | H341 | 174.3° | 179.9° |
| C36 | C47 | C46 | H461 | 51.7° | 74.5° |
| C36 | C47 | C46 | H462 | 67.8° | 45.6° |
| C36 | C47 | H472 | H471 | 119.9° | 119.9° |
| O29 | S27 | N25 | O28 | 123.8° | 127.9° |
| O29 | S27 | N25 | C30 | 123.7° | 116.1° |
| O29 | S27 | O28 | C30 | 120.8° | 131.5° |
| O29 | S27 | C30 | C32 | 31.6° | 137.0° |
| O29 | S27 | C30 | C31 | 35.9° | 68.4° |
| O29 | S27 | C30 | C33 | 177.4° | 77.3° |
| O29 | S27 | N25 | H251 | 116.5° | 1.1° |
| C38 | C37 | N05 | C01 | 175.6° | 178.4° |
| C37 | C38 | C44 | H381 | 119.7° | 119.9° |
| C38 | C37 | N05 | C04 | 1.6° | 1.3° |
| C37 | C38 | C44 | C45 | 65.5° | 50.4° |
| C37 | C38 | C44 | H442 | 174.2° | 170.5° |
| C37 | C38 | C44 | H441 | 54.8° | 69.6° |
| C37 | C38 | N40 | H401 | 106.2° | 27.6° |
| C37 | N05 | C01 | C06 | 44.5° | 41.0° |
| C37 | N05 | C01 | C04 | 177.7° | 179.7° |
| C37 | N05 | C01 | C02 | 171.0° | 160.6° |
| N05 | C37 | C38 | C44 | 123.4° | 171.7° |
| C37 | N05 | C04 | C03 | 157.2° | 161.8° |
| C37 | N05 | C01 | H011 | 67.8° | 80.0° |
| C37 | N05 | C04 | H041 | 38.8° | 42.2° |
| C37 | N05 | C04 | H042 | 84.4° | 78.6° |
| N05 | C37 | C38 | H381 | 3.8° | 68.4° |
| O09 | C10 | N11 | C12 | 179.8° | 179.9° |
| C10 | O09 | C03 | C02 | 87.9° | 151.1° |
| C10 | O09 | C03 | C04 | 163.2° | 92.1° |
| C10 | O09 | C03 | H031 | 41.1° | 29.4° |
| N11 | C10 | O09 | C03 | 4.3° | 0.0° |
| C10 | N11 | C12 | C16 | 179.7° | 179.9° |
| C18 | C17 | C16 | C12 | 1.1° | 0.0° |
| C18 | C17 | C16 | O20 | 178.4° | 179.9° |
| C18 | C17 | O20 | C21 | 175.3° | 0.1° |
| C18 | C17 | C16 | H161 | 178.9° | 180.0° |
| C17 | C18 | C19 | H191 | 179.7° | 179.9° |
| N25 | S27 | O28 | C30 | 111.4° | 111.7° |
| N25 | S27 | C30 | C32 | 93.9° | 111.4° |
| N25 | S27 | C30 | C31 | 161.3° | 180.0° |
| N25 | S27 | C30 | C33 | 57.1° | 34.4° |
| C06 | C01 | N05 | C02 | 126.6° | 119.5° |
| C06 | C01 | N05 | H011 | 112.3° | 121.0° |
| C06 | C01 | C02 | H011 | 134.9° | 121.6° |
| C06 | C01 | N05 | C04 | 133.2° | 138.7° |
| C06 | C01 | C02 | C03 | 142.6° | 131.6° |
| C06 | C01 | C02 | H021 | 23.9° | 12.5° |
| C06 | C01 | C02 | H022 | 98.6° | 109.2° |
| C01 | C06 | N08 | H081 | 8.8° | 7.7° |
| O07 | C06 | C01 | N05 | 50.2° | 52.4° |
| O07 | C06 | C01 | C02 | 61.6° | 65.6° |
| O07 | C06 | C01 | H011 | 161.7° | 173.1° |
| O07 | C06 | N08 | H081 | 172.2° | 172.3° |
| N05 | C01 | C02 | H011 | 117.2° | 119.4° |
| N05 | C01 | C02 | C03 | 34.7° | 12.7° |
| C01 | N05 | C04 | C03 | 25.2° | 17.9° |
| N05 | C01 | C02 | H021 | 84.1° | 106.4° |
| N05 | C01 | C02 | H022 | 153.5° | 131.8° |
| C01 | N05 | C04 | H041 | 143.6° | 137.5° |
| C01 | N05 | C04 | H042 | 93.2° | 101.6° |
| C01 | C02 | C03 | O09 | 60.2° | 117.3° |
| C02 | C01 | N05 | C04 | 6.6° | 19.2° |
| C01 | C02 | C03 | H021 | 118.8° | 119.2° |
| C01 | C02 | C03 | H022 | 118.8° | 119.1° |
| C01 | C02 | C03 | C04 | 51.8° | 1.9° |
| C01 | C02 | H021 | H022 | 123.5° | 121.8° |
| C01 | C02 | C03 | H031 | 169.2° | 121.1° |
| O09 | C03 | C04 | N05 | 73.5° | 128.8° |
| O09 | C03 | C02 | C04 | 112.1° | 119.2° |
| O09 | C03 | C02 | H031 | 130.6° | 121.6° |
| O09 | C03 | C04 | H031 | 124.1° | 121.5° |
| O09 | C03 | C02 | H021 | 179.0° | 123.6° |
| O09 | C03 | C02 | H022 | 58.5° | 1.9° |
| O09 | C03 | C04 | H041 | 44.9° | 111.6° |
| O09 | C03 | C04 | H042 | 168.1° | 9.2° |
| C47 | C46 | C55 | H461 | 120.3° | 120.0° |
| C47 | C46 | C55 | H462 | 120.3° | 119.9° |
| C47 | C46 | C55 | C45 | 64.2° | 74.5° |
| C46 | C47 | C36 | H361 | 48.7° | 5.2° |
| C47 | C46 | H461 | H462 | 119.3° | 120.0° |
| C46 | C47 | H472 | H471 | 120.0° | 119.8° |
| C47 | C46 | C55 | H551 | 56.0° | 165.6° |
| C47 | C46 | C55 | H552 | 175.5° | 45.6° |
| C38 | C44 | C45 | H442 | 120.3° | 120.1° |
| C38 | C44 | C45 | H441 | 120.3° | 120.0° |
| C38 | C44 | C45 | C55 | 171.1° | 144.2° |
| C38 | C44 | H442 | H441 | 119.0° | 119.9° |
| C38 | C44 | C45 | H452 | 51.4° | 24.2° |
| C38 | C44 | C45 | H451 | 69.1° | 95.7° |
| C44 | C38 | N40 | H401 | 10.2° | 92.5° |
| N05 | C04 | C03 | C02 | 45.2° | 9.5° |
| N05 | C04 | C03 | H041 | 118.4° | 119.6° |
| N05 | C04 | C03 | H042 | 118.4° | 119.6° |
| C04 | N05 | C01 | H011 | 114.5° | 100.3° |
| N05 | C04 | C03 | H031 | 162.4° | 109.7° |
| N05 | C04 | H041 | H042 | 124.5° | 120.8° |
| N11 | C12 | C16 | C17 | 178.6° | 179.9° |
| N11 | C12 | C16 | H161 | 1.5° | 0.1° |
| C12 | C16 | C17 | H161 | 180.0° | 180.0° |
| C12 | C16 | C17 | O20 | 179.5° | 179.9° |
| O28 | S27 | C30 | C32 | 149.3° | 0.3° |
| O28 | S27 | C30 | C31 | 81.9° | 68.4° |
| O28 | S27 | C30 | C33 | 59.7° | 146.0° |
| O28 | S27 | N25 | H251 | 119.7° | 128.9° |
| S27 | C30 | C32 | C31 | 104.2° | 107.5° |
| S27 | C30 | C32 | C33 | 151.4° | 145.0° |
| S27 | C30 | C31 | C33 | 143.4° | 145.0° |
| S27 | C30 | C31 | H311 | 2.6° | 145.0° |
| S27 | C30 | C31 | H312 | 143.8° | 0.0° |
| S27 | C30 | C32 | H321 | 5.2° | 0.0° |
| S27 | C30 | C32 | H322 | 146.5° | 145.0° |
| S27 | C30 | C33 | H331 | 180.0° | 154.4° |
| S27 | C30 | C33 | H332 | 60.0° | 34.4° |
| S27 | C30 | C33 | H333 | 60.0° | 85.7° |
| C30 | S27 | N25 | H251 | 7.2° | 115.0° |
| C44 | C45 | C55 | C46 | 102.9° | 167.0° |
| C44 | C45 | C55 | H452 | 119.8° | 120.0° |
| C44 | C45 | C55 | H451 | 119.7° | 120.0° |
| C45 | C44 | C38 | H381 | 54.2° | 69.5° |
| C45 | C44 | H442 | H441 | 119.0° | 119.9° |
| C44 | C45 | H452 | H451 | 120.7° | 119.9° |
| C44 | C45 | C55 | H551 | 17.4° | 73.1° |
| C44 | C45 | C55 | H552 | 136.8° | 47.0° |
| C02 | C03 | C04 | H031 | 117.2° | 119.2° |
| C03 | C02 | C01 | H011 | 82.5° | 106.8° |
| C03 | C02 | H021 | H022 | 123.5° | 121.7° |
| C02 | C03 | C04 | H041 | 163.6° | 129.1° |
| C02 | C03 | C04 | H042 | 73.2° | 110.0° |
| C16 | C17 | O20 | C21 | 3.2° | 180.0° |
| C16 | C17 | C18 | H181 | 179.2° | 179.9° |
| C17 | O20 | C21 | H211 | 180.0° | 180.0° |
| C17 | O20 | C21 | H212 | 60.0° | 60.0° |
| C17 | O20 | C21 | H213 | 60.0° | 60.1° |
| O20 | C17 | C16 | H161 | 0.5° | 0.1° |
| O20 | C17 | C18 | H181 | 0.8° | 0.0° |
| C04 | C03 | C02 | H021 | 67.0° | 117.2° |
| C04 | C03 | C02 | H022 | 170.6° | 121.1° |
| C03 | C04 | H041 | H042 | 124.5° | 120.8° |
| C30 | C32 | C31 | H321 | 109.3° | 107.5° |
| C30 | C32 | C31 | H322 | 109.3° | 107.5° |
| C32 | C30 | C31 | C33 | 109.8° | 107.5° |
| C30 | C32 | C31 | H311 | 109.4° | 107.5° |
| C30 | C32 | C31 | H312 | 109.4° | 107.5° |
| C30 | C32 | H321 | H322 | 145.0° | 145.7° |
| C32 | C30 | C33 | H331 | 29.9° | 8.6° |
| C32 | C30 | C33 | H332 | 90.1° | 111.3° |
| C32 | C30 | C33 | H333 | 149.9° | 128.6° |
| C32 | C31 | H311 | H312 | 144.8° | 145.8° |
| C31 | C32 | H321 | H322 | 145.0° | 145.7° |
| C46 | C55 | C45 | H551 | 120.3° | 120.0° |
| C46 | C55 | C45 | H552 | 120.3° | 120.0° |
| C46 | C55 | C45 | H452 | 16.9° | 47.0° |
| C46 | C55 | C45 | H451 | 137.4° | 73.0° |
| C55 | C46 | H461 | H462 | 119.2° | 120.0° |
| C55 | C46 | C47 | H472 | 68.1° | 45.5° |
| C55 | C46 | C47 | H471 | 51.9° | 74.4° |
| C46 | C55 | H551 | H552 | 119.2° | 119.9° |
| C30 | C31 | H311 | H312 | 144.9° | 145.6° |
| C31 | C30 | C33 | H331 | 38.9° | 60.0° |
| C31 | C30 | C33 | H332 | 158.9° | 180.0° |
| C31 | C30 | C33 | H333 | 81.1° | 59.9° |
| C33 | C30 | C31 | H311 | 140.8° | 0.0° |
| C33 | C30 | C31 | H312 | 0.4° | 144.9° |
| C33 | C30 | C32 | H321 | 146.2° | 145.0° |
| C33 | C30 | C32 | H322 | 4.9° | 0.0° |
| C30 | C33 | H331 | H332 | 120.0° | 120.0° |
| C30 | C33 | H331 | H333 | 120.0° | 120.0° |
| C30 | C33 | H332 | H333 | 120.0° | 120.1° |
| O20 | C21 | H211 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H213 | 120.0° | 120.0° |
| O20 | C21 | H212 | H213 | 120.0° | 120.1° |
| C55 | C45 | C44 | H442 | 68.5° | 95.7° |
| C55 | C45 | C44 | H441 | 50.8° | 24.2° |
| C55 | C45 | H452 | H451 | 120.7° | 120.0° |
| C45 | C55 | C46 | H461 | 175.5° | 165.5° |
| C45 | C55 | C46 | H462 | 56.0° | 45.5° |
| C45 | C55 | H551 | H552 | 119.2° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H241 | C24 | C34 | H341 | 146.6° | 138.3° |
| H241 | C24 | C35 | H351 | 147.2° | 0.3° |
| H241 | C24 | C35 | H352 | 7.0° | 145.3° |
| H011 | C01 | C02 | H021 | 158.8° | 134.1° |
| H011 | C01 | C02 | H022 | 36.3° | 12.4° |
| H021 | C02 | C03 | H031 | 50.4° | 1.9° |
| H022 | C02 | C03 | H031 | 72.1° | 119.8° |
| H031 | C03 | C04 | H041 | 79.2° | 9.9° |
| H031 | C03 | C04 | H042 | 44.0° | 130.7° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| H311 | C31 | C32 | H321 | 0.1° | 145.1° |
| H311 | C31 | C32 | H322 | 141.2° | 0.0° |
| H312 | C31 | C32 | H321 | 141.3° | 0.0° |
| H312 | C31 | C32 | H322 | 0.0° | 145.1° |
| H331 | C33 | H332 | H333 | 120.0° | 120.0° |
| H341 | C34 | C36 | H361 | 5.7° | 0.1° |
| H361 | C36 | C47 | H472 | 168.7° | 125.3° |
| H361 | C36 | C47 | H471 | 71.3° | 114.8° |
| H381 | C38 | C44 | H442 | 66.1° | 50.6° |
| H381 | C38 | C44 | H441 | 174.5° | 170.4° |
| H381 | C38 | N40 | H401 | 131.3° | 147.5° |
| H442 | C44 | C45 | H452 | 171.7° | 144.3° |
| H442 | C44 | C45 | H451 | 51.2° | 24.4° |
| H441 | C44 | C45 | H452 | 68.9° | 95.8° |
| H441 | C44 | C45 | H451 | 170.5° | 144.2° |
| H452 | C45 | C55 | H551 | 137.1° | 167.0° |
| H452 | C45 | C55 | H552 | 103.4° | 73.0° |
| H451 | C45 | C55 | H551 | 102.4° | 47.0° |
| H451 | C45 | C55 | H552 | 17.1° | 167.0° |
| H461 | C46 | C47 | H472 | 171.7° | 165.5° |
| H461 | C46 | C47 | H471 | 68.3° | 45.6° |
| H461 | C46 | C55 | H551 | 64.2° | 45.6° |
| H461 | C46 | C55 | H552 | 55.2° | 74.4° |
| H462 | C46 | C47 | H472 | 52.2° | 74.5° |
| H462 | C46 | C47 | H471 | 172.1° | 165.7° |
| H462 | C46 | C55 | H551 | 176.3° | 74.5° |
| H462 | C46 | C55 | H552 | 64.2° | 165.5° |
| H481 | C48 | C49 | H491 | 56.6° | 175.4° |
| H481 | C48 | C49 | H492 | 176.6° | 55.4° |
| H481 | C48 | C49 | H493 | 63.3° | 64.6° |
| H491 | C49 | H492 | H493 | 120.0° | 120.0° |
| H542 | C54 | H541 | H543 | 120.0° | 119.9° |
