XUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N40 | C36 | doub | 1.28Å | 1.42Å | Aromatic |
| N40 | C39 | sing | 1.35Å | 1.57Å | Aromatic |
| C36 | S37 | sing | 1.71Å | 1.56Å | Aromatic |
| C39 | C01 | doub | 1.41Å | 1.54Å | Aromatic |
| C39 | C38 | sing | 1.40Å | 1.45Å | Aromatic |
| C01 | C02 | sing | 1.36Å | 1.51Å | Aromatic |
| S37 | C38 | sing | 1.76Å | 1.53Å | Aromatic |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| C38 | C04 | doub | 1.39Å | 1.52Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.51Å | Aromatic |
| O12 | C11 | sing | 1.43Å | 1.40Å | |
| C09 | C33 | sing | 1.53Å | 1.53Å | |
| C09 | N08 | sing | 1.46Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | N08 | sing | 1.47Å | 1.45Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.38Å | 1.49Å | Aromatic |
| C03 | S05 | sing | 1.76Å | 1.78Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| N08 | S05 | sing | 1.66Å | 1.70Å | |
| S05 | O07 | doub | 1.42Å | 1.47Å | |
| S05 | O06 | doub | 1.42Å | 1.45Å | |
| C13 | C26 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| N14 | C15 | sing | 1.35Å | 1.41Å | |
| C27 | C32 | doub | 1.38Å | 1.52Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | O17 | sing | 1.35Å | 1.40Å | |
| C15 | O16 | doub | 1.22Å | 1.21Å | |
| O17 | C18 | sing | 1.45Å | 1.48Å | |
| C32 | C31 | sing | 1.38Å | 1.52Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.52Å | Aromatic |
| O20 | C19 | sing | 1.44Å | 1.54Å | |
| O20 | C22 | sing | 1.44Å | 1.52Å | |
| C19 | C18 | sing | 1.55Å | 1.25Å | |
| C24 | O25 | sing | 1.44Å | 1.31Å | |
| C24 | C23 | sing | 1.55Å | 1.51Å | |
| C18 | C21 | sing | 1.55Å | 1.62Å | |
| O25 | C22 | sing | 1.44Å | 1.64Å | |
| C31 | C30 | doub | 1.38Å | 1.52Å | Aromatic |
| C22 | C21 | sing | 1.55Å | 1.25Å | |
| C29 | C30 | sing | 1.38Å | 1.52Å | Aromatic |
| C23 | C21 | sing | 1.55Å | 1.58Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | N40 | C39 | 108.8° | 117.8° |
| N40 | C36 | S37 | 109.4° | 111.5° |
| N40 | C36 | H361 | 125.3° | 124.2° |
| N40 | C39 | C01 | 131.3° | 129.7° |
| N40 | C39 | C38 | 106.6° | 111.8° |
| C36 | S37 | C38 | 104.5° | 90.8° |
| S37 | C36 | H361 | 125.3° | 124.2° |
| C01 | C39 | C38 | 122.1° | 118.5° |
| C39 | C01 | C02 | 119.8° | 120.4° |
| C39 | C01 | H011 | 120.1° | 119.8° |
| C39 | C38 | S37 | 110.6° | 108.0° |
| C39 | C38 | C04 | 118.6° | 120.3° |
| C01 | C02 | C03 | 117.2° | 120.8° |
| C02 | C01 | H011 | 120.1° | 119.8° |
| C01 | C02 | H021 | 121.4° | 119.6° |
| S37 | C38 | C04 | 130.8° | 131.7° |
| C34 | C33 | C09 | 109.3° | 109.5° |
| C34 | C33 | C35 | 108.1° | 109.5° |
| C34 | C33 | H331 | 109.6° | 109.5° |
| C33 | C34 | H343 | 109.5° | 109.5° |
| C33 | C34 | H341 | 109.5° | 109.4° |
| C33 | C34 | H342 | 109.5° | 109.5° |
| C38 | C04 | C03 | 120.3° | 119.9° |
| C38 | C04 | H041 | 119.8° | 120.0° |
| C02 | C03 | C04 | 122.0° | 120.1° |
| C02 | C03 | S05 | 121.0° | 119.9° |
| C03 | C02 | H021 | 121.4° | 119.7° |
| O12 | C11 | C10 | 109.1° | 109.5° |
| O12 | C11 | C13 | 110.2° | 109.5° |
| O12 | C11 | H111 | 110.1° | 109.5° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C33 | C09 | N08 | 111.7° | 109.5° |
| C09 | C33 | C35 | 110.7° | 109.5° |
| C33 | C09 | H092 | 108.9° | 109.5° |
| C33 | C09 | H091 | 108.9° | 109.5° |
| C09 | C33 | H331 | 109.6° | 109.5° |
| C09 | N08 | C10 | 119.8° | 120.0° |
| C09 | N08 | S05 | 116.0° | 120.0° |
| N08 | C09 | H092 | 108.9° | 109.5° |
| N08 | C09 | H091 | 108.9° | 109.5° |
| C11 | C10 | N08 | 109.3° | 109.5° |
| C10 | C11 | C13 | 110.7° | 109.5° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C10 | C11 | H111 | 108.4° | 109.5° |
| C10 | N08 | S05 | 113.9° | 120.0° |
| N08 | C10 | H102 | 109.5° | 109.5° |
| N08 | C10 | H101 | 109.5° | 109.4° |
| C35 | C33 | H331 | 109.6° | 109.5° |
| C33 | C35 | H352 | 109.5° | 109.5° |
| C33 | C35 | H351 | 109.5° | 109.5° |
| C33 | C35 | H353 | 109.5° | 109.5° |
| C04 | C03 | S05 | 117.0° | 120.0° |
| C03 | C04 | H041 | 119.8° | 120.0° |
| C03 | S05 | N08 | 102.7° | 107.2° |
| C03 | S05 | O07 | 109.7° | 106.4° |
| C03 | S05 | O06 | 112.4° | 106.4° |
| C11 | C13 | C26 | 113.0° | 109.5° |
| C11 | C13 | N14 | 106.9° | 109.4° |
| C11 | C13 | H131 | 109.5° | 109.5° |
| C13 | C11 | H111 | 108.4° | 109.5° |
| N08 | S05 | O07 | 110.4° | 106.4° |
| N08 | S05 | O06 | 112.9° | 106.4° |
| O07 | S05 | O06 | 108.7° | 123.2° |
| C26 | C13 | N14 | 107.8° | 109.5° |
| C13 | C26 | C27 | 108.4° | 109.4° |
| C26 | C13 | H131 | 109.4° | 109.5° |
| C13 | C26 | H262 | 109.7° | 109.5° |
| C13 | C26 | H261 | 109.7° | 109.5° |
| C13 | N14 | C15 | 125.1° | 120.0° |
| N14 | C13 | H131 | 110.3° | 109.4° |
| C13 | N14 | H141 | 117.4° | 120.0° |
| C26 | C27 | C32 | 119.9° | 120.0° |
| C26 | C27 | C28 | 121.2° | 120.0° |
| C27 | C26 | H262 | 109.7° | 109.5° |
| C27 | C26 | H261 | 109.7° | 109.4° |
| N14 | C15 | O17 | 114.3° | 120.0° |
| N14 | C15 | O16 | 122.1° | 120.0° |
| C15 | N14 | H141 | 117.4° | 120.0° |
| C32 | C27 | C28 | 118.9° | 120.0° |
| C27 | C32 | C31 | 120.7° | 120.0° |
| C27 | C32 | H321 | 119.6° | 120.1° |
| C27 | C28 | C29 | 120.2° | 120.0° |
| C27 | C28 | H281 | 119.9° | 120.0° |
| O17 | C15 | O16 | 123.6° | 120.0° |
| C15 | O17 | C18 | 120.7° | 117.0° |
| O17 | C18 | C19 | 106.9° | 111.0° |
| O17 | C18 | C21 | 110.5° | 110.8° |
| O17 | C18 | H181 | 110.6° | 110.8° |
| C32 | C31 | C30 | 120.3° | 120.0° |
| C32 | C31 | H311 | 119.9° | 120.0° |
| C31 | C32 | H321 | 119.6° | 120.0° |
| C28 | C29 | C30 | 120.7° | 120.0° |
| C29 | C28 | H281 | 119.9° | 120.0° |
| C28 | C29 | H291 | 119.7° | 119.9° |
| C19 | O20 | C22 | 104.1° | 107.1° |
| O20 | C19 | C18 | 102.3° | 103.7° |
| O20 | C19 | H191 | 111.2° | 110.9° |
| O20 | C19 | H192 | 111.2° | 110.2° |
| O20 | C22 | O25 | 109.4° | 109.3° |
| O20 | C22 | C21 | 106.9° | 106.8° |
| O20 | C22 | H221 | 109.6° | 111.1° |
| C19 | C18 | C21 | 105.3° | 102.3° |
| C19 | C18 | H181 | 114.7° | 110.8° |
| C18 | C19 | H191 | 111.2° | 110.6° |
| C18 | C19 | H192 | 111.3° | 110.6° |
| O25 | C24 | C23 | 104.9° | 103.7° |
| C24 | O25 | C22 | 106.4° | 107.4° |
| O25 | C24 | H241 | 110.6° | 110.6° |
| O25 | C24 | H242 | 110.6° | 110.7° |
| C24 | C23 | C21 | 103.3° | 102.2° |
| C23 | C24 | H241 | 110.6° | 111.1° |
| C23 | C24 | H242 | 110.6° | 109.9° |
| C24 | C23 | H232 | 111.0° | 110.9° |
| C24 | C23 | H231 | 111.0° | 110.9° |
| C18 | C21 | C22 | 106.8° | 104.2° |
| C18 | C21 | C23 | 112.0° | 109.3° |
| C18 | C21 | H211 | 108.7° | 112.8° |
| C21 | C18 | H181 | 108.8° | 110.8° |
| O25 | C22 | C21 | 108.9° | 107.0° |
| O25 | C22 | H221 | 108.1° | 111.2° |
| C31 | C30 | C29 | 119.1° | 120.0° |
| C31 | C30 | H301 | 120.4° | 120.0° |
| C30 | C31 | H311 | 119.8° | 120.0° |
| C22 | C21 | C23 | 105.9° | 104.1° |
| C22 | C21 | H211 | 114.4° | 113.0° |
| C21 | C22 | H221 | 113.9° | 111.2° |
| C30 | C29 | H291 | 119.7° | 120.1° |
| C29 | C30 | H301 | 120.5° | 120.0° |
| C23 | C21 | H211 | 109.1° | 112.8° |
| C21 | C23 | H232 | 111.0° | 110.5° |
| C21 | C23 | H231 | 111.0° | 111.2° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 110.7° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 110.6° |
| H232 | C23 | H231 | 109.5° | 110.9° |
| H343 | C34 | H341 | 109.5° | 109.5° |
| H343 | C34 | H342 | 109.4° | 109.4° |
| H341 | C34 | H342 | 109.4° | 109.5° |
| H352 | C35 | H351 | 109.4° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N40 | C36 | S37 | H361 | 180.0° | 179.6° |
| C36 | N40 | C39 | C01 | 179.6° | 180.0° |
| C36 | N40 | C39 | C38 | 0.1° | 0.4° |
| N40 | C36 | S37 | C38 | 1.0° | 0.4° |
| C39 | N40 | C36 | S37 | 0.6° | 0.5° |
| N40 | C39 | C01 | C38 | 179.5° | 179.5° |
| N40 | C39 | C01 | C02 | 179.9° | 179.9° |
| N40 | C39 | C38 | S37 | 0.7° | 0.1° |
| N40 | C39 | C38 | C04 | 179.5° | 179.9° |
| N40 | C39 | C01 | H011 | 0.1° | 0.2° |
| C39 | N40 | C36 | H361 | 179.4° | 179.8° |
| C36 | S37 | C38 | C39 | 1.0° | 0.2° |
| C36 | S37 | C38 | C04 | 179.7° | 179.6° |
| C39 | C01 | C02 | H011 | 180.0° | 179.7° |
| C01 | C39 | C38 | S37 | 179.7° | 179.7° |
| C01 | C39 | C38 | C04 | 0.8° | 0.5° |
| C39 | C01 | C02 | C03 | 0.2° | 0.3° |
| C39 | C01 | C02 | H021 | 179.8° | 179.8° |
| C38 | C39 | C01 | C02 | 0.4° | 0.5° |
| C39 | C38 | S37 | C04 | 178.7° | 179.7° |
| C39 | C38 | C04 | C03 | 1.1° | 0.3° |
| C38 | C39 | C01 | H011 | 179.6° | 179.8° |
| C39 | C38 | C04 | H041 | 178.9° | 179.8° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | S05 | 178.6° | 180.0° |
| S37 | C38 | C04 | C03 | 179.7° | 180.0° |
| S37 | C38 | C04 | H041 | 0.3° | 0.1° |
| C38 | S37 | C36 | H361 | 179.0° | 180.0° |
| C34 | C33 | C09 | C35 | 118.9° | 120.0° |
| C34 | C33 | C09 | H331 | 120.1° | 120.0° |
| C34 | C33 | C09 | N08 | 173.1° | 176.2° |
| C34 | C33 | C35 | H331 | 119.3° | 120.0° |
| C34 | C33 | C09 | H092 | 52.7° | 63.8° |
| C34 | C33 | C09 | H091 | 66.6° | 56.1° |
| C33 | C34 | H343 | H341 | 120.0° | 120.0° |
| C33 | C34 | H343 | H342 | 120.0° | 120.0° |
| C33 | C34 | H341 | H342 | 120.0° | 120.0° |
| C34 | C33 | C35 | H352 | 180.0° | 172.5° |
| C34 | C33 | C35 | H351 | 60.0° | 52.5° |
| C34 | C33 | C35 | H353 | 60.0° | 67.5° |
| C38 | C04 | C03 | C02 | 1.0° | 0.0° |
| C38 | C04 | C03 | H041 | 180.0° | 179.9° |
| C38 | C04 | C03 | S05 | 179.1° | 180.0° |
| C02 | C03 | C04 | S05 | 178.1° | 180.0° |
| C02 | C03 | S05 | N08 | 86.0° | 83.3° |
| C02 | C03 | S05 | O07 | 31.4° | 30.3° |
| C02 | C03 | S05 | O06 | 152.4° | 163.2° |
| C03 | C02 | C01 | H011 | 179.8° | 180.0° |
| C02 | C03 | C04 | H041 | 179.0° | 180.0° |
| O12 | C11 | C10 | C13 | 121.4° | 120.0° |
| O12 | C11 | C10 | H111 | 119.9° | 120.0° |
| O12 | C11 | C10 | N08 | 165.7° | 65.9° |
| O12 | C11 | C13 | H111 | 120.5° | 120.0° |
| O12 | C11 | C13 | C26 | 49.9° | 55.0° |
| O12 | C11 | C13 | N14 | 68.5° | 65.0° |
| O12 | C11 | C10 | H102 | 74.3° | 174.1° |
| O12 | C11 | C10 | H101 | 45.7° | 54.0° |
| O12 | C11 | C13 | H131 | 172.0° | 175.0° |
| C33 | C09 | N08 | H092 | 120.3° | 120.0° |
| C33 | C09 | N08 | H091 | 120.3° | 120.0° |
| C33 | C09 | N08 | C10 | 78.6° | 86.6° |
| C09 | C33 | C35 | H331 | 121.0° | 120.0° |
| C33 | C09 | N08 | S05 | 138.4° | 93.3° |
| C33 | C09 | H092 | H091 | 119.0° | 120.0° |
| C09 | C33 | C34 | H343 | 180.0° | 60.0° |
| C09 | C33 | C34 | H341 | 60.0° | 180.0° |
| C09 | C33 | C34 | H342 | 60.0° | 60.0° |
| C09 | C33 | C35 | H352 | 60.3° | 67.4° |
| C09 | C33 | C35 | H351 | 59.7° | 172.6° |
| C09 | C33 | C35 | H353 | 179.7° | 52.6° |
| C09 | N08 | C10 | C11 | 101.8° | 79.3° |
| C09 | N08 | C10 | S05 | 143.7° | 180.0° |
| N08 | C09 | C33 | C35 | 68.0° | 63.8° |
| C09 | N08 | S05 | C03 | 60.1° | 83.6° |
| C09 | N08 | S05 | O07 | 176.9° | 30.0° |
| C09 | N08 | S05 | O06 | 61.2° | 162.9° |
| C09 | N08 | C10 | H102 | 138.2° | 40.7° |
| C09 | N08 | C10 | H101 | 18.1° | 160.7° |
| N08 | C09 | H092 | H091 | 119.0° | 120.0° |
| N08 | C09 | C33 | H331 | 53.0° | 56.1° |
| C11 | C10 | N08 | H102 | 120.0° | 120.0° |
| C11 | C10 | N08 | H101 | 120.0° | 120.0° |
| C10 | C11 | C13 | H111 | 118.7° | 120.0° |
| C11 | C10 | N08 | S05 | 114.5° | 100.7° |
| C10 | C11 | C13 | C26 | 70.8° | 65.1° |
| C10 | C11 | C13 | N14 | 170.8° | 175.0° |
| C11 | C10 | H102 | H101 | 120.1° | 120.0° |
| C10 | C11 | C13 | H131 | 51.3° | 55.0° |
| C10 | C11 | O12 | H121 | 180.0° | 65.3° |
| C10 | N08 | S05 | C03 | 85.1° | 96.4° |
| N08 | C10 | C11 | C13 | 72.9° | 174.1° |
| C10 | N08 | S05 | O07 | 31.8° | 150.0° |
| C10 | N08 | S05 | O06 | 153.6° | 17.1° |
| N08 | C10 | H102 | H101 | 120.1° | 120.0° |
| C10 | N08 | C09 | H092 | 41.7° | 33.4° |
| C10 | N08 | C09 | H091 | 161.0° | 153.3° |
| N08 | C10 | C11 | H111 | 45.8° | 54.1° |
| C35 | C33 | C09 | H092 | 171.7° | 56.2° |
| C35 | C33 | C09 | H091 | 52.3° | 176.1° |
| C35 | C33 | C34 | H343 | 59.5° | 60.0° |
| C35 | C33 | C34 | H341 | 60.6° | 60.0° |
| C35 | C33 | C34 | H342 | 179.4° | 180.0° |
| C33 | C35 | H352 | H351 | 120.0° | 120.0° |
| C33 | C35 | H352 | H353 | 120.0° | 120.0° |
| C33 | C35 | H351 | H353 | 120.0° | 120.0° |
| C04 | C03 | S05 | N08 | 92.2° | 96.7° |
| C04 | C03 | S05 | O07 | 150.4° | 149.8° |
| C04 | C03 | S05 | O06 | 29.5° | 16.8° |
| C04 | C03 | C02 | H021 | 179.5° | 179.9° |
| C03 | S05 | N08 | O07 | 116.9° | 113.6° |
| C03 | S05 | N08 | O06 | 121.3° | 113.5° |
| C03 | S05 | O07 | O06 | 123.2° | 123.0° |
| S05 | C03 | C02 | H021 | 1.4° | 0.1° |
| S05 | C03 | C04 | H041 | 0.9° | 0.1° |
| C11 | C13 | C26 | N14 | 117.9° | 120.0° |
| C11 | C13 | C26 | H131 | 122.2° | 120.0° |
| C11 | C13 | N14 | H131 | 118.9° | 120.0° |
| C11 | C13 | C26 | C27 | 175.4° | 175.0° |
| C11 | C13 | N14 | C15 | 109.5° | 155.1° |
| C13 | C11 | C10 | H102 | 47.1° | 54.1° |
| C13 | C11 | C10 | H101 | 167.1° | 66.0° |
| C11 | C13 | C26 | H262 | 55.5° | 65.0° |
| C11 | C13 | C26 | H261 | 64.8° | 55.1° |
| C11 | C13 | N14 | H141 | 70.5° | 25.0° |
| C13 | C11 | O12 | H121 | 58.3° | 54.7° |
| N08 | S05 | O07 | O06 | 124.3° | 122.9° |
| S05 | N08 | C10 | H102 | 5.5° | 139.3° |
| S05 | N08 | C10 | H101 | 125.6° | 19.3° |
| S05 | N08 | C09 | H092 | 101.3° | 146.6° |
| S05 | N08 | C09 | H091 | 18.1° | 26.7° |
| C26 | C13 | N14 | H131 | 119.4° | 120.1° |
| C13 | C26 | C27 | H262 | 119.9° | 120.0° |
| C13 | C26 | C27 | H261 | 119.8° | 119.9° |
| C26 | C13 | N14 | C15 | 128.8° | 85.0° |
| C13 | C26 | C27 | C32 | 106.2° | 90.1° |
| C13 | C26 | C27 | C28 | 74.0° | 90.0° |
| C13 | C26 | H262 | H261 | 120.5° | 120.0° |
| C26 | C13 | C11 | H111 | 170.5° | 175.0° |
| C26 | C13 | N14 | H141 | 51.2° | 94.9° |
| N14 | C13 | C26 | C27 | 57.5° | 65.1° |
| C13 | N14 | C15 | H141 | 180.0° | 179.9° |
| C13 | N14 | C15 | O17 | 176.3° | 180.0° |
| C13 | N14 | C15 | O16 | 2.2° | 0.1° |
| N14 | C13 | C26 | H262 | 62.4° | 55.0° |
| N14 | C13 | C26 | H261 | 177.3° | 175.0° |
| N14 | C13 | C11 | H111 | 52.0° | 55.0° |
| C26 | C27 | C32 | C28 | 179.8° | 180.0° |
| C26 | C27 | C32 | C31 | 179.7° | 179.5° |
| C26 | C27 | C28 | C29 | 179.9° | 180.0° |
| C27 | C26 | C13 | H131 | 62.5° | 54.9° |
| C27 | C26 | H262 | H261 | 120.5° | 120.0° |
| C26 | C27 | C28 | H281 | 0.1° | 0.2° |
| C26 | C27 | C32 | H321 | 0.3° | 0.0° |
| N14 | C15 | O17 | O16 | 178.5° | 179.9° |
| N14 | C15 | O17 | C18 | 166.6° | 180.0° |
| C15 | N14 | C13 | H131 | 9.4° | 35.1° |
| C27 | C32 | C31 | H321 | 180.0° | 179.5° |
| C32 | C27 | C28 | C29 | 0.3° | 0.0° |
| C27 | C32 | C31 | C30 | 0.5° | 0.8° |
| C32 | C27 | C26 | H262 | 13.7° | 29.9° |
| C32 | C27 | C26 | H261 | 134.0° | 150.0° |
| C32 | C27 | C28 | H281 | 179.7° | 179.7° |
| C27 | C32 | C31 | H311 | 179.5° | 179.8° |
| C28 | C27 | C32 | C31 | 0.5° | 0.5° |
| C27 | C28 | C29 | H281 | 180.0° | 179.7° |
| C27 | C28 | C29 | C30 | 0.0° | 0.2° |
| C28 | C27 | C26 | H262 | 166.1° | 150.0° |
| C28 | C27 | C26 | H261 | 45.8° | 30.0° |
| C27 | C28 | C29 | H291 | 180.0° | 179.7° |
| C28 | C27 | C32 | H321 | 179.5° | 180.0° |
| C15 | O17 | C18 | C19 | 136.3° | 97.0° |
| C15 | O17 | C18 | C21 | 109.7° | 150.0° |
| C15 | O17 | C18 | H181 | 10.9° | 26.5° |
| O17 | C15 | N14 | H141 | 3.7° | 0.1° |
| O16 | C15 | O17 | C18 | 14.9° | 0.1° |
| O16 | C15 | N14 | H141 | 177.8° | 180.0° |
| O17 | C18 | C19 | O20 | 80.2° | 154.4° |
| O17 | C18 | C19 | C21 | 117.6° | 118.2° |
| O17 | C18 | C19 | H181 | 122.9° | 123.5° |
| O17 | C18 | C21 | H181 | 121.6° | 123.4° |
| O17 | C18 | C21 | C22 | 81.5° | 137.6° |
| O17 | C18 | C21 | C23 | 34.1° | 26.8° |
| O17 | C18 | C21 | H211 | 154.7° | 99.6° |
| O17 | C18 | C19 | H191 | 38.6° | 86.6° |
| O17 | C18 | C19 | H192 | 160.9° | 36.3° |
| C32 | C31 | C30 | H311 | 180.0° | 179.4° |
| C32 | C31 | C30 | C29 | 0.2° | 0.5° |
| C32 | C31 | C30 | H301 | 179.8° | 179.5° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | H291 | 180.0° | 179.9° |
| C28 | C29 | C30 | H301 | 179.9° | 180.0° |
| O20 | C19 | C18 | H191 | 118.8° | 119.0° |
| O20 | C19 | C18 | H192 | 118.9° | 118.1° |
| O20 | C19 | C18 | C21 | 37.3° | 36.2° |
| C19 | O20 | C22 | O25 | 128.5° | 87.7° |
| C19 | O20 | C22 | C21 | 10.7° | 27.8° |
| C19 | O20 | C22 | H221 | 113.2° | 149.3° |
| O20 | C19 | C18 | H181 | 156.9° | 82.1° |
| O20 | C19 | H191 | H192 | 123.3° | 122.6° |
| C22 | O20 | C19 | C18 | 32.4° | 40.4° |
| O20 | C22 | O25 | C24 | 107.1° | 141.1° |
| O20 | C22 | C21 | C18 | 10.2° | 3.8° |
| O20 | C22 | O25 | C21 | 116.6° | 115.3° |
| O20 | C22 | O25 | H221 | 119.2° | 123.0° |
| O20 | C22 | C21 | H221 | 121.2° | 121.4° |
| O20 | C22 | C21 | C23 | 129.7° | 118.3° |
| O20 | C22 | C21 | H211 | 110.0° | 118.9° |
| C22 | O20 | C19 | H191 | 151.3° | 159.2° |
| C22 | O20 | C19 | H192 | 86.4° | 78.0° |
| C19 | C18 | C21 | H181 | 123.3° | 118.2° |
| C19 | C18 | C21 | C22 | 33.6° | 19.2° |
| C19 | C18 | C21 | C23 | 149.1° | 91.6° |
| C19 | C18 | C21 | H211 | 90.3° | 142.0° |
| C18 | C19 | H191 | H192 | 123.4° | 122.9° |
| O25 | C24 | C23 | H241 | 119.3° | 118.9° |
| O25 | C24 | C23 | H242 | 119.3° | 118.3° |
| C24 | O25 | C22 | C21 | 9.5° | 25.7° |
| O25 | C24 | C23 | C21 | 32.9° | 36.9° |
| C24 | O25 | C22 | H221 | 133.7° | 95.9° |
| O25 | C24 | H241 | H242 | 122.2° | 123.0° |
| O25 | C24 | C23 | H232 | 86.1° | 80.9° |
| O25 | C24 | C23 | H231 | 151.9° | 155.5° |
| C24 | C23 | C21 | C18 | 89.1° | 132.0° |
| C23 | C24 | O25 | C22 | 26.1° | 39.5° |
| C24 | C23 | C21 | C22 | 26.9° | 21.1° |
| C24 | C23 | C21 | H232 | 119.0° | 118.0° |
| C24 | C23 | C21 | H231 | 119.0° | 118.3° |
| C24 | C23 | C21 | H211 | 150.5° | 101.7° |
| C23 | C24 | H241 | H242 | 122.1° | 122.4° |
| C24 | C23 | H232 | H231 | 122.9° | 123.6° |
| C18 | C21 | C22 | O25 | 107.9° | 113.2° |
| C18 | C21 | C22 | C23 | 119.5° | 114.5° |
| C18 | C21 | C22 | H211 | 120.2° | 122.7° |
| C18 | C21 | C23 | H211 | 120.4° | 126.3° |
| C18 | C21 | C22 | H221 | 131.4° | 125.2° |
| C21 | C18 | C19 | H191 | 156.2° | 155.2° |
| C21 | C18 | C19 | H192 | 81.5° | 82.0° |
| C18 | C21 | C23 | H232 | 151.9° | 13.9° |
| C18 | C21 | C23 | H231 | 29.9° | 109.7° |
| O25 | C22 | C21 | H221 | 120.7° | 121.6° |
| O25 | C22 | C21 | C23 | 11.6° | 1.3° |
| O25 | C22 | C21 | H211 | 131.9° | 124.1° |
| C22 | O25 | C24 | H241 | 145.4° | 158.7° |
| C22 | O25 | C24 | H242 | 93.1° | 78.2° |
| C31 | C30 | C29 | H301 | 180.0° | 180.0° |
| C31 | C30 | C29 | H291 | 179.9° | 180.0° |
| C30 | C31 | C32 | H321 | 179.5° | 179.7° |
| C22 | C21 | C23 | H211 | 123.6° | 122.8° |
| C22 | C21 | C18 | H181 | 156.9° | 99.0° |
| C22 | C21 | C23 | H232 | 92.1° | 96.9° |
| C22 | C21 | C23 | H231 | 145.9° | 139.5° |
| C30 | C29 | C28 | H281 | 180.0° | 180.0° |
| C29 | C30 | C31 | H311 | 179.8° | 180.0° |
| C23 | C21 | C22 | H221 | 109.1° | 120.3° |
| C21 | C23 | C24 | H241 | 152.2° | 155.7° |
| C21 | C23 | C24 | H242 | 86.4° | 81.4° |
| C23 | C21 | C18 | H181 | 87.5° | 150.2° |
| C21 | C23 | H232 | H231 | 122.8° | 123.8° |
| H102 | C10 | C11 | H111 | 165.8° | 65.9° |
| H101 | C10 | C11 | H111 | 74.1° | 174.1° |
| H131 | C13 | C26 | H262 | 177.7° | 175.0° |
| H131 | C13 | C26 | H261 | 57.4° | 65.0° |
| H131 | C13 | C11 | H111 | 67.4° | 65.0° |
| H131 | C13 | N14 | H141 | 170.6° | 145.0° |
| H211 | C21 | C22 | H221 | 11.2° | 2.5° |
| H211 | C21 | C18 | H181 | 33.1° | 23.8° |
| H211 | C21 | C23 | H232 | 31.5° | 140.3° |
| H211 | C21 | C23 | H231 | 90.4° | 16.6° |
| H241 | C24 | C23 | H232 | 33.1° | 37.9° |
| H241 | C24 | C23 | H231 | 88.8° | 85.6° |
| H242 | C24 | C23 | H232 | 154.6° | 160.8° |
| H242 | C24 | C23 | H231 | 32.6° | 37.2° |
| H281 | C28 | C29 | H291 | 0.0° | 0.0° |
| H011 | C01 | C02 | H021 | 0.2° | 0.1° |
| H092 | C09 | C33 | H331 | 67.3° | 176.2° |
| H091 | C09 | C33 | H331 | 173.3° | 63.9° |
| H111 | C11 | O12 | H121 | 61.2° | 174.7° |
| H181 | C18 | C19 | H191 | 84.3° | 37.0° |
| H181 | C18 | C19 | H192 | 38.0° | 159.8° |
| H291 | C29 | C30 | H301 | 0.1° | 0.1° |
| H301 | C30 | C31 | H311 | 0.1° | 0.1° |
| H311 | C31 | C32 | H321 | 0.5° | 0.3° |
| H331 | C33 | C34 | H343 | 59.9° | 180.0° |
| H331 | C33 | C34 | H341 | 179.9° | 60.0° |
| H331 | C33 | C34 | H342 | 60.1° | 60.0° |
| H331 | C33 | C35 | H352 | 60.7° | 52.5° |
| H331 | C33 | C35 | H351 | 179.3° | 67.5° |
| H331 | C33 | C35 | H353 | 59.3° | 172.5° |
| H343 | C34 | H341 | H342 | 120.0° | 120.0° |
| H352 | C35 | H351 | H353 | 120.0° | 120.0° |
