606
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.51Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C25 | P24 | sing | 1.82Å | 1.82Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| P24 | O34 | doub | 1.48Å | 1.48Å | |
| P24 | C23 | sing | 1.82Å | 1.81Å | |
| P24 | O35 | sing | 1.61Å | 1.47Å | |
| O35 | HO35 | sing | 0.97Å | 0.95Å | |
| C23 | C1 | sing | 1.53Å | 1.55Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C1 | C3 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O14 | doub | 1.21Å | 1.24Å | |
| C2 | O13 | sing | 1.34Å | 1.26Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C3 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N9 | sing | 1.40Å | 1.34Å | |
| N9 | C10 | sing | 1.38Å | 1.35Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | N12 | sing | 1.38Å | 1.34Å | |
| C10 | N11 | doub | 1.30Å | 1.33Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C29 | C28 | C33 | 120.0° | 120.0° |
| C29 | C28 | C27 | 120.4° | 120.0° |
| C30 | C29 | H29 | 120.0° | 120.0° |
| C29 | C30 | C31 | 119.9° | 120.0° |
| C29 | C30 | H30 | 120.1° | 120.0° |
| C31 | C30 | H30 | 120.0° | 120.0° |
| C30 | C31 | C32 | 120.1° | 120.0° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| C32 | C31 | H31 | 120.0° | 120.0° |
| C31 | C32 | C33 | 120.0° | 120.0° |
| C31 | C32 | H32 | 120.0° | 120.0° |
| C33 | C32 | H32 | 120.0° | 120.0° |
| C32 | C33 | C28 | 120.0° | 120.0° |
| C32 | C33 | H33 | 120.0° | 120.0° |
| C28 | C33 | H33 | 120.0° | 120.1° |
| C33 | C28 | C27 | 119.6° | 120.0° |
| C28 | C27 | C26 | 111.3° | 109.5° |
| C28 | C27 | H271 | 108.9° | 109.5° |
| C28 | C27 | H272 | 108.5° | 109.5° |
| C26 | C27 | H271 | 108.9° | 109.5° |
| C26 | C27 | H272 | 108.5° | 109.5° |
| C27 | C26 | C25 | 111.3° | 109.5° |
| C27 | C26 | H261 | 108.8° | 109.5° |
| C27 | C26 | H262 | 108.4° | 109.5° |
| H271 | C27 | H272 | 110.9° | 109.5° |
| C25 | C26 | H261 | 108.8° | 109.5° |
| C25 | C26 | H262 | 108.4° | 109.5° |
| C26 | C25 | P24 | 111.6° | 109.4° |
| C26 | C25 | H251 | 108.8° | 109.4° |
| C26 | C25 | H252 | 108.3° | 109.4° |
| H261 | C26 | H262 | 111.0° | 109.4° |
| P24 | C25 | H251 | 108.8° | 109.5° |
| P24 | C25 | H252 | 108.3° | 109.5° |
| C25 | P24 | O34 | 107.2° | 109.5° |
| C25 | P24 | C23 | 103.6° | 109.4° |
| C25 | P24 | O35 | 107.2° | 109.5° |
| H251 | C25 | H252 | 111.1° | 109.5° |
| O34 | P24 | C23 | 107.7° | 109.5° |
| O34 | P24 | O35 | 118.4° | 109.5° |
| C23 | P24 | O35 | 111.7° | 109.5° |
| P24 | C23 | C1 | 110.1° | 109.5° |
| P24 | C23 | H231 | 109.3° | 109.5° |
| P24 | C23 | H232 | 109.1° | 109.5° |
| P24 | O35 | HO35 | 109.5° | 114.0° |
| C1 | C23 | H231 | 109.2° | 109.4° |
| C1 | C23 | H232 | 109.1° | 109.5° |
| C23 | C1 | C3 | 111.6° | 109.5° |
| C23 | C1 | C2 | 111.4° | 109.5° |
| C23 | C1 | H1 | 106.2° | 109.5° |
| H231 | C23 | H232 | 110.0° | 109.5° |
| C3 | C1 | C2 | 108.0° | 109.5° |
| C3 | C1 | H1 | 109.7° | 109.5° |
| C1 | C3 | C8 | 118.4° | 120.0° |
| C1 | C3 | C4 | 121.7° | 120.0° |
| C2 | C1 | H1 | 109.9° | 109.4° |
| C1 | C2 | O14 | 116.6° | 120.0° |
| C1 | C2 | O13 | 118.1° | 120.0° |
| O14 | C2 | O13 | 125.3° | 120.1° |
| C2 | O13 | HO13 | 109.5° | 116.9° |
| C8 | C3 | C4 | 119.6° | 120.1° |
| C3 | C8 | C7 | 120.3° | 119.9° |
| C3 | C8 | H8 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C8 | C7 | C6 | 120.0° | 119.9° |
| C8 | C7 | N9 | 119.9° | 120.1° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | N9 | 119.9° | 120.1° |
| C7 | N9 | C10 | 123.6° | 120.0° |
| C7 | N9 | HN9 | 118.2° | 120.0° |
| C10 | N9 | HN9 | 118.2° | 120.0° |
| N9 | C10 | N12 | 121.4° | 120.0° |
| N9 | C10 | N11 | 118.8° | 120.0° |
| N12 | C10 | N11 | 119.8° | 120.0° |
| C10 | N12 | H121 | 110.7° | 120.0° |
| C10 | N12 | H122 | 124.7° | 120.0° |
| C10 | N11 | HN11 | 110.6° | 120.0° |
| H121 | N12 | H122 | 124.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | H30 | 179.9° | 179.9° |
| C29 | C28 | C33 | C32 | 0.0° | 0.1° |
| C29 | C28 | C33 | C27 | 179.3° | 179.9° |
| C29 | C28 | C33 | H33 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 76.6° | 90.0° |
| C29 | C28 | C27 | H271 | 43.4° | 150.0° |
| C29 | C28 | C27 | H272 | 164.1° | 30.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.1° | 0.1° |
| C29 | C30 | C31 | H31 | 179.9° | 179.9° |
| C30 | C29 | C28 | C33 | 0.0° | 0.0° |
| C30 | C29 | C28 | C27 | 179.3° | 179.9° |
| H29 | C29 | C30 | C31 | 179.9° | 179.8° |
| H29 | C29 | C30 | H30 | 0.1° | 0.4° |
| H29 | C29 | C28 | C33 | 180.0° | 179.7° |
| H29 | C29 | C28 | C27 | 0.7° | 0.2° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C30 | C31 | C32 | H32 | 180.0° | 180.0° |
| H30 | C30 | C31 | C32 | 179.9° | 180.0° |
| H30 | C30 | C31 | H31 | 0.1° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C28 | 0.0° | 0.0° |
| C31 | C32 | C33 | H33 | 180.0° | 180.0° |
| H31 | C31 | C32 | C33 | 180.0° | 180.0° |
| H31 | C31 | C32 | H32 | 0.0° | 0.0° |
| C32 | C33 | C28 | H33 | 180.0° | 180.0° |
| C32 | C33 | C28 | C27 | 179.3° | 180.0° |
| H32 | C32 | C33 | C28 | 180.0° | 179.9° |
| H32 | C32 | C33 | H33 | 0.0° | 0.1° |
| C33 | C28 | C27 | C26 | 104.0° | 90.1° |
| C33 | C28 | C27 | H271 | 136.0° | 29.9° |
| C33 | C28 | C27 | H272 | 15.2° | 149.9° |
| H33 | C33 | C28 | C27 | 0.7° | 0.1° |
| C28 | C27 | C26 | H271 | 120.0° | 120.0° |
| C28 | C27 | C26 | H272 | 119.2° | 120.0° |
| C28 | C27 | H271 | H272 | 119.2° | 120.0° |
| C28 | C27 | C26 | C25 | 176.2° | 180.0° |
| C28 | C27 | C26 | H261 | 56.2° | 60.0° |
| C28 | C27 | C26 | H262 | 64.6° | 60.0° |
| C26 | C27 | H271 | H272 | 119.3° | 120.0° |
| C27 | C26 | C25 | H261 | 120.0° | 120.0° |
| C27 | C26 | C25 | H262 | 119.2° | 120.0° |
| C27 | C26 | H261 | H262 | 119.2° | 120.0° |
| C27 | C26 | C25 | P24 | 176.1° | 180.0° |
| C27 | C26 | C25 | H251 | 56.1° | 60.1° |
| C27 | C26 | C25 | H252 | 64.8° | 60.0° |
| H271 | C27 | C26 | C25 | 63.8° | 60.0° |
| H271 | C27 | C26 | H261 | 176.2° | 180.0° |
| H271 | C27 | C26 | H262 | 55.4° | 60.0° |
| H272 | C27 | C26 | C25 | 56.9° | 60.0° |
| H272 | C27 | C26 | H261 | 63.1° | 60.0° |
| H272 | C27 | C26 | H262 | 176.1° | 180.0° |
| C25 | C26 | H261 | H262 | 119.3° | 120.0° |
| C26 | C25 | P24 | H251 | 120.0° | 119.9° |
| C26 | C25 | P24 | H252 | 119.1° | 120.0° |
| C26 | C25 | H251 | H252 | 119.2° | 120.0° |
| C26 | C25 | P24 | O34 | 176.3° | 55.0° |
| C26 | C25 | P24 | C23 | 62.6° | 175.0° |
| C26 | C25 | P24 | O35 | 55.6° | 65.0° |
| H261 | C26 | C25 | P24 | 63.9° | 60.0° |
| H261 | C26 | C25 | H251 | 176.1° | 180.0° |
| H261 | C26 | C25 | H252 | 55.2° | 60.0° |
| H262 | C26 | C25 | P24 | 56.9° | 60.0° |
| H262 | C26 | C25 | H251 | 63.1° | 60.0° |
| H262 | C26 | C25 | H252 | 176.0° | 180.0° |
| P24 | C25 | H251 | H252 | 119.1° | 120.1° |
| C25 | P24 | O34 | C23 | 110.9° | 119.9° |
| C25 | P24 | O34 | O35 | 121.3° | 120.0° |
| C25 | P24 | C23 | O35 | 115.1° | 120.0° |
| C25 | P24 | O35 | HO35 | 160.3° | 59.9° |
| C25 | P24 | C23 | C1 | 172.5° | 175.0° |
| C25 | P24 | C23 | H231 | 67.5° | 55.1° |
| C25 | P24 | C23 | H232 | 52.8° | 65.0° |
| H251 | C25 | P24 | O34 | 63.6° | 65.0° |
| H251 | C25 | P24 | C23 | 177.3° | 55.0° |
| H251 | C25 | P24 | O35 | 64.4° | 175.0° |
| H252 | C25 | P24 | O34 | 57.2° | 175.0° |
| H252 | C25 | P24 | C23 | 56.5° | 65.0° |
| H252 | C25 | P24 | O35 | 174.7° | 54.9° |
| O34 | P24 | C23 | O35 | 131.5° | 120.0° |
| O34 | P24 | O35 | HO35 | 39.0° | 180.0° |
| O34 | P24 | C23 | C1 | 74.1° | 55.0° |
| O34 | P24 | C23 | H231 | 45.9° | 64.9° |
| O34 | P24 | C23 | H232 | 166.2° | 175.0° |
| C23 | P24 | O35 | HO35 | 86.8° | 60.0° |
| P24 | C23 | C1 | H231 | 120.0° | 120.0° |
| P24 | C23 | C1 | H232 | 119.7° | 120.0° |
| P24 | C23 | H231 | H232 | 119.7° | 120.1° |
| P24 | C23 | C1 | C3 | 162.2° | 165.0° |
| P24 | C23 | C1 | C2 | 77.0° | 75.0° |
| P24 | C23 | C1 | H1 | 42.7° | 45.0° |
| O35 | P24 | C23 | C1 | 57.4° | 65.0° |
| O35 | P24 | C23 | H231 | 177.4° | 175.0° |
| O35 | P24 | C23 | H232 | 62.3° | 55.0° |
| C1 | C23 | H231 | H232 | 119.8° | 120.0° |
| C23 | C1 | C3 | C2 | 122.8° | 120.0° |
| C23 | C1 | C3 | H1 | 117.4° | 120.0° |
| C23 | C1 | C2 | H1 | 117.4° | 120.0° |
| C23 | C1 | C2 | O14 | 142.4° | 0.1° |
| C23 | C1 | C2 | O13 | 38.8° | 180.0° |
| C23 | C1 | C3 | C8 | 141.0° | 120.1° |
| C23 | C1 | C3 | C4 | 44.6° | 59.8° |
| H231 | C23 | C1 | C3 | 42.2° | 45.0° |
| H231 | C23 | C1 | C2 | 163.0° | 165.0° |
| H231 | C23 | C1 | H1 | 77.3° | 75.0° |
| H232 | C23 | C1 | C3 | 78.1° | 75.0° |
| H232 | C23 | C1 | C2 | 42.7° | 45.0° |
| H232 | C23 | C1 | H1 | 162.4° | 165.0° |
| C3 | C1 | C2 | H1 | 119.7° | 120.0° |
| C3 | C1 | C2 | O14 | 94.7° | 120.0° |
| C3 | C1 | C2 | O13 | 84.1° | 60.0° |
| C1 | C3 | C8 | C4 | 174.5° | 179.8° |
| C1 | C3 | C8 | C7 | 173.6° | 180.0° |
| C1 | C3 | C8 | H8 | 6.4° | 0.1° |
| C1 | C3 | C4 | C5 | 173.8° | 180.0° |
| C1 | C3 | C4 | H4 | 6.2° | 0.0° |
| C1 | C2 | O14 | O13 | 178.7° | 179.9° |
| C1 | C2 | O13 | HO13 | 178.6° | 180.0° |
| C2 | C1 | C3 | C8 | 96.2° | 119.9° |
| C2 | C1 | C3 | C4 | 78.2° | 60.3° |
| H1 | C1 | C2 | O14 | 25.0° | 120.0° |
| H1 | C1 | C2 | O13 | 156.3° | 60.1° |
| H1 | C1 | C3 | C8 | 23.6° | 0.1° |
| H1 | C1 | C3 | C4 | 162.0° | 179.8° |
| O14 | C2 | O13 | HO13 | 0.0° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C3 | C4 | C5 | 0.4° | 0.2° |
| C8 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C8 | C7 | C6 | 0.8° | 0.1° |
| C3 | C8 | C7 | N9 | 174.5° | 180.0° |
| C4 | C3 | C8 | C7 | 0.9° | 0.2° |
| C4 | C3 | C8 | H8 | 179.1° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.3° |
| C8 | C7 | C6 | N9 | 175.3° | 179.9° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C8 | C7 | N9 | C10 | 88.5° | 141.4° |
| C8 | C7 | N9 | HN9 | 91.5° | 38.6° |
| H8 | C8 | C7 | C6 | 179.2° | 180.0° |
| H8 | C8 | C7 | N9 | 5.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | N9 | 175.0° | 179.8° |
| H5 | C5 | C6 | C7 | 180.0° | 179.8° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C6 | C7 | N9 | C10 | 96.2° | 38.5° |
| C6 | C7 | N9 | HN9 | 83.8° | 141.4° |
| H6 | C6 | C7 | N9 | 5.0° | 0.0° |
| C7 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C10 | N12 | 2.2° | 5.9° |
| C7 | N9 | C10 | N11 | 179.1° | 174.2° |
| N9 | C10 | N12 | N11 | 178.7° | 179.9° |
| N9 | C10 | N12 | H121 | 180.0° | 11.1° |
| N9 | C10 | N12 | H122 | 0.0° | 168.8° |
| N9 | C10 | N11 | HN11 | 0.6° | 0.1° |
| HN9 | N9 | C10 | N12 | 177.8° | 174.1° |
| HN9 | N9 | C10 | N11 | 0.9° | 5.8° |
| C10 | N12 | H121 | H122 | 180.0° | 179.9° |
| N12 | C10 | N11 | HN11 | 179.3° | 180.0° |
| N11 | C10 | N12 | H121 | 1.4° | 168.8° |
| N11 | C10 | N12 | H122 | 178.7° | 11.3° |
