FCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C10 | sing | 1.54Å | 1.52Å | |
| C1 | N7 | sing | 1.35Å | 1.33Å | |
| C1 | O1 | doub | 1.24Å | 1.25Å | |
| C2 | C11 | sing | 1.54Å | 1.53Å | |
| C2 | N9 | sing | 1.34Å | 1.33Å | |
| C2 | O2 | doub | 1.24Å | 1.25Å | |
| C3 | C36 | sing | 1.52Å | 1.47Å | |
| C3 | N5 | sing | 1.35Å | 1.34Å | |
| C3 | O3 | doub | 1.23Å | 1.25Å | |
| C4 | C13 | sing | 1.54Å | 1.53Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | O4 | doub | 1.24Å | 1.25Å | |
| C5 | C14 | sing | 1.52Å | 1.51Å | |
| C5 | N2 | sing | 1.36Å | 1.33Å | |
| C5 | O5 | doub | 1.24Å | 1.25Å | |
| C6 | C35 | sing | 1.52Å | 1.47Å | |
| C6 | N6 | sing | 1.35Å | 1.34Å | |
| C6 | O6 | doub | 1.23Å | 1.25Å | |
| C7 | C16 | sing | 1.54Å | 1.53Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C7 | O7 | doub | 1.24Å | 1.25Å | |
| C8 | C17 | sing | 1.52Å | 1.52Å | |
| C8 | N4 | sing | 1.36Å | 1.33Å | |
| C8 | O17 | doub | 1.25Å | 1.25Å | |
| C9 | C37 | sing | 1.52Å | 1.48Å | |
| C9 | N8 | sing | 1.35Å | 1.35Å | |
| C9 | O8 | doub | 1.23Å | 1.25Å | |
| C10 | C18 | sing | 1.54Å | 1.53Å | |
| C10 | N1 | sing | 1.46Å | 1.46Å | |
| C10 | H10 | sing | 0.99Å | 1.10Å | |
| C11 | C38 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.46Å | 1.46Å | |
| C11 | H11 | sing | 1.00Å | 1.10Å | |
| C13 | C21 | sing | 1.54Å | 1.54Å | |
| C13 | N3 | sing | 1.46Å | 1.46Å | |
| C13 | H13 | sing | 1.00Å | 1.10Å | |
| C14 | N7 | sing | 1.47Å | 1.46Å | |
| C14 | H141 | sing | 0.98Å | 1.10Å | |
| C14 | H142 | sing | 0.98Å | 1.10Å | |
| C16 | C24 | sing | 1.54Å | 1.53Å | |
| C16 | N4 | sing | 1.46Å | 1.45Å | |
| C16 | H16 | sing | 1.00Å | 1.10Å | |
| C17 | N9 | sing | 1.46Å | 1.46Å | |
| C17 | H171 | sing | 0.98Å | 1.10Å | |
| C17 | H172 | sing | 0.98Å | 1.10Å | |
| C18 | C25 | sing | 1.55Å | 1.52Å | |
| C18 | H181 | sing | 0.98Å | 1.10Å | |
| C18 | H182 | sing | 0.98Å | 1.10Å | |
| C21 | C27 | sing | 1.55Å | 1.52Å | |
| C21 | H211 | sing | 0.98Å | 1.10Å | |
| C21 | H212 | sing | 0.97Å | 1.10Å | |
| C24 | C29 | sing | 1.54Å | 1.52Å | |
| C24 | H241 | sing | 0.98Å | 1.10Å | |
| C24 | H242 | sing | 0.98Å | 1.10Å | |
| C25 | C30 | sing | 1.55Å | 1.50Å | |
| C25 | H251 | sing | 0.98Å | 1.10Å | |
| C25 | H252 | sing | 0.98Å | 1.10Å | |
| C27 | C32 | sing | 1.55Å | 1.53Å | |
| C27 | H271 | sing | 0.98Å | 1.10Å | |
| C27 | H272 | sing | 0.98Å | 1.10Å | |
| C29 | C34 | sing | 1.54Å | 1.52Å | |
| C29 | H291 | sing | 0.98Å | 1.10Å | |
| C29 | H292 | sing | 0.98Å | 1.10Å | |
| C30 | N5 | sing | 1.47Å | 1.47Å | |
| C30 | H301 | sing | 0.97Å | 1.10Å | |
| C30 | H302 | sing | 0.96Å | 1.10Å | |
| C32 | N6 | sing | 1.47Å | 1.48Å | |
| C32 | H321 | sing | 0.97Å | 1.10Å | |
| C32 | H322 | sing | 0.96Å | 1.10Å | |
| C34 | N8 | sing | 1.47Å | 1.47Å | |
| C34 | H341 | sing | 0.97Å | 1.10Å | |
| C34 | H342 | sing | 0.96Å | 1.10Å | |
| C35 | H351 | sing | 0.97Å | 1.10Å | |
| C35 | H352 | sing | 0.97Å | 1.10Å | |
| C35 | H353 | sing | 0.97Å | 1.10Å | |
| C36 | H361 | sing | 0.97Å | 1.10Å | |
| C36 | H362 | sing | 0.97Å | 1.10Å | |
| C36 | H363 | sing | 0.97Å | 1.10Å | |
| C37 | H371 | sing | 0.97Å | 1.10Å | |
| C37 | H372 | sing | 0.97Å | 1.10Å | |
| C37 | H373 | sing | 0.97Å | 1.10Å | |
| C38 | O18 | sing | 1.42Å | 1.42Å | |
| C38 | H381 | sing | 0.98Å | 1.10Å | |
| C38 | H382 | sing | 0.98Å | 1.10Å | |
| FE | O3 | sing | 2.07Å | 2.19Å | |
| FE | O6 | sing | 2.05Å | 2.09Å | |
| FE | O8 | sing | 2.02Å | 2.09Å | |
| FE | O10 | sing | 1.98Å | 2.12Å | |
| FE | O11 | sing | 2.02Å | 2.05Å | |
| FE | O14 | sing | 2.03Å | 2.04Å | |
| N1 | HN1 | sing | 0.87Å | 1.00Å | |
| N2 | HN2 | sing | 0.87Å | 1.00Å | |
| N3 | HN3 | sing | 0.87Å | 1.00Å | |
| N4 | HN4 | sing | 0.88Å | 1.00Å | |
| N5 | O10 | sing | 1.30Å | 1.37Å | |
| N6 | O11 | sing | 1.31Å | 1.38Å | |
| N7 | HN7 | sing | 0.89Å | 1.00Å | |
| N8 | O14 | sing | 1.31Å | 1.36Å | |
| N9 | HN9 | sing | 0.89Å | 1.00Å | |
| O18 | H18 | sing | 0.85Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C1 | N7 | 119.1° | 117.8° |
| C10 | C1 | O1 | 121.0° | 119.9° |
| C1 | C10 | C18 | 113.4° | 112.4° |
| C1 | C10 | N1 | 120.6° | 109.1° |
| C1 | C10 | H10 | 101.6° | 106.9° |
| N7 | C1 | O1 | 119.9° | 122.3° |
| C1 | N7 | C14 | 123.6° | 125.2° |
| C1 | N7 | HN7 | 118.2° | 119.2° |
| C11 | C2 | N9 | 119.7° | 119.7° |
| C11 | C2 | O2 | 120.6° | 118.0° |
| C2 | C11 | C38 | 110.4° | 112.3° |
| C2 | C11 | N2 | 111.5° | 114.4° |
| C2 | C11 | H11 | 107.9° | 106.5° |
| N9 | C2 | O2 | 119.6° | 122.4° |
| C2 | N9 | C17 | 124.0° | 124.4° |
| C2 | N9 | HN9 | 118.0° | 120.5° |
| C36 | C3 | N5 | 119.6° | 121.6° |
| C36 | C3 | O3 | 120.5° | 119.5° |
| C3 | C36 | H361 | 109.5° | 109.6° |
| C3 | C36 | H362 | 109.5° | 109.4° |
| C3 | C36 | H363 | 109.5° | 109.5° |
| N5 | C3 | O3 | 119.9° | 118.9° |
| C3 | N5 | C30 | 130.4° | 131.6° |
| C3 | N5 | O10 | 116.8° | 119.9° |
| C3 | O3 | FE | 112.2° | 110.3° |
| C13 | C4 | N1 | 118.0° | 118.8° |
| C13 | C4 | O4 | 121.7° | 118.1° |
| C4 | C13 | C21 | 111.0° | 108.8° |
| C4 | C13 | N3 | 113.7° | 109.8° |
| C4 | C13 | H13 | 105.4° | 107.0° |
| N1 | C4 | O4 | 120.4° | 123.1° |
| C4 | N1 | C10 | 122.2° | 125.2° |
| C4 | N1 | HN1 | 118.9° | 117.5° |
| C14 | C5 | N2 | 118.3° | 116.2° |
| C14 | C5 | O5 | 121.1° | 120.0° |
| C5 | C14 | N7 | 112.2° | 115.7° |
| C5 | C14 | H141 | 108.8° | 107.9° |
| C5 | C14 | H142 | 108.8° | 108.2° |
| N2 | C5 | O5 | 120.7° | 123.8° |
| C5 | N2 | C11 | 122.8° | 130.5° |
| C5 | N2 | HN2 | 118.6° | 118.1° |
| C35 | C6 | N6 | 119.4° | 121.6° |
| C35 | C6 | O6 | 120.8° | 119.5° |
| C6 | C35 | H351 | 109.5° | 109.6° |
| C6 | C35 | H352 | 109.5° | 109.4° |
| C6 | C35 | H353 | 109.5° | 109.6° |
| N6 | C6 | O6 | 119.8° | 118.9° |
| C6 | N6 | C32 | 130.1° | 131.2° |
| C6 | N6 | O11 | 116.4° | 119.9° |
| C6 | O6 | FE | 110.5° | 108.8° |
| C16 | C7 | N3 | 119.7° | 119.7° |
| C16 | C7 | O7 | 120.2° | 118.2° |
| C7 | C16 | C24 | 111.5° | 118.7° |
| C7 | C16 | N4 | 116.0° | 107.2° |
| C7 | C16 | H16 | 105.0° | 106.7° |
| N3 | C7 | O7 | 120.1° | 122.1° |
| C7 | N3 | C13 | 121.0° | 123.3° |
| C7 | N3 | HN3 | 119.5° | 118.5° |
| C17 | C8 | N4 | 119.4° | 116.1° |
| C17 | C8 | O17 | 121.3° | 119.6° |
| C8 | C17 | N9 | 114.7° | 112.9° |
| C8 | C17 | H171 | 108.2° | 108.7° |
| C8 | C17 | H172 | 108.2° | 108.9° |
| N4 | C8 | O17 | 119.3° | 124.3° |
| C8 | N4 | C16 | 121.3° | 124.7° |
| C8 | N4 | HN4 | 119.3° | 117.9° |
| C37 | C9 | N8 | 119.9° | 121.9° |
| C37 | C9 | O8 | 120.2° | 119.3° |
| C9 | C37 | H371 | 109.5° | 109.6° |
| C9 | C37 | H372 | 109.4° | 109.5° |
| C9 | C37 | H373 | 109.5° | 109.5° |
| N8 | C9 | O8 | 119.9° | 118.8° |
| C9 | N8 | C34 | 130.6° | 131.0° |
| C9 | N8 | O14 | 116.9° | 119.6° |
| C9 | O8 | FE | 112.9° | 108.5° |
| C18 | C10 | N1 | 113.8° | 113.2° |
| C18 | C10 | H10 | 101.6° | 107.0° |
| C10 | C18 | C25 | 113.2° | 119.5° |
| C10 | C18 | H181 | 108.5° | 107.2° |
| C10 | C18 | H182 | 108.5° | 108.0° |
| N1 | C10 | H10 | 102.1° | 108.0° |
| C10 | N1 | HN1 | 118.9° | 117.2° |
| C38 | C11 | N2 | 110.3° | 110.7° |
| C38 | C11 | H11 | 107.9° | 106.9° |
| C11 | C38 | O18 | 111.0° | 111.0° |
| C11 | C38 | H381 | 109.1° | 109.5° |
| C11 | C38 | H382 | 109.1° | 109.5° |
| N2 | C11 | H11 | 108.8° | 105.4° |
| C11 | N2 | HN2 | 118.6° | 111.5° |
| C21 | C13 | N3 | 114.2° | 116.7° |
| C21 | C13 | H13 | 105.4° | 106.9° |
| C13 | C21 | C27 | 115.0° | 119.7° |
| C13 | C21 | H211 | 108.0° | 107.2° |
| C13 | C21 | H212 | 108.1° | 107.7° |
| N3 | C13 | H13 | 106.2° | 107.2° |
| C13 | N3 | HN3 | 119.5° | 118.3° |
| N7 | C14 | H141 | 108.8° | 108.5° |
| N7 | C14 | H142 | 108.8° | 109.2° |
| C14 | N7 | HN7 | 118.2° | 115.6° |
| H141 | C14 | H142 | 109.5° | 106.9° |
| C24 | C16 | N4 | 112.4° | 108.9° |
| C24 | C16 | H16 | 104.9° | 107.4° |
| C16 | C24 | C29 | 113.8° | 117.3° |
| C16 | C24 | H241 | 108.4° | 108.0° |
| C16 | C24 | H242 | 108.4° | 108.0° |
| N4 | C16 | H16 | 105.8° | 107.4° |
| C16 | N4 | HN4 | 119.3° | 117.4° |
| N9 | C17 | H171 | 108.1° | 109.2° |
| N9 | C17 | H172 | 108.1° | 109.3° |
| C17 | N9 | HN9 | 118.0° | 115.1° |
| H171 | C17 | H172 | 109.5° | 107.8° |
| C25 | C18 | H181 | 108.5° | 107.1° |
| C25 | C18 | H182 | 108.5° | 108.0° |
| C18 | C25 | C30 | 110.7° | 120.4° |
| C18 | C25 | H251 | 109.2° | 108.8° |
| C18 | C25 | H252 | 109.2° | 107.3° |
| H181 | C18 | H182 | 109.5° | 106.3° |
| C27 | C21 | H211 | 108.1° | 107.2° |
| C27 | C21 | H212 | 108.1° | 107.9° |
| C21 | C27 | C32 | 112.2° | 120.0° |
| C21 | C27 | H271 | 108.8° | 108.1° |
| C21 | C27 | H272 | 108.8° | 107.7° |
| H211 | C21 | H212 | 109.5° | 106.4° |
| C29 | C24 | H241 | 108.4° | 107.9° |
| C29 | C24 | H242 | 108.4° | 108.2° |
| C24 | C29 | C34 | 111.7° | 117.4° |
| C24 | C29 | H291 | 108.9° | 108.7° |
| C24 | C29 | H292 | 108.9° | 108.3° |
| H241 | C24 | H242 | 109.4° | 106.9° |
| C30 | C25 | H251 | 109.2° | 107.2° |
| C30 | C25 | H252 | 109.2° | 107.0° |
| C25 | C30 | N5 | 111.4° | 116.9° |
| C25 | C30 | H301 | 109.0° | 107.5° |
| C25 | C30 | H302 | 109.0° | 107.8° |
| H251 | C25 | H252 | 109.5° | 105.1° |
| C32 | C27 | H271 | 108.8° | 107.4° |
| C32 | C27 | H272 | 108.8° | 107.2° |
| C27 | C32 | N6 | 113.1° | 115.8° |
| C27 | C32 | H321 | 108.6° | 107.7° |
| C27 | C32 | H322 | 108.6° | 108.1° |
| H271 | C27 | H272 | 109.4° | 105.5° |
| C34 | C29 | H291 | 108.9° | 107.6° |
| C34 | C29 | H292 | 108.9° | 107.8° |
| C29 | C34 | N8 | 112.0° | 114.7° |
| C29 | C34 | H341 | 108.8° | 107.9° |
| C29 | C34 | H342 | 108.8° | 108.3° |
| H291 | C29 | H292 | 109.5° | 106.5° |
| N5 | C30 | H301 | 109.0° | 108.2° |
| N5 | C30 | H302 | 109.0° | 109.3° |
| C30 | N5 | O10 | 112.9° | 108.5° |
| H301 | C30 | H302 | 109.5° | 106.6° |
| N6 | C32 | H321 | 108.5° | 108.8° |
| N6 | C32 | H322 | 108.6° | 109.3° |
| C32 | N6 | O11 | 113.6° | 108.8° |
| H321 | C32 | H322 | 109.5° | 106.8° |
| N8 | C34 | H341 | 108.9° | 108.6° |
| N8 | C34 | H342 | 108.8° | 109.9° |
| C34 | N8 | O14 | 112.6° | 109.3° |
| H341 | C34 | H342 | 109.5° | 107.2° |
| H351 | C35 | H352 | 109.5° | 109.3° |
| H351 | C35 | H353 | 109.5° | 109.7° |
| H352 | C35 | H353 | 109.4° | 109.3° |
| H361 | C36 | H362 | 109.5° | 109.4° |
| H361 | C36 | H363 | 109.5° | 109.6° |
| H362 | C36 | H363 | 109.4° | 109.4° |
| H371 | C37 | H372 | 109.4° | 109.3° |
| H371 | C37 | H373 | 109.5° | 109.6° |
| H372 | C37 | H373 | 109.5° | 109.3° |
| O18 | C38 | H381 | 109.1° | 109.3° |
| O18 | C38 | H382 | 109.1° | 109.3° |
| C38 | O18 | H18 | 109.5° | 108.6° |
| H381 | C38 | H382 | 109.5° | 108.1° |
| O3 | FE | O6 | 97.2° | 96.5° |
| O3 | FE | O8 | 91.4° | 99.7° |
| O3 | FE | O10 | 73.8° | 79.9° |
| O3 | FE | O11 | 168.1° | 172.5° |
| O3 | FE | O14 | 111.6° | 90.7° |
| O6 | FE | O8 | 84.5° | 95.3° |
| O6 | FE | O10 | 119.3° | 88.0° |
| O6 | FE | O11 | 77.1° | 79.5° |
| O6 | FE | O14 | 146.2° | 171.9° |
| O8 | FE | O10 | 152.8° | 176.7° |
| O8 | FE | O11 | 98.3° | 87.0° |
| O8 | FE | O14 | 77.6° | 79.8° |
| O10 | FE | O11 | 99.7° | 93.6° |
| O10 | FE | O14 | 86.7° | 96.9° |
| FE | O10 | N5 | 111.7° | 110.3° |
| O11 | FE | O14 | 77.4° | 93.7° |
| FE | O11 | N6 | 108.7° | 106.6° |
| FE | O14 | N8 | 111.7° | 105.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C1 | N7 | O1 | 179.5° | 177.7° |
| C1 | C10 | N1 | C4 | 113.2° | 125.7° |
| C1 | C10 | C18 | N1 | 142.9° | 124.2° |
| C1 | C10 | C18 | H10 | 108.2° | 117.0° |
| C1 | C10 | N1 | H10 | 111.4° | 115.8° |
| C10 | C1 | N7 | C14 | 178.9° | 172.0° |
| C1 | C10 | C18 | C25 | 169.6° | 166.8° |
| C1 | C10 | C18 | H181 | 69.9° | 71.2° |
| C1 | C10 | C18 | H182 | 49.0° | 42.9° |
| C1 | C10 | N1 | HN1 | 66.8° | 55.9° |
| C10 | C1 | N7 | HN7 | 1.1° | 8.7° |
| C1 | N7 | C14 | C5 | 177.8° | 136.1° |
| N7 | C1 | C10 | C18 | 157.3° | 146.4° |
| N7 | C1 | C10 | N1 | 17.2° | 87.2° |
| N7 | C1 | C10 | H10 | 94.6° | 29.2° |
| C1 | N7 | C14 | HN7 | 180.0° | 179.3° |
| C1 | N7 | C14 | H141 | 57.4° | 102.4° |
| C1 | N7 | C14 | H142 | 61.9° | 13.7° |
| O1 | C1 | C10 | C18 | 23.3° | 35.9° |
| O1 | C1 | C10 | N1 | 163.4° | 90.5° |
| O1 | C1 | C10 | H10 | 84.9° | 153.0° |
| O1 | C1 | N7 | C14 | 0.6° | 10.3° |
| O1 | C1 | N7 | HN7 | 179.4° | 169.0° |
| C11 | C2 | N9 | O2 | 178.8° | 179.9° |
| C2 | C11 | N2 | C5 | 47.6° | 54.8° |
| C2 | C11 | C38 | N2 | 123.7° | 129.2° |
| C2 | C11 | C38 | H11 | 117.6° | 116.5° |
| C2 | C11 | N2 | H11 | 118.9° | 116.7° |
| C11 | C2 | N9 | C17 | 178.4° | 179.3° |
| C2 | C11 | C38 | O18 | 136.2° | 163.6° |
| C2 | C11 | C38 | H381 | 15.9° | 75.6° |
| C2 | C11 | C38 | H382 | 103.6° | 42.8° |
| C2 | C11 | N2 | HN2 | 132.4° | 125.5° |
| C11 | C2 | N9 | HN9 | 1.6° | 0.9° |
| C2 | N9 | C17 | C8 | 76.5° | 74.7° |
| N9 | C2 | C11 | C38 | 4.2° | 58.3° |
| N9 | C2 | C11 | N2 | 118.8° | 69.0° |
| N9 | C2 | C11 | H11 | 121.8° | 175.0° |
| C2 | N9 | C17 | HN9 | 180.0° | 178.5° |
| C2 | N9 | C17 | H171 | 44.3° | 164.3° |
| C2 | N9 | C17 | H172 | 162.8° | 46.6° |
| O2 | C2 | C11 | C38 | 177.1° | 121.8° |
| O2 | C2 | C11 | N2 | 59.9° | 110.9° |
| O2 | C2 | C11 | H11 | 59.5° | 5.1° |
| O2 | C2 | N9 | C17 | 2.8° | 0.6° |
| O2 | C2 | N9 | HN9 | 177.2° | 179.1° |
| C36 | C3 | N5 | O3 | 180.0° | 179.5° |
| C36 | C3 | N5 | C30 | 0.3° | 2.3° |
| C3 | C36 | H361 | H362 | 120.0° | 120.0° |
| C3 | C36 | H361 | H363 | 120.0° | 120.1° |
| C3 | C36 | H362 | H363 | 120.0° | 119.9° |
| C36 | C3 | O3 | FE | 162.5° | 172.7° |
| C36 | C3 | N5 | O10 | 179.8° | 177.4° |
| C3 | N5 | C30 | C25 | 157.9° | 103.2° |
| C3 | N5 | C30 | O10 | 179.8° | 179.7° |
| C3 | N5 | C30 | H301 | 37.6° | 135.3° |
| C3 | N5 | C30 | H302 | 81.8° | 19.6° |
| N5 | C3 | C36 | H361 | 180.0° | 57.8° |
| N5 | C3 | C36 | H362 | 59.9° | 177.7° |
| N5 | C3 | C36 | H363 | 60.0° | 62.4° |
| N5 | C3 | O3 | FE | 17.4° | 7.8° |
| C3 | N5 | O10 | FE | 17.8° | 3.7° |
| O3 | C3 | N5 | C30 | 179.7° | 177.3° |
| O3 | C3 | C36 | H361 | 0.0° | 122.7° |
| O3 | C3 | C36 | H362 | 120.0° | 2.8° |
| O3 | C3 | C36 | H363 | 120.0° | 117.1° |
| C3 | O3 | FE | O6 | 138.3° | 94.2° |
| C3 | O3 | FE | O8 | 137.0° | 169.3° |
| C3 | O3 | FE | O10 | 19.8° | 7.4° |
| C3 | O3 | FE | O11 | 78.0° | 36.8° |
| C3 | O3 | FE | O14 | 59.8° | 89.5° |
| O3 | C3 | N5 | O10 | 0.1° | 3.1° |
| C13 | C4 | N1 | O4 | 179.8° | 179.1° |
| C4 | C13 | N3 | C7 | 70.4° | 74.0° |
| C13 | C4 | N1 | C10 | 175.4° | 175.8° |
| C4 | C13 | C21 | N3 | 130.1° | 124.9° |
| C4 | C13 | C21 | H13 | 113.7° | 115.3° |
| C4 | C13 | N3 | H13 | 115.5° | 115.9° |
| C4 | C13 | C21 | C27 | 173.5° | 172.4° |
| C4 | C13 | C21 | H211 | 65.7° | 65.3° |
| C4 | C13 | C21 | H212 | 52.6° | 48.8° |
| C13 | C4 | N1 | HN1 | 4.6° | 5.7° |
| C4 | C13 | N3 | HN3 | 109.5° | 104.8° |
| C4 | N1 | C10 | C18 | 106.8° | 108.4° |
| C4 | N1 | C10 | HN1 | 180.0° | 178.5° |
| C4 | N1 | C10 | H10 | 1.8° | 9.9° |
| N1 | C4 | C13 | C21 | 101.0° | 81.8° |
| N1 | C4 | C13 | N3 | 29.3° | 47.0° |
| N1 | C4 | C13 | H13 | 145.3° | 163.1° |
| O4 | C4 | N1 | C10 | 4.3° | 5.1° |
| O4 | C4 | C13 | C21 | 79.2° | 97.4° |
| O4 | C4 | C13 | N3 | 150.4° | 133.8° |
| O4 | C4 | C13 | H13 | 34.4° | 17.8° |
| O4 | C4 | N1 | HN1 | 175.6° | 173.4° |
| C14 | C5 | N2 | O5 | 179.1° | 179.0° |
| C14 | C5 | N2 | C11 | 178.9° | 176.6° |
| C5 | C14 | N7 | H141 | 120.4° | 121.5° |
| C5 | C14 | N7 | H142 | 120.4° | 122.4° |
| C5 | C14 | H141 | H142 | 118.7° | 116.2° |
| C14 | C5 | N2 | HN2 | 1.1° | 3.1° |
| C5 | C14 | N7 | HN7 | 2.2° | 43.2° |
| C5 | N2 | C11 | C38 | 75.4° | 73.3° |
| C5 | N2 | C11 | HN2 | 180.0° | 179.8° |
| C5 | N2 | C11 | H11 | 166.5° | 171.4° |
| N2 | C5 | C14 | N7 | 172.5° | 152.5° |
| N2 | C5 | C14 | H141 | 52.1° | 85.7° |
| N2 | C5 | C14 | H142 | 67.1° | 29.7° |
| O5 | C5 | N2 | C11 | 2.0° | 2.3° |
| O5 | C5 | C14 | N7 | 8.4° | 28.5° |
| O5 | C5 | C14 | H141 | 128.8° | 93.3° |
| O5 | C5 | C14 | H142 | 112.0° | 151.3° |
| O5 | C5 | N2 | HN2 | 178.0° | 177.9° |
| C35 | C6 | N6 | O6 | 179.7° | 179.9° |
| C35 | C6 | N6 | C32 | 0.3° | 0.0° |
| C6 | C35 | H351 | H352 | 120.0° | 119.9° |
| C6 | C35 | H351 | H353 | 120.0° | 120.3° |
| C6 | C35 | H352 | H353 | 120.0° | 120.0° |
| C35 | C6 | O6 | FE | 160.5° | 161.9° |
| C35 | C6 | N6 | O11 | 179.5° | 179.9° |
| C6 | N6 | C32 | C27 | 97.4° | 86.1° |
| C6 | N6 | C32 | O11 | 179.8° | 179.9° |
| C6 | N6 | C32 | H321 | 23.1° | 152.5° |
| C6 | N6 | C32 | H322 | 142.0° | 36.2° |
| N6 | C6 | C35 | H351 | 179.7° | 59.2° |
| N6 | C6 | C35 | H352 | 60.3° | 179.0° |
| N6 | C6 | C35 | H353 | 59.7° | 61.1° |
| N6 | C6 | O6 | FE | 19.8° | 18.3° |
| C6 | N6 | O11 | FE | 20.2° | 18.0° |
| O6 | C6 | N6 | C32 | 180.0° | 179.9° |
| O6 | C6 | C35 | H351 | 0.0° | 120.9° |
| O6 | C6 | C35 | H352 | 120.0° | 1.1° |
| O6 | C6 | C35 | H353 | 120.0° | 118.7° |
| C6 | O6 | FE | O3 | 146.2° | 152.4° |
| C6 | O6 | FE | O8 | 123.1° | 107.2° |
| C6 | O6 | FE | O10 | 70.8° | 72.9° |
| C6 | O6 | FE | O11 | 23.2° | 21.2° |
| C6 | O6 | FE | O14 | 65.1° | 54.7° |
| O6 | C6 | N6 | O11 | 0.2° | 0.2° |
| C16 | C7 | N3 | O7 | 179.3° | 179.0° |
| C7 | C16 | N4 | C8 | 153.9° | 146.9° |
| C16 | C7 | N3 | C13 | 178.0° | 174.6° |
| C7 | C16 | C24 | N4 | 132.3° | 123.0° |
| C7 | C16 | C24 | H16 | 113.2° | 121.0° |
| C7 | C16 | N4 | H16 | 115.9° | 114.3° |
| C7 | C16 | C24 | C29 | 65.5° | 54.7° |
| C7 | C16 | C24 | H241 | 55.2° | 176.8° |
| C7 | C16 | C24 | H242 | 173.9° | 67.9° |
| C16 | C7 | N3 | HN3 | 2.0° | 4.1° |
| C7 | C16 | N4 | HN4 | 26.1° | 32.9° |
| C7 | N3 | C13 | C21 | 160.7° | 161.6° |
| C7 | N3 | C13 | HN3 | 180.0° | 178.8° |
| C7 | N3 | C13 | H13 | 45.1° | 41.9° |
| N3 | C7 | C16 | C24 | 44.1° | 35.7° |
| N3 | C7 | C16 | N4 | 174.5° | 159.6° |
| N3 | C7 | C16 | H16 | 69.1° | 85.6° |
| O7 | C7 | N3 | C13 | 2.7° | 6.4° |
| O7 | C7 | C16 | C24 | 136.6° | 145.3° |
| O7 | C7 | C16 | N4 | 6.2° | 21.4° |
| O7 | C7 | C16 | H16 | 110.2° | 93.4° |
| O7 | C7 | N3 | HN3 | 177.3° | 174.8° |
| C17 | C8 | N4 | O17 | 178.2° | 179.6° |
| C17 | C8 | N4 | C16 | 179.6° | 178.0° |
| C8 | C17 | N9 | H171 | 120.8° | 121.0° |
| C8 | C17 | N9 | H172 | 120.8° | 121.3° |
| C8 | C17 | H171 | H172 | 117.7° | 117.8° |
| C17 | C8 | N4 | HN4 | 0.4° | 1.8° |
| C8 | C17 | N9 | HN9 | 103.5° | 103.8° |
| C8 | N4 | C16 | C24 | 76.0° | 83.4° |
| C8 | N4 | C16 | HN4 | 180.0° | 179.8° |
| C8 | N4 | C16 | H16 | 38.0° | 32.5° |
| N4 | C8 | C17 | N9 | 15.3° | 50.3° |
| N4 | C8 | C17 | H171 | 136.0° | 71.0° |
| N4 | C8 | C17 | H172 | 105.5° | 171.9° |
| O17 | C8 | N4 | C16 | 1.4° | 2.4° |
| O17 | C8 | C17 | N9 | 166.5° | 129.4° |
| O17 | C8 | C17 | H171 | 45.8° | 109.4° |
| O17 | C8 | C17 | H172 | 72.7° | 7.8° |
| O17 | C8 | N4 | HN4 | 178.6° | 177.9° |
| C37 | C9 | N8 | O8 | 179.5° | 179.0° |
| C37 | C9 | N8 | C34 | 0.7° | 4.0° |
| C9 | C37 | H371 | H372 | 120.0° | 120.0° |
| C9 | C37 | H371 | H373 | 120.0° | 120.2° |
| C9 | C37 | H372 | H373 | 120.0° | 120.0° |
| C37 | C9 | O8 | FE | 173.3° | 158.2° |
| C37 | C9 | N8 | O14 | 179.4° | 176.9° |
| C9 | N8 | C34 | C29 | 125.9° | 110.4° |
| C9 | N8 | C34 | O14 | 179.9° | 179.1° |
| C9 | N8 | C34 | H341 | 5.6° | 128.8° |
| C9 | N8 | C34 | H342 | 113.7° | 11.9° |
| N8 | C9 | C37 | H371 | 179.5° | 58.5° |
| N8 | C9 | C37 | H372 | 60.5° | 178.4° |
| N8 | C9 | C37 | H373 | 59.5° | 61.8° |
| N8 | C9 | O8 | FE | 7.3° | 22.7° |
| C9 | N8 | O14 | FE | 7.5° | 16.7° |
| O8 | C9 | N8 | C34 | 179.8° | 175.0° |
| O8 | C9 | C37 | H371 | 0.0° | 122.5° |
| O8 | C9 | C37 | H372 | 120.0° | 2.6° |
| O8 | C9 | C37 | H373 | 120.0° | 117.3° |
| C9 | O8 | FE | O3 | 120.2° | 113.1° |
| C9 | O8 | FE | O6 | 142.6° | 149.4° |
| C9 | O8 | FE | O10 | 64.6° | 31.1° |
| C9 | O8 | FE | O11 | 66.6° | 70.2° |
| C9 | O8 | FE | O14 | 8.5° | 24.1° |
| O8 | C9 | N8 | O14 | 0.1° | 4.0° |
| C18 | C10 | N1 | H10 | 108.6° | 118.3° |
| C10 | C18 | C25 | H181 | 120.5° | 121.9° |
| C10 | C18 | C25 | H182 | 120.5° | 123.9° |
| C10 | C18 | H181 | H182 | 118.3° | 115.3° |
| C10 | C18 | C25 | C30 | 148.2° | 114.5° |
| C10 | C18 | C25 | H251 | 91.6° | 9.7° |
| C10 | C18 | C25 | H252 | 28.1° | 123.0° |
| C18 | C10 | N1 | HN1 | 73.2° | 70.1° |
| N1 | C10 | C18 | C25 | 47.6° | 42.7° |
| N1 | C10 | C18 | H181 | 73.0° | 164.6° |
| N1 | C10 | C18 | H182 | 168.1° | 81.2° |
| H10 | C10 | C18 | C25 | 61.4° | 76.1° |
| H10 | C10 | C18 | H181 | 178.1° | 45.8° |
| H10 | C10 | C18 | H182 | 59.2° | 160.0° |
| H10 | C10 | N1 | HN1 | 178.2° | 171.7° |
| C38 | C11 | N2 | H11 | 118.1° | 115.2° |
| C11 | C38 | O18 | H381 | 120.2° | 120.9° |
| C11 | C38 | O18 | H382 | 120.2° | 120.9° |
| C11 | C38 | H381 | H382 | 119.3° | 119.2° |
| C38 | C11 | N2 | HN2 | 104.6° | 106.5° |
| C11 | C38 | O18 | H18 | 180.0° | 179.9° |
| N2 | C11 | C38 | O18 | 100.1° | 67.2° |
| N2 | C11 | C38 | H381 | 139.6° | 53.7° |
| N2 | C11 | C38 | H382 | 20.1° | 172.0° |
| H11 | C11 | C38 | O18 | 18.6° | 47.1° |
| H11 | C11 | C38 | H381 | 101.7° | 168.0° |
| H11 | C11 | C38 | H382 | 138.8° | 73.6° |
| H11 | C11 | N2 | HN2 | 13.5° | 8.8° |
| C21 | C13 | N3 | H13 | 115.7° | 119.7° |
| C13 | C21 | C27 | H211 | 120.8° | 122.3° |
| C13 | C21 | C27 | H212 | 120.8° | 123.5° |
| C13 | C21 | H211 | H212 | 117.4° | 115.0° |
| C13 | C21 | C27 | C32 | 75.6° | 83.0° |
| C13 | C21 | C27 | H271 | 164.0° | 40.5° |
| C13 | C21 | C27 | H272 | 44.8° | 154.1° |
| C21 | C13 | N3 | HN3 | 19.3° | 19.6° |
| N3 | C13 | C21 | C27 | 56.4° | 47.5° |
| N3 | C13 | C21 | H211 | 64.4° | 169.8° |
| N3 | C13 | C21 | H212 | 177.2° | 76.1° |
| H13 | C13 | C21 | C27 | 59.8° | 72.3° |
| H13 | C13 | C21 | H211 | 179.4° | 49.9° |
| H13 | C13 | C21 | H212 | 61.1° | 164.1° |
| H13 | C13 | N3 | HN3 | 134.9° | 139.3° |
| N7 | C14 | H141 | H142 | 118.8° | 117.6° |
| H141 | C14 | N7 | HN7 | 122.6° | 78.3° |
| H142 | C14 | N7 | HN7 | 118.2° | 165.6° |
| C24 | C16 | N4 | H16 | 114.0° | 116.0° |
| C16 | C24 | C29 | H241 | 120.7° | 122.2° |
| C16 | C24 | C29 | H242 | 120.7° | 122.4° |
| C16 | C24 | H241 | H242 | 118.0° | 116.0° |
| C16 | C24 | C29 | C34 | 173.7° | 170.1° |
| C16 | C24 | C29 | H291 | 65.9° | 47.7° |
| C16 | C24 | C29 | H292 | 53.4° | 67.7° |
| C24 | C16 | N4 | HN4 | 104.0° | 96.8° |
| N4 | C16 | C24 | C29 | 66.9° | 68.3° |
| N4 | C16 | C24 | H241 | 172.5° | 53.8° |
| N4 | C16 | C24 | H242 | 53.8° | 169.1° |
| H16 | C16 | C24 | C29 | 178.6° | 175.6° |
| H16 | C16 | C24 | H241 | 58.0° | 62.2° |
| H16 | C16 | C24 | H242 | 60.7° | 53.1° |
| H16 | C16 | N4 | HN4 | 142.0° | 147.2° |
| N9 | C17 | H171 | H172 | 117.6° | 118.7° |
| H171 | C17 | N9 | HN9 | 135.7° | 17.1° |
| H172 | C17 | N9 | HN9 | 17.2° | 134.8° |
| C25 | C18 | H181 | H182 | 118.3° | 115.3° |
| C18 | C25 | C30 | H251 | 120.2° | 125.0° |
| C18 | C25 | C30 | H252 | 120.2° | 122.7° |
| C18 | C25 | H251 | H252 | 119.5° | 114.7° |
| C18 | C25 | C30 | N5 | 83.0° | 22.7° |
| C18 | C25 | C30 | H301 | 37.3° | 144.6° |
| C18 | C25 | C30 | H302 | 156.7° | 100.8° |
| H181 | C18 | C25 | C30 | 27.7° | 123.5° |
| H181 | C18 | C25 | H251 | 147.9° | 112.2° |
| H181 | C18 | C25 | H252 | 92.5° | 1.0° |
| H182 | C18 | C25 | C30 | 91.2° | 9.4° |
| H182 | C18 | C25 | H251 | 29.0° | 133.6° |
| H182 | C18 | C25 | H252 | 148.6° | 113.2° |
| C27 | C21 | H211 | H212 | 117.5° | 115.2° |
| C21 | C27 | C32 | H271 | 120.4° | 123.8° |
| C21 | C27 | C32 | H272 | 120.4° | 123.2° |
| C21 | C27 | H271 | H272 | 118.7° | 115.0° |
| C21 | C27 | C32 | N6 | 40.3° | 39.2° |
| C21 | C27 | C32 | H321 | 160.8° | 82.8° |
| C21 | C27 | C32 | H322 | 80.3° | 162.1° |
| H211 | C21 | C27 | C32 | 45.2° | 154.7° |
| H211 | C21 | C27 | H271 | 75.3° | 81.8° |
| H211 | C21 | C27 | H272 | 165.6° | 31.8° |
| H212 | C21 | C27 | C32 | 163.6° | 40.5° |
| H212 | C21 | C27 | H271 | 43.1° | 164.1° |
| H212 | C21 | C27 | H272 | 76.0° | 82.4° |
| C29 | C24 | H241 | H242 | 118.0° | 116.2° |
| C24 | C29 | C34 | H291 | 120.3° | 123.0° |
| C24 | C29 | C34 | H292 | 120.3° | 122.5° |
| C24 | C29 | H291 | H292 | 119.0° | 116.5° |
| C24 | C29 | C34 | N8 | 54.1° | 69.4° |
| C24 | C29 | C34 | H341 | 66.3° | 169.4° |
| C24 | C29 | C34 | H342 | 174.5° | 53.7° |
| H241 | C24 | C29 | C34 | 53.1° | 67.7° |
| H241 | C24 | C29 | H291 | 173.4° | 169.9° |
| H241 | C24 | C29 | H292 | 67.3° | 54.5° |
| H242 | C24 | C29 | C34 | 65.6° | 47.7° |
| H242 | C24 | C29 | H291 | 54.7° | 74.7° |
| H242 | C24 | C29 | H292 | 174.0° | 169.9° |
| C30 | C25 | H251 | H252 | 119.4° | 113.6° |
| C25 | C30 | N5 | H301 | 120.3° | 121.5° |
| C25 | C30 | N5 | H302 | 120.3° | 122.8° |
| C25 | C30 | H301 | H302 | 119.1° | 115.4° |
| C25 | C30 | N5 | O10 | 22.2° | 76.5° |
| H251 | C25 | C30 | N5 | 156.8° | 102.3° |
| H251 | C25 | C30 | H301 | 82.9° | 19.6° |
| H251 | C25 | C30 | H302 | 36.5° | 134.2° |
| H252 | C25 | C30 | N5 | 37.1° | 145.4° |
| H252 | C25 | C30 | H301 | 157.4° | 92.7° |
| H252 | C25 | C30 | H302 | 83.1° | 21.9° |
| C32 | C27 | H271 | H272 | 118.7° | 114.2° |
| C27 | C32 | N6 | H321 | 120.5° | 121.4° |
| C27 | C32 | N6 | H322 | 120.6° | 122.3° |
| C27 | C32 | H321 | H322 | 118.4° | 116.0° |
| C27 | C32 | N6 | O11 | 82.8° | 93.8° |
| H271 | C27 | C32 | N6 | 80.1° | 163.0° |
| H271 | C27 | C32 | H321 | 40.4° | 41.0° |
| H271 | C27 | C32 | H322 | 159.3° | 74.1° |
| H272 | C27 | C32 | N6 | 160.7° | 84.0° |
| H272 | C27 | C32 | H321 | 78.7° | 154.0° |
| H272 | C27 | C32 | H322 | 40.2° | 38.9° |
| C34 | C29 | H291 | H292 | 119.0° | 115.4° |
| C29 | C34 | N8 | H341 | 120.4° | 120.8° |
| C29 | C34 | N8 | H342 | 120.4° | 122.3° |
| C29 | C34 | H341 | H342 | 118.9° | 116.5° |
| C29 | C34 | N8 | O14 | 53.9° | 70.5° |
| H291 | C29 | C34 | N8 | 174.5° | 53.6° |
| H291 | C29 | C34 | H341 | 54.1° | 67.6° |
| H291 | C29 | C34 | H342 | 65.2° | 176.7° |
| H292 | C29 | C34 | N8 | 66.2° | 168.1° |
| H292 | C29 | C34 | H341 | 173.4° | 46.9° |
| H292 | C29 | C34 | H342 | 54.1° | 68.8° |
| N5 | C30 | H301 | H302 | 119.1° | 117.5° |
| C30 | N5 | O10 | FE | 162.3° | 176.0° |
| H301 | C30 | N5 | O10 | 142.5° | 45.0° |
| H302 | C30 | N5 | O10 | 98.0° | 160.7° |
| N6 | C32 | H321 | H322 | 118.3° | 117.8° |
| C32 | N6 | O11 | FE | 159.9° | 161.9° |
| H321 | C32 | N6 | O11 | 156.7° | 27.6° |
| H322 | C32 | N6 | O11 | 37.8° | 143.9° |
| N8 | C34 | H341 | H342 | 118.8° | 118.7° |
| C34 | N8 | O14 | FE | 172.4° | 164.1° |
| H341 | C34 | N8 | O14 | 174.3° | 50.3° |
| H342 | C34 | N8 | O14 | 66.4° | 167.2° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
| H361 | C36 | H362 | H363 | 120.0° | 120.0° |
| H371 | C37 | H372 | H373 | 120.0° | 120.0° |
| O18 | C38 | H381 | H382 | 119.3° | 118.9° |
| H381 | C38 | O18 | H18 | 59.8° | 59.2° |
| H382 | C38 | O18 | H18 | 59.8° | 59.0° |
| O3 | FE | O6 | O8 | 90.7° | 100.4° |
| O3 | FE | O6 | O10 | 75.4° | 79.6° |
| O3 | FE | O6 | O11 | 169.4° | 173.6° |
| O3 | FE | O6 | O14 | 148.7° | 152.8° |
| O3 | FE | O8 | O10 | 55.6° | 82.0° |
| O3 | FE | O8 | O11 | 173.1° | 176.7° |
| O3 | FE | O8 | O14 | 111.8° | 89.0° |
| O3 | FE | O10 | O11 | 169.8° | 176.3° |
| O3 | FE | O10 | O14 | 113.6° | 89.5° |
| O3 | FE | O11 | O14 | 140.2° | 126.2° |
| O3 | FE | O10 | N5 | 19.1° | 5.7° |
| O3 | FE | O11 | N6 | 39.9° | 38.2° |
| O3 | FE | O14 | N8 | 94.8° | 120.8° |
| O6 | FE | O8 | O10 | 152.8° | 179.6° |
| O6 | FE | O8 | O11 | 76.0° | 79.2° |
| O6 | FE | O8 | O14 | 151.1° | 173.5° |
| O6 | FE | O10 | O11 | 80.5° | 79.4° |
| O6 | FE | O10 | O14 | 157.2° | 173.5° |
| O6 | FE | O11 | O14 | 157.6° | 175.5° |
| O6 | FE | O10 | N5 | 108.3° | 102.7° |
| O6 | FE | O11 | N6 | 22.3° | 20.1° |
| O6 | FE | O14 | N8 | 51.5° | 32.3° |
| O8 | FE | O10 | O11 | 131.0° | 101.1° |
| O8 | FE | O10 | O14 | 54.3° | 6.9° |
| O8 | FE | O11 | O14 | 75.3° | 79.6° |
| O8 | FE | O10 | N5 | 40.2° | 76.9° |
| O8 | FE | O11 | N6 | 104.6° | 116.0° |
| O8 | FE | O14 | N8 | 8.2° | 21.0° |
| O10 | FE | O11 | O14 | 84.3° | 97.2° |
| O10 | FE | O11 | N6 | 95.8° | 67.2° |
| O10 | FE | O14 | N8 | 165.9° | 159.4° |
| O11 | FE | O10 | N5 | 171.1° | 178.0° |
| O11 | FE | O14 | N8 | 93.4° | 65.3° |
| O14 | FE | O10 | N5 | 94.5° | 83.8° |
| O14 | FE | O11 | N6 | 179.9° | 164.4° |
