A1MB8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2A | C2 | sing | 1.51Å | 1.39Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.39Å | Aromatic |
| O3 | C3 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.39Å | |
| C4 | C4A | sing | 1.51Å | 1.41Å | |
| C5A | O4P | sing | 1.43Å | 1.43Å | |
| OXT | C | doub | 1.21Å | 1.22Å | |
| C4A | N | sing | 1.47Å | 1.47Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| C | O | sing | 1.34Å | 1.24Å | |
| O4P | P | sing | 1.61Å | 1.58Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| CB | C22 | sing | 1.51Å | 1.39Å | |
| O2P | P | doub | 1.48Å | 1.46Å | |
| C22 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| P | O1P | sing | 1.61Å | 1.46Å | |
| P | O3P | sing | 1.61Å | 1.47Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| CB | H1 | sing | 1.09Å | 1.10Å | |
| CB | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| O3P | H7 | sing | 0.97Å | 0.95Å | |
| O1P | H8 | sing | 0.97Å | 0.95Å | |
| C5A | H9 | sing | 1.09Å | 1.10Å | |
| C5A | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C2A | H12 | sing | 1.09Å | 1.10Å | |
| C2A | H13 | sing | 1.09Å | 1.10Å | |
| C2A | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C4A | H16 | sing | 1.09Å | 1.10Å | |
| C4A | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C2 | N1 | 119.4° | 119.7° |
| C2A | C2 | C3 | 121.0° | 119.7° |
| C2 | C2A | H12 | 109.5° | 109.5° |
| C2 | C2A | H13 | 109.5° | 109.4° |
| C2 | C2A | H14 | 109.5° | 109.5° |
| N1 | C2 | C3 | 119.6° | 120.6° |
| C2 | N1 | C6 | 120.1° | 121.8° |
| C2 | C3 | O3 | 117.7° | 120.4° |
| C2 | C3 | C4 | 122.6° | 119.1° |
| N1 | C6 | C5 | 120.8° | 120.9° |
| N1 | C6 | H11 | 119.6° | 119.5° |
| O3 | C3 | C4 | 119.8° | 120.5° |
| C3 | O3 | H15 | 109.5° | 114.0° |
| C3 | C4 | C5 | 116.9° | 118.3° |
| C3 | C4 | C4A | 124.3° | 120.8° |
| C6 | C5 | C4 | 120.1° | 119.3° |
| C6 | C5 | C5A | 119.4° | 120.4° |
| C5 | C6 | H11 | 119.6° | 119.6° |
| C4 | C5 | C5A | 120.5° | 120.4° |
| C5 | C4 | C4A | 118.7° | 120.8° |
| C5 | C5A | O4P | 109.9° | 109.5° |
| C5 | C5A | H9 | 109.4° | 109.5° |
| C5 | C5A | H10 | 109.3° | 109.5° |
| C4 | C4A | N | 114.7° | 109.5° |
| C4 | C4A | H16 | 108.1° | 109.4° |
| C4 | C4A | H17 | 108.2° | 109.4° |
| C5A | O4P | P | 120.1° | 123.0° |
| O4P | C5A | H9 | 109.4° | 109.4° |
| O4P | C5A | H10 | 109.4° | 109.5° |
| OXT | C | CA | 115.1° | 120.0° |
| OXT | C | O | 125.3° | 120.0° |
| C4A | N | CA | 115.4° | 111.0° |
| C4A | N | H4 | 107.9° | 111.0° |
| N | C4A | H16 | 108.1° | 109.5° |
| N | C4A | H17 | 108.1° | 109.5° |
| N | CA | C | 108.9° | 109.5° |
| N | CA | CB | 111.5° | 109.5° |
| N | CA | H3 | 108.7° | 109.4° |
| CA | N | H4 | 108.0° | 110.9° |
| C | CA | CB | 112.1° | 109.5° |
| CA | C | O | 119.5° | 120.0° |
| C | CA | H3 | 107.7° | 109.4° |
| CA | CB | C22 | 110.3° | 109.5° |
| CA | CB | H1 | 109.3° | 109.5° |
| CA | CB | H2 | 109.3° | 109.4° |
| CB | CA | H3 | 107.9° | 109.5° |
| C | O | H6 | 109.5° | 117.0° |
| O4P | P | O2P | 101.8° | 109.5° |
| O4P | P | O1P | 102.2° | 109.5° |
| O4P | P | O3P | 104.3° | 109.5° |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C24 | C23 | H18 | 120.1° | 120.0° |
| C23 | C24 | H19 | 120.0° | 120.0° |
| C23 | C22 | CB | 120.1° | 120.0° |
| C23 | C22 | C27 | 120.1° | 120.0° |
| C22 | C23 | H18 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C25 | C24 | H19 | 120.0° | 120.0° |
| C24 | C25 | H20 | 120.0° | 120.1° |
| CB | C22 | C27 | 119.8° | 120.0° |
| C22 | CB | H1 | 109.3° | 109.5° |
| C22 | CB | H2 | 109.3° | 109.5° |
| O2P | P | O1P | 116.1° | 109.5° |
| O2P | P | O3P | 114.4° | 109.5° |
| C22 | C27 | C26 | 120.2° | 120.0° |
| C22 | C27 | H22 | 119.9° | 120.0° |
| O1P | P | O3P | 115.2° | 109.4° |
| P | O1P | H8 | 109.5° | 114.0° |
| P | O3P | H7 | 109.5° | 114.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C26 | C25 | H20 | 119.9° | 120.0° |
| C25 | C26 | H21 | 120.1° | 120.0° |
| C27 | C26 | H21 | 120.1° | 120.0° |
| C26 | C27 | H22 | 119.9° | 120.0° |
| H1 | CB | H2 | 109.5° | 109.4° |
| H9 | C5A | H10 | 109.5° | 109.5° |
| H12 | C2A | H13 | 109.5° | 109.5° |
| H12 | C2A | H14 | 109.4° | 109.5° |
| H13 | C2A | H14 | 109.5° | 109.5° |
| H16 | C4A | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C2 | N1 | C3 | 179.9° | 180.0° |
| C2A | C2 | N1 | C6 | 180.0° | 179.9° |
| C2A | C2 | C3 | O3 | 0.3° | 0.0° |
| C2A | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C2A | H12 | H13 | 120.0° | 120.0° |
| C2 | C2A | H12 | H14 | 120.0° | 120.0° |
| C2 | C2A | H13 | H14 | 120.0° | 120.0° |
| N1 | C2 | C3 | O3 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | H11 | 179.8° | 180.0° |
| N1 | C2 | C2A | H12 | 0.0° | 90.0° |
| N1 | C2 | C2A | H13 | 120.0° | 150.0° |
| N1 | C2 | C2A | H14 | 120.0° | 30.0° |
| C3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | C3 | O3 | C4 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | C4A | 179.2° | 179.8° |
| C3 | C2 | C2A | H12 | 179.9° | 89.9° |
| C3 | C2 | C2A | H13 | 59.9° | 30.1° |
| C3 | C2 | C2A | H14 | 60.1° | 150.0° |
| C2 | C3 | O3 | H15 | 180.0° | 90.1° |
| N1 | C6 | C5 | H11 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.4° | 0.1° |
| N1 | C6 | C5 | C5A | 179.9° | 179.8° |
| O3 | C3 | C4 | C5 | 179.6° | 180.0° |
| O3 | C3 | C4 | C4A | 0.5° | 0.2° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | C4A | 179.2° | 179.8° |
| C3 | C4 | C5 | C5A | 179.9° | 179.7° |
| C3 | C4 | C4A | N | 20.4° | 90.3° |
| C4 | C3 | O3 | H15 | 0.3° | 90.0° |
| C3 | C4 | C4A | H16 | 141.1° | 149.7° |
| C3 | C4 | C4A | H17 | 100.4° | 29.8° |
| C6 | C5 | C4 | C5A | 179.7° | 179.7° |
| C6 | C5 | C4 | C4A | 179.5° | 179.8° |
| C6 | C5 | C5A | O4P | 83.7° | 0.3° |
| C6 | C5 | C5A | H9 | 36.4° | 119.7° |
| C6 | C5 | C5A | H10 | 156.2° | 120.3° |
| C4 | C5 | C5A | O4P | 96.1° | 180.0° |
| C5 | C4 | C4A | N | 160.5° | 90.0° |
| C4 | C5 | C5A | H9 | 143.9° | 60.0° |
| C4 | C5 | C5A | H10 | 24.0° | 60.0° |
| C4 | C5 | C6 | H11 | 179.6° | 180.0° |
| C5 | C4 | C4A | H16 | 39.7° | 30.0° |
| C5 | C4 | C4A | H17 | 78.7° | 150.0° |
| C5A | C5 | C4 | C4A | 0.7° | 0.0° |
| C5 | C5A | O4P | H9 | 120.1° | 120.0° |
| C5 | C5A | O4P | H10 | 120.1° | 120.0° |
| C5 | C5A | O4P | P | 158.8° | 180.0° |
| C5 | C5A | H9 | H10 | 119.8° | 120.0° |
| C5A | C5 | C6 | H11 | 0.1° | 0.3° |
| C4 | C4A | N | H16 | 120.8° | 120.0° |
| C4 | C4A | N | H17 | 120.8° | 120.0° |
| C4 | C4A | N | CA | 147.7° | 180.0° |
| C4 | C4A | N | H4 | 26.9° | 56.0° |
| C4 | C4A | H16 | H17 | 117.6° | 119.9° |
| C5A | O4P | P | O2P | 66.9° | 55.0° |
| C5A | O4P | P | O1P | 53.4° | 65.1° |
| C5A | O4P | P | O3P | 173.8° | 175.0° |
| O4P | C5A | H9 | H10 | 119.8° | 120.0° |
| OXT | C | CA | N | 22.2° | 0.0° |
| OXT | C | CA | O | 178.9° | 180.0° |
| OXT | C | CA | CB | 146.0° | 120.0° |
| OXT | C | CA | H3 | 95.5° | 120.0° |
| OXT | C | O | H6 | 0.0° | 0.0° |
| C4A | N | CA | H4 | 120.8° | 124.0° |
| C4A | N | CA | C | 175.0° | 84.9° |
| C4A | N | CA | CB | 60.8° | 155.0° |
| C4A | N | CA | H3 | 57.9° | 35.0° |
| N | C4A | H16 | H17 | 117.6° | 120.0° |
| N | CA | C | CB | 123.8° | 120.1° |
| N | CA | C | H3 | 117.7° | 119.9° |
| N | CA | CB | H3 | 119.2° | 120.0° |
| N | CA | C | O | 158.9° | 180.0° |
| N | CA | CB | C22 | 154.8° | 64.9° |
| N | CA | CB | H1 | 85.1° | 175.0° |
| N | CA | CB | H2 | 34.7° | 55.0° |
| CA | N | C4A | H16 | 91.5° | 60.0° |
| CA | N | C4A | H17 | 27.0° | 60.0° |
| C | CA | CB | H3 | 118.4° | 120.0° |
| C | CA | CB | C22 | 82.9° | 175.0° |
| C | CA | CB | H1 | 37.2° | 55.0° |
| C | CA | CB | H2 | 157.0° | 65.0° |
| C | CA | N | H4 | 54.2° | 39.0° |
| CA | C | O | H6 | 178.8° | 179.9° |
| CB | CA | C | O | 35.1° | 60.0° |
| CA | CB | C22 | C23 | 54.3° | 89.7° |
| CA | CB | C22 | H1 | 120.1° | 120.1° |
| CA | CB | C22 | H2 | 120.1° | 120.0° |
| CA | CB | C22 | C27 | 125.6° | 90.0° |
| CA | CB | H1 | H2 | 119.6° | 120.0° |
| CB | CA | N | H4 | 178.3° | 81.0° |
| O | C | CA | H3 | 83.4° | 60.0° |
| O4P | P | O2P | O1P | 110.1° | 120.0° |
| O4P | P | O2P | O3P | 111.9° | 120.0° |
| O4P | P | O1P | O3P | 112.5° | 120.0° |
| O4P | P | O3P | H7 | 110.3° | 180.0° |
| O4P | P | O1P | H8 | 109.8° | 60.0° |
| P | O4P | C5A | H9 | 81.1° | 60.0° |
| P | O4P | C5A | H10 | 38.8° | 60.0° |
| C24 | C23 | C22 | H18 | 180.0° | 179.9° |
| C23 | C24 | C25 | H19 | 180.0° | 180.0° |
| C24 | C23 | C22 | CB | 180.0° | 180.0° |
| C24 | C23 | C22 | C27 | 0.0° | 0.3° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H20 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | CB | C27 | 180.0° | 179.8° |
| C23 | C22 | C27 | C26 | 0.1° | 0.5° |
| C23 | C22 | CB | H1 | 174.4° | 150.2° |
| C23 | C22 | CB | H2 | 65.8° | 30.3° |
| C22 | C23 | C24 | H19 | 179.9° | 180.0° |
| C23 | C22 | C27 | H22 | 179.9° | 179.8° |
| C24 | C25 | C26 | H20 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.2° | 0.2° |
| C25 | C24 | C23 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | H21 | 179.8° | 180.0° |
| CB | C22 | C27 | C26 | 179.9° | 179.8° |
| C22 | CB | H1 | H2 | 119.6° | 120.0° |
| C22 | CB | CA | H3 | 35.5° | 55.0° |
| CB | C22 | C23 | H18 | 0.0° | 0.0° |
| CB | C22 | C27 | H22 | 0.1° | 0.0° |
| O2P | P | O1P | O3P | 137.8° | 120.0° |
| O2P | P | O3P | H7 | 0.0° | 60.0° |
| O2P | P | O1P | H8 | 0.0° | 180.0° |
| C22 | C27 | C26 | C25 | 0.2° | 0.4° |
| C22 | C27 | C26 | H22 | 180.0° | 179.8° |
| C27 | C22 | CB | H1 | 5.5° | 30.0° |
| C27 | C22 | CB | H2 | 114.2° | 150.0° |
| C27 | C22 | C23 | H18 | 180.0° | 179.8° |
| C22 | C27 | C26 | H21 | 179.8° | 179.8° |
| O1P | P | O3P | H7 | 138.5° | 60.0° |
| O3P | P | O1P | H8 | 137.8° | 60.0° |
| C25 | C26 | C27 | H21 | 180.0° | 179.8° |
| C26 | C25 | C24 | H19 | 179.9° | 180.0° |
| C25 | C26 | C27 | H22 | 179.8° | 179.8° |
| C27 | C26 | C25 | H20 | 179.8° | 179.8° |
| H1 | CB | CA | H3 | 155.7° | 65.0° |
| H2 | CB | CA | H3 | 84.6° | 175.0° |
| H3 | CA | N | H4 | 62.9° | 159.0° |
| H4 | N | C4A | H16 | 147.6° | 63.9° |
| H4 | N | C4A | H17 | 93.9° | 176.1° |
| H12 | C2A | H13 | H14 | 120.0° | 120.0° |
| H18 | C23 | C24 | H19 | 0.0° | 0.0° |
| H19 | C24 | C25 | H20 | 0.1° | 0.1° |
| H20 | C25 | C26 | H21 | 0.2° | 0.1° |
| H21 | C26 | C27 | H22 | 0.2° | 0.0° |
