ZMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1A | doub | 1.22Å | 1.33Å | |
| C1 | O1B | sing | 1.35Å | 1.19Å | |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.32Å | 1.35Å | |
| C2 | O6 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | sing | 1.50Å | 1.50Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | NE | sing | 1.46Å | 1.46Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | N5 | sing | 1.46Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | C10 | sing | 1.35Å | 1.32Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C10 | O10 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| NE | CZ | sing | 1.37Å | 1.34Å | |
| CZ | NH1 | doub | 1.30Å | 1.33Å | |
| CZ | NH2 | sing | 1.38Å | 1.34Å | |
| NH1 | HNH1 | sing | 0.97Å | 1.00Å | |
| NH2 | HN21 | sing | 0.97Å | 1.00Å | |
| NH2 | HN22 | sing | 0.97Å | 1.00Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| NE | HNE | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 123.8° | 120.0° |
| O1A | C1 | C2 | 116.2° | 119.9° |
| O1B | C1 | C2 | 120.0° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 119.1° | 118.6° |
| C1 | C2 | O6 | 117.8° | 118.4° |
| C3 | C2 | O6 | 123.0° | 123.0° |
| C2 | C3 | C4 | 120.8° | 122.3° |
| C2 | C3 | H3 | 119.6° | 118.8° |
| C2 | O6 | C6 | 117.7° | 117.6° |
| C4 | C3 | H3 | 119.6° | 118.9° |
| C3 | C4 | C5 | 111.8° | 109.5° |
| C3 | C4 | NE | 118.6° | 109.5° |
| C3 | C4 | H4 | 105.5° | 109.5° |
| C5 | C4 | NE | 108.6° | 109.5° |
| C5 | C4 | H4 | 105.4° | 109.5° |
| C4 | C5 | N5 | 104.0° | 109.7° |
| C4 | C5 | C6 | 109.4° | 108.3° |
| C4 | C5 | H5 | 111.0° | 109.7° |
| NE | C4 | H4 | 105.9° | 109.5° |
| C4 | NE | CZ | 124.0° | 120.0° |
| C4 | NE | HNE | 118.0° | 120.0° |
| N5 | C5 | C6 | 109.5° | 109.7° |
| N5 | C5 | H5 | 111.9° | 109.7° |
| C5 | N5 | C10 | 123.5° | 120.1° |
| C5 | N5 | HN5 | 118.2° | 120.0° |
| C6 | C5 | H5 | 110.9° | 109.8° |
| C5 | C6 | O6 | 110.7° | 108.4° |
| C5 | C6 | C7 | 113.6° | 109.7° |
| C5 | C6 | H6 | 106.9° | 109.7° |
| C10 | N5 | HN5 | 118.2° | 120.0° |
| N5 | C10 | O10 | 123.3° | 120.0° |
| N5 | C10 | C11 | 115.7° | 120.0° |
| O10 | C10 | C11 | 120.6° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| O6 | C6 | C7 | 110.4° | 109.7° |
| O6 | C6 | H6 | 108.2° | 109.5° |
| C7 | C6 | H6 | 106.7° | 109.7° |
| C6 | C7 | O7 | 111.8° | 109.5° |
| C6 | C7 | C8 | 113.0° | 109.5° |
| C6 | C7 | H7 | 107.2° | 109.4° |
| O7 | C7 | C8 | 108.8° | 109.5° |
| O7 | C7 | H7 | 108.5° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C8 | C7 | H7 | 107.3° | 109.5° |
| C7 | C8 | O8 | 107.3° | 109.5° |
| C7 | C8 | C9 | 114.4° | 109.5° |
| C7 | C8 | H8 | 107.9° | 109.5° |
| O8 | C8 | C9 | 110.1° | 109.4° |
| O8 | C8 | H8 | 109.4° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.1° |
| C9 | C8 | H8 | 107.7° | 109.4° |
| C8 | C9 | O9 | 112.4° | 109.5° |
| C8 | C9 | H91 | 108.7° | 109.5° |
| C8 | C9 | H92 | 108.7° | 109.5° |
| O9 | C9 | H91 | 108.7° | 109.5° |
| O9 | C9 | H92 | 108.7° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| H91 | C9 | H92 | 109.4° | 109.5° |
| NE | CZ | NH1 | 119.8° | 120.0° |
| NE | CZ | NH2 | 119.7° | 120.0° |
| CZ | NE | HNE | 118.0° | 120.0° |
| NH1 | CZ | NH2 | 120.4° | 120.0° |
| CZ | NH1 | HNH1 | 112.0° | 120.0° |
| CZ | NH2 | HN21 | 120.0° | 119.9° |
| CZ | NH2 | HN22 | 120.0° | 120.0° |
| HN21 | NH2 | HN22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 177.6° | 179.7° |
| O1A | C1 | C2 | C3 | 179.3° | 0.0° |
| O1A | C1 | C2 | O6 | 0.2° | 179.8° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O1B | C1 | C2 | C3 | 1.6° | 179.7° |
| O1B | C1 | C2 | O6 | 177.6° | 0.5° |
| C1 | C2 | C3 | O6 | 179.1° | 179.8° |
| C1 | C2 | C3 | C4 | 179.6° | 179.6° |
| C1 | C2 | C3 | H3 | 0.4° | 0.4° |
| C1 | C2 | O6 | C6 | 162.8° | 163.6° |
| C2 | C1 | O1B | HO1B | 177.6° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 13.5° | 17.5° |
| C2 | C3 | C4 | NE | 140.9° | 137.6° |
| C2 | C3 | C4 | H4 | 100.6° | 102.5° |
| C3 | C2 | O6 | C6 | 16.3° | 16.2° |
| O6 | C2 | C3 | C4 | 1.3° | 0.2° |
| O6 | C2 | C3 | H3 | 178.7° | 179.8° |
| C2 | O6 | C6 | C5 | 46.7° | 47.5° |
| C2 | O6 | C6 | C7 | 173.4° | 167.3° |
| C2 | O6 | C6 | H6 | 70.1° | 72.2° |
| C3 | C4 | C5 | NE | 132.7° | 120.0° |
| C3 | C4 | C5 | H4 | 114.2° | 120.0° |
| C3 | C4 | NE | H4 | 118.2° | 120.0° |
| C3 | C4 | C5 | N5 | 158.7° | 166.9° |
| C3 | C4 | C5 | C6 | 41.8° | 47.2° |
| C3 | C4 | C5 | H5 | 80.9° | 72.6° |
| C3 | C4 | NE | CZ | 123.7° | 85.0° |
| C3 | C4 | NE | HNE | 56.3° | 95.0° |
| H3 | C3 | C4 | C5 | 166.6° | 162.4° |
| H3 | C3 | C4 | NE | 39.1° | 42.4° |
| H3 | C3 | C4 | H4 | 79.3° | 77.6° |
| C5 | C4 | NE | H4 | 112.8° | 120.0° |
| C4 | C5 | N5 | C6 | 116.9° | 118.8° |
| C4 | C5 | N5 | H5 | 119.9° | 120.5° |
| C4 | C5 | C6 | H5 | 122.8° | 119.7° |
| C4 | C5 | N5 | C10 | 116.9° | 85.0° |
| C4 | C5 | N5 | HN5 | 63.1° | 95.1° |
| C4 | C5 | C6 | O6 | 59.1° | 62.8° |
| C4 | C5 | C6 | C7 | 175.9° | 177.3° |
| C4 | C5 | C6 | H6 | 58.5° | 56.7° |
| C5 | C4 | NE | CZ | 107.3° | 155.0° |
| C5 | C4 | NE | HNE | 72.7° | 25.0° |
| NE | C4 | C5 | N5 | 68.6° | 73.1° |
| NE | C4 | C5 | C6 | 174.5° | 167.2° |
| NE | C4 | C5 | H5 | 51.8° | 47.4° |
| C4 | NE | CZ | HNE | 180.0° | 180.0° |
| C4 | NE | CZ | NH1 | 14.4° | 0.0° |
| C4 | NE | CZ | NH2 | 165.9° | 180.0° |
| H4 | C4 | C5 | N5 | 44.5° | 46.9° |
| H4 | C4 | C5 | C6 | 72.3° | 72.8° |
| H4 | C4 | C5 | H5 | 165.0° | 167.4° |
| H4 | C4 | NE | CZ | 5.5° | 35.0° |
| H4 | C4 | NE | HNE | 174.5° | 145.0° |
| N5 | C5 | C6 | H5 | 123.9° | 120.6° |
| C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
| C5 | N5 | C10 | O10 | 5.2° | 0.1° |
| C5 | N5 | C10 | C11 | 167.4° | 180.0° |
| N5 | C5 | C6 | O6 | 172.5° | 177.5° |
| N5 | C5 | C6 | C7 | 62.5° | 57.6° |
| N5 | C5 | C6 | H6 | 54.9° | 63.0° |
| C6 | C5 | N5 | C10 | 126.2° | 156.2° |
| C6 | C5 | N5 | HN5 | 53.7° | 23.8° |
| C5 | C6 | O6 | C7 | 126.7° | 119.8° |
| C5 | C6 | O6 | H6 | 116.8° | 119.7° |
| C5 | C6 | C7 | H6 | 117.5° | 120.6° |
| C5 | C6 | C7 | O7 | 64.0° | 55.0° |
| C5 | C6 | C7 | C8 | 172.8° | 175.0° |
| C5 | C6 | C7 | H7 | 54.7° | 65.0° |
| H5 | C5 | N5 | C10 | 2.9° | 35.5° |
| H5 | C5 | N5 | HN5 | 177.0° | 144.4° |
| H5 | C5 | C6 | O6 | 63.6° | 56.9° |
| H5 | C5 | C6 | C7 | 61.3° | 62.9° |
| H5 | C5 | C6 | H6 | 178.7° | 176.4° |
| N5 | C10 | O10 | C11 | 172.3° | 179.9° |
| N5 | C10 | C11 | H111 | 172.8° | 0.0° |
| N5 | C10 | C11 | H112 | 67.2° | 120.0° |
| N5 | C10 | C11 | H113 | 52.9° | 120.0° |
| HN5 | N5 | C10 | O10 | 174.8° | NaN° |
| HN5 | N5 | C10 | C11 | 12.6° | 0.1° |
| O10 | C10 | C11 | H111 | 0.0° | 180.0° |
| O10 | C10 | C11 | H112 | 120.0° | 60.1° |
| O10 | C10 | C11 | H113 | 120.0° | 59.9° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| O6 | C6 | C7 | H6 | 117.4° | 120.3° |
| O6 | C6 | C7 | O7 | 61.0° | 64.1° |
| O6 | C6 | C7 | C8 | 62.2° | 55.9° |
| O6 | C6 | C7 | H7 | 179.8° | 176.0° |
| C6 | C7 | O7 | C8 | 125.5° | 120.0° |
| C6 | C7 | O7 | H7 | 118.0° | 119.9° |
| C6 | C7 | C8 | H7 | 117.9° | 120.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.1° |
| C6 | C7 | C8 | O8 | 57.7° | 60.0° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 60.0° | 60.0° |
| H6 | C6 | C7 | O7 | 178.4° | 175.6° |
| H6 | C6 | C7 | C8 | 55.3° | 64.4° |
| H6 | C6 | C7 | H7 | 62.8° | 55.7° |
| O7 | C7 | C8 | H7 | 117.3° | 120.0° |
| O7 | C7 | C8 | O8 | 177.5° | 180.0° |
| O7 | C7 | C8 | C9 | 55.1° | 60.0° |
| O7 | C7 | C8 | H8 | 64.8° | 60.0° |
| C8 | C7 | O7 | HO7 | 54.4° | 60.0° |
| C7 | C8 | O8 | C9 | 125.1° | 120.0° |
| C7 | C8 | O8 | H8 | 116.8° | 120.1° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | O9 | 68.4° | 175.0° |
| C7 | C8 | C9 | H91 | 171.1° | 55.0° |
| C7 | C8 | C9 | H92 | 52.0° | 65.0° |
| H7 | C7 | O7 | HO7 | 62.0° | 180.0° |
| H7 | C7 | C8 | O8 | 60.2° | 59.9° |
| H7 | C7 | C8 | C9 | 62.2° | 60.0° |
| H7 | C7 | C8 | H8 | 178.0° | 180.0° |
| O8 | C8 | C9 | H8 | 119.2° | 120.0° |
| O8 | C8 | C9 | O9 | 52.5° | 65.0° |
| O8 | C8 | C9 | H91 | 68.0° | 175.0° |
| O8 | C8 | C9 | H92 | 172.9° | 55.0° |
| C9 | C8 | O8 | HO8 | 54.9° | 60.0° |
| C8 | C9 | O9 | H91 | 120.5° | 120.1° |
| C8 | C9 | O9 | H92 | 120.5° | 120.0° |
| C8 | C9 | H91 | H92 | 118.6° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| H8 | C8 | O8 | HO8 | 63.2° | 179.9° |
| H8 | C8 | C9 | O9 | 171.6° | 55.0° |
| H8 | C8 | C9 | H91 | 51.2° | 65.0° |
| H8 | C8 | C9 | H92 | 67.9° | 175.0° |
| O9 | C9 | H91 | H92 | 118.6° | 120.0° |
| H91 | C9 | O9 | HO9 | 59.5° | 59.9° |
| H92 | C9 | O9 | HO9 | 59.6° | 60.0° |
| NE | CZ | NH1 | NH2 | 179.7° | 179.9° |
| NE | CZ | NH1 | HNH1 | 179.7° | 180.0° |
| NE | CZ | NH2 | HN21 | 179.7° | 0.1° |
| NE | CZ | NH2 | HN22 | 0.2° | 180.0° |
| NH1 | CZ | NH2 | HN21 | 0.0° | 180.0° |
| NH1 | CZ | NH2 | HN22 | 180.0° | 0.1° |
| NH1 | CZ | NE | HNE | 165.6° | 180.0° |
| NH2 | CZ | NH1 | HNH1 | 0.0° | 0.1° |
| CZ | NH2 | HN21 | HN22 | 180.0° | 179.9° |
| NH2 | CZ | NE | HNE | 14.1° | 0.0° |
