Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | C3A | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C7A | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | C1Q | sing | 1.46Å | 1.49Å | |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C7A | C3A | doub | 1.40Å | 1.38Å | Aromatic |
| C7A | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3A | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| PN | OP1 | doub | 1.48Å | 1.49Å | |
| PN | OP2 | sing | 1.61Å | 1.48Å | |
| PN | OP3 | sing | 1.61Å | 1.47Å | |
| PN | O6Q | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| O6Q | C5Q | sing | 1.43Å | 1.46Å | |
| C5Q | C4Q | sing | 1.53Å | 1.51Å | |
| C5Q | HC51 | sing | 1.09Å | 1.12Å | |
| C5Q | HC52 | sing | 1.09Å | 1.12Å | |
| C4Q | O5Q | sing | 1.44Å | 1.46Å | |
| C4Q | C3Q | sing | 1.55Å | 1.51Å | |
| C4Q | HC4Q | sing | 1.09Å | 1.11Å | |
| O5Q | C1Q | sing | 1.43Å | 1.41Å | |
| C3Q | O3Q | sing | 1.43Å | 1.42Å | |
| C3Q | C2Q | sing | 1.55Å | 1.53Å | |
| C3Q | HC3Q | sing | 1.09Å | 1.12Å | |
| O3Q | HO3Q | sing | 0.97Å | 0.95Å | |
| C2Q | O2Q | sing | 1.43Å | 1.44Å | |
| C2Q | C1Q | sing | 1.54Å | 1.52Å | |
| C2Q | HC2Q | sing | 1.09Å | 1.12Å | |
| O2Q | HO2Q | sing | 0.97Å | 0.95Å | |
| C1Q | H1Q1 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C3A | 106.4° | 109.6° |
| N3 | C2 | N1 | 114.3° | 110.1° |
| N3 | C2 | H21 | 122.7° | 125.0° |
| N3 | C3A | C7A | 106.9° | 106.9° |
| N3 | C3A | C4 | 132.1° | 133.6° |
| C2 | N1 | C7A | 102.9° | 107.3° |
| C2 | N1 | C1Q | 128.7° | 126.3° |
| N1 | C2 | H21 | 123.0° | 124.9° |
| C7A | N1 | C1Q | 128.4° | 126.4° |
| N1 | C7A | C3A | 109.5° | 106.1° |
| N1 | C7A | C7 | 131.1° | 134.1° |
| N1 | C1Q | O5Q | 114.6° | 109.9° |
| N1 | C1Q | C2Q | 116.1° | 109.8° |
| N1 | C1Q | H1Q1 | 99.1° | 109.8° |
| C3A | C7A | C7 | 119.5° | 119.8° |
| C7A | C3A | C4 | 121.0° | 119.5° |
| C7A | C7 | C6 | 119.9° | 119.7° |
| C7A | C7 | H71 | 120.5° | 120.1° |
| C3A | C4 | C5 | 119.7° | 119.9° |
| C3A | C4 | H41 | 120.6° | 120.1° |
| C5 | C4 | H41 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.7° |
| C4 | C5 | C8 | 120.2° | 119.7° |
| C6 | C5 | C8 | 120.1° | 119.6° |
| C5 | C6 | C7 | 120.1° | 120.4° |
| C5 | C6 | C9 | 119.8° | 119.8° |
| C5 | C8 | H81 | 120.2° | 109.5° |
| C5 | C8 | H82 | 108.3° | 109.5° |
| C5 | C8 | H83 | 108.3° | 109.5° |
| C7 | C6 | C9 | 120.1° | 119.8° |
| C6 | C7 | H71 | 119.6° | 120.1° |
| C6 | C9 | H91 | 119.8° | 109.4° |
| C6 | C9 | H92 | 108.5° | 109.5° |
| C6 | C9 | H93 | 108.5° | 109.5° |
| H81 | C8 | H82 | 108.4° | 109.5° |
| H81 | C8 | H83 | 108.4° | 109.5° |
| H82 | C8 | H83 | 101.6° | 109.4° |
| H91 | C9 | H92 | 108.5° | 109.4° |
| H91 | C9 | H93 | 108.6° | 109.5° |
| H92 | C9 | H93 | 101.5° | 109.5° |
| OP1 | PN | OP2 | 115.1° | 109.4° |
| OP1 | PN | OP3 | 111.7° | 109.5° |
| OP1 | PN | O6Q | 106.4° | 109.5° |
| OP2 | PN | OP3 | 116.9° | 109.5° |
| OP2 | PN | O6Q | 107.4° | 109.5° |
| PN | OP2 | HOP2 | 115.1° | 106.9° |
| OP3 | PN | O6Q | 97.0° | 109.6° |
| PN | OP3 | HOP3 | 111.7° | 106.8° |
| PN | O6Q | C5Q | 121.6° | 106.8° |
| O6Q | C5Q | C4Q | 109.4° | 109.5° |
| O6Q | C5Q | HC51 | 112.2° | 109.5° |
| O6Q | C5Q | HC52 | 112.2° | 109.4° |
| C4Q | C5Q | HC51 | 112.3° | 109.5° |
| C4Q | C5Q | HC52 | 112.2° | 109.4° |
| C5Q | C4Q | O5Q | 111.7° | 110.3° |
| C5Q | C4Q | C3Q | 115.9° | 110.4° |
| C5Q | C4Q | HC4Q | 101.7° | 110.3° |
| HC51 | C5Q | HC52 | 98.2° | 109.4° |
| O5Q | C4Q | C3Q | 104.0° | 105.1° |
| O5Q | C4Q | HC4Q | 114.2° | 110.3° |
| C4Q | O5Q | C1Q | 111.1° | 110.0° |
| C3Q | C4Q | HC4Q | 109.8° | 110.3° |
| C4Q | C3Q | O3Q | 113.0° | 111.1° |
| C4Q | C3Q | C2Q | 98.1° | 101.0° |
| C4Q | C3Q | HC3Q | 114.5° | 111.1° |
| O5Q | C1Q | C2Q | 103.1° | 107.7° |
| O5Q | C1Q | H1Q1 | 113.0° | 109.9° |
| O3Q | C3Q | C2Q | 109.3° | 111.2° |
| O3Q | C3Q | HC3Q | 104.4° | 111.0° |
| C3Q | O3Q | HO3Q | 112.9° | 106.8° |
| C2Q | C3Q | HC3Q | 117.9° | 111.1° |
| C3Q | C2Q | O2Q | 107.3° | 110.9° |
| C3Q | C2Q | C1Q | 103.8° | 102.1° |
| C3Q | C2Q | HC2Q | 115.0° | 110.8° |
| O2Q | C2Q | C1Q | 111.0° | 111.0° |
| O2Q | C2Q | HC2Q | 108.2° | 110.8° |
| C2Q | O2Q | HO2Q | 107.3° | 106.7° |
| C1Q | C2Q | HC2Q | 111.5° | 111.0° |
| C2Q | C1Q | H1Q1 | 111.4° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N1 | H21 | 180.0° | 179.9° |
| N3 | C2 | N1 | C7A | 2.1° | 0.1° |
| N3 | C2 | N1 | C1Q | 177.2° | 180.0° |
| C2 | N3 | C3A | C7A | 0.1° | 0.0° |
| C2 | N3 | C3A | C4 | 179.0° | 180.0° |
| C3A | N3 | C2 | N1 | 1.3° | 0.1° |
| N3 | C3A | C7A | N1 | 1.4° | 0.0° |
| C3A | N3 | C2 | H21 | 178.7° | 180.0° |
| N3 | C3A | C7A | C4 | 179.2° | 180.0° |
| N3 | C3A | C7A | C7 | 178.0° | 179.9° |
| N3 | C3A | C4 | C5 | 178.6° | 180.0° |
| N3 | C3A | C4 | H41 | 1.4° | 0.0° |
| C2 | N1 | C7A | C1Q | 179.3° | 179.9° |
| C2 | N1 | C7A | C3A | 2.1° | 0.1° |
| C2 | N1 | C7A | C7 | 177.2° | 179.9° |
| C2 | N1 | C1Q | O5Q | 166.8° | 28.4° |
| C2 | N1 | C1Q | C2Q | 46.7° | 89.8° |
| C2 | N1 | C1Q | H1Q1 | 72.6° | 149.4° |
| C7A | N1 | C2 | H21 | 177.9° | 180.0° |
| N1 | C7A | C3A | C7 | 179.4° | 179.9° |
| N1 | C7A | C3A | C4 | 177.9° | 179.9° |
| N1 | C7A | C7 | C6 | 178.9° | 179.9° |
| N1 | C7A | C7 | H71 | 1.0° | 0.1° |
| C7A | N1 | C1Q | O5Q | 14.1° | 151.7° |
| C7A | N1 | C1Q | C2Q | 134.2° | 90.1° |
| C7A | N1 | C1Q | H1Q1 | 106.5° | 30.8° |
| C1Q | N1 | C2 | H21 | 2.8° | 0.1° |
| C1Q | N1 | C7A | C3A | 177.2° | 180.0° |
| C1Q | N1 | C7A | C7 | 3.5° | 0.2° |
| N1 | C1Q | O5Q | C4Q | 121.8° | 117.8° |
| N1 | C1Q | O5Q | C2Q | 127.1° | 119.5° |
| N1 | C1Q | O5Q | H1Q1 | 112.5° | 120.9° |
| N1 | C1Q | C2Q | C3Q | 95.2° | 140.9° |
| N1 | C1Q | C2Q | O2Q | 19.7° | 22.6° |
| N1 | C1Q | C2Q | H1Q1 | 112.3° | 120.8° |
| N1 | C1Q | C2Q | HC2Q | 140.4° | 101.0° |
| C7A | C3A | C4 | C5 | 2.4° | 0.0° |
| C7A | C3A | C4 | H41 | 177.6° | 180.0° |
| C3A | C7A | C7 | C6 | 1.9° | 0.3° |
| C3A | C7A | C7 | H71 | 178.2° | 180.0° |
| C7 | C7A | C3A | C4 | 2.8° | 0.1° |
| C7A | C7 | C6 | C5 | 0.5° | 0.5° |
| C7A | C7 | C6 | H71 | 180.0° | 179.7° |
| C7A | C7 | C6 | C9 | 178.6° | 180.0° |
| C3A | C4 | C5 | H41 | 180.0° | 180.0° |
| C3A | C4 | C5 | C6 | 1.0° | 0.2° |
| C3A | C4 | C5 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | C8 | 178.9° | 179.8° |
| C4 | C5 | C6 | C7 | 0.1° | 0.5° |
| C4 | C5 | C6 | C9 | 179.1° | 180.0° |
| C4 | C5 | C8 | H81 | 180.0° | 90.0° |
| C4 | C5 | C8 | H82 | 54.7° | 150.0° |
| C4 | C5 | C8 | H83 | 54.7° | 30.1° |
| H41 | C4 | C5 | C6 | 179.0° | 179.8° |
| H41 | C4 | C5 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | C9 | 179.2° | 179.5° |
| C5 | C6 | C7 | H71 | 179.5° | 179.8° |
| C6 | C5 | C8 | H81 | 1.2° | 90.2° |
| C6 | C5 | C8 | H82 | 124.1° | 29.8° |
| C6 | C5 | C8 | H83 | 126.4° | 149.7° |
| C5 | C6 | C9 | H91 | 180.0° | 90.4° |
| C5 | C6 | C9 | H92 | 54.8° | 29.5° |
| C5 | C6 | C9 | H93 | 54.7° | 149.6° |
| C8 | C5 | C6 | C7 | 179.0° | 179.8° |
| C8 | C5 | C6 | C9 | 0.2° | 0.2° |
| C5 | C8 | H81 | H82 | 125.3° | 120.0° |
| C5 | C8 | H81 | H83 | 125.2° | 120.1° |
| C5 | C8 | H82 | H83 | 114.0° | 120.0° |
| C7 | C6 | C9 | H91 | 0.8° | 90.0° |
| C7 | C6 | C9 | H92 | 124.4° | 150.0° |
| C7 | C6 | C9 | H93 | 126.1° | 29.9° |
| C9 | C6 | C7 | H71 | 1.3° | 0.2° |
| C6 | C9 | H91 | H92 | 125.2° | 120.0° |
| C6 | C9 | H91 | H93 | 125.2° | 120.0° |
| C6 | C9 | H92 | H93 | 114.2° | 120.1° |
| H81 | C8 | H82 | H83 | 114.0° | 120.0° |
| H91 | C9 | H92 | H93 | 114.2° | 120.0° |
| OP1 | PN | OP2 | OP3 | 134.1° | 119.9° |
| OP1 | PN | OP2 | O6Q | 118.3° | 120.0° |
| OP1 | PN | OP3 | O6Q | 110.8° | 120.0° |
| OP1 | PN | OP2 | HOP2 | 180.0° | 60.1° |
| OP1 | PN | OP3 | HOP3 | 180.0° | 180.0° |
| OP1 | PN | O6Q | C5Q | 50.2° | 60.1° |
| OP2 | PN | OP3 | O6Q | 113.6° | 120.1° |
| OP2 | PN | OP3 | HOP3 | 44.4° | 60.1° |
| OP2 | PN | O6Q | C5Q | 174.0° | 180.0° |
| OP3 | PN | OP2 | HOP2 | 45.9° | 59.9° |
| OP3 | PN | O6Q | C5Q | 64.9° | 60.0° |
| O6Q | PN | OP2 | HOP2 | 61.7° | 180.0° |
| O6Q | PN | OP3 | HOP3 | 69.2° | 60.0° |
| PN | O6Q | C5Q | C4Q | 106.0° | 180.0° |
| PN | O6Q | C5Q | HC51 | 128.7° | 59.8° |
| PN | O6Q | C5Q | HC52 | 19.2° | 60.0° |
| O6Q | C5Q | C4Q | HC51 | 125.3° | 120.1° |
| O6Q | C5Q | C4Q | HC52 | 125.3° | 120.0° |
| O6Q | C5Q | HC51 | HC52 | 118.1° | 119.9° |
| O6Q | C5Q | C4Q | O5Q | 60.6° | 61.4° |
| O6Q | C5Q | C4Q | C3Q | 179.4° | 177.2° |
| O6Q | C5Q | C4Q | HC4Q | 61.6° | 60.6° |
| C4Q | C5Q | HC51 | HC52 | 118.1° | 119.9° |
| C5Q | C4Q | O5Q | C3Q | 125.6° | 119.1° |
| C5Q | C4Q | O5Q | HC4Q | 114.7° | 122.0° |
| C5Q | C4Q | C3Q | HC4Q | 114.5° | 122.1° |
| C5Q | C4Q | O5Q | C1Q | 102.9° | 143.5° |
| C5Q | C4Q | C3Q | O3Q | 161.7° | 86.6° |
| C5Q | C4Q | C3Q | C2Q | 83.3° | 155.4° |
| C5Q | C4Q | C3Q | HC3Q | 42.4° | 37.5° |
| HC51 | C5Q | C4Q | O5Q | 64.7° | 178.5° |
| HC51 | C5Q | C4Q | C3Q | 54.1° | 62.7° |
| HC51 | C5Q | C4Q | HC4Q | 173.2° | 59.5° |
| HC52 | C5Q | C4Q | O5Q | 174.1° | 58.6° |
| HC52 | C5Q | C4Q | C3Q | 55.3° | 57.2° |
| HC52 | C5Q | C4Q | HC4Q | 63.7° | 179.4° |
| O5Q | C4Q | C3Q | HC4Q | 122.5° | 118.9° |
| O5Q | C4Q | C3Q | O3Q | 75.3° | 154.4° |
| O5Q | C4Q | C3Q | C2Q | 39.6° | 36.4° |
| O5Q | C4Q | C3Q | HC3Q | 165.4° | 81.5° |
| C4Q | O5Q | C1Q | C2Q | 5.3° | 1.7° |
| C4Q | O5Q | C1Q | H1Q1 | 125.7° | 121.3° |
| C3Q | C4Q | O5Q | C1Q | 22.7° | 24.4° |
| C4Q | C3Q | O3Q | C2Q | 108.0° | 111.6° |
| C4Q | C3Q | O3Q | HC3Q | 125.0° | 124.2° |
| C4Q | C3Q | C2Q | HC3Q | 123.3° | 117.9° |
| C4Q | C3Q | O3Q | HO3Q | 180.0° | 180.0° |
| C4Q | C3Q | C2Q | O2Q | 160.8° | 84.3° |
| C4Q | C3Q | C2Q | C1Q | 43.3° | 34.1° |
| C4Q | C3Q | C2Q | HC2Q | 78.8° | 152.3° |
| HC4Q | C4Q | O5Q | C1Q | 142.4° | 94.5° |
| HC4Q | C4Q | C3Q | O3Q | 47.2° | 35.5° |
| HC4Q | C4Q | C3Q | C2Q | 162.2° | 82.5° |
| HC4Q | C4Q | C3Q | HC3Q | 72.1° | 159.6° |
| O5Q | C1Q | C2Q | C3Q | 30.9° | 21.3° |
| O5Q | C1Q | C2Q | O2Q | 145.9° | 96.9° |
| O5Q | C1Q | C2Q | H1Q1 | 121.5° | 119.6° |
| O5Q | C1Q | C2Q | HC2Q | 93.4° | 139.4° |
| O3Q | C3Q | C2Q | HC3Q | 118.8° | 124.1° |
| O3Q | C3Q | C2Q | O2Q | 43.0° | 33.7° |
| O3Q | C3Q | C2Q | C1Q | 74.5° | 152.0° |
| O3Q | C3Q | C2Q | HC2Q | 163.4° | 89.7° |
| C2Q | C3Q | O3Q | HO3Q | 72.0° | 68.4° |
| C3Q | C2Q | O2Q | C1Q | 112.7° | 112.8° |
| C3Q | C2Q | O2Q | HC2Q | 124.6° | 123.5° |
| C3Q | C2Q | C1Q | HC2Q | 124.3° | 118.1° |
| C3Q | C2Q | O2Q | HO2Q | 180.0° | 61.5° |
| C3Q | C2Q | C1Q | H1Q1 | 152.4° | 98.3° |
| HC3Q | C3Q | O3Q | HO3Q | 55.0° | 55.8° |
| HC3Q | C3Q | C2Q | O2Q | 75.8° | 157.9° |
| HC3Q | C3Q | C2Q | C1Q | 166.6° | 83.8° |
| HC3Q | C3Q | C2Q | HC2Q | 44.6° | 34.4° |
| O2Q | C2Q | C1Q | HC2Q | 120.7° | 123.6° |
| O2Q | C2Q | C1Q | H1Q1 | 92.6° | 143.5° |
| C1Q | C2Q | O2Q | HO2Q | 67.3° | 174.3° |
| HC2Q | C2Q | O2Q | HO2Q | 55.3° | 62.0° |
| HC2Q | C2Q | C1Q | H1Q1 | 28.1° | 19.8° |






