MBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | OP3 | sing | 1.61Å | 1.60Å | |
| P | O5' | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.42Å | |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| O3' | HO'3 | sing | 0.97Å | 0.95Å | |
| C1' | C2' | sing | 1.54Å | 1.53Å | |
| C1' | O4' | sing | 1.44Å | 1.41Å | |
| C1' | N1 | sing | 1.47Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.09Å | |
| C2' | C3' | sing | 1.55Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.09Å | |
| C2' | H2'' | sing | 1.09Å | 1.09Å | |
| C3' | C4' | sing | 1.55Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.09Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | O4' | sing | 1.45Å | 1.42Å | |
| C4' | H4' | sing | 1.09Å | 1.09Å | |
| C5' | H5' | sing | 1.09Å | 1.09Å | |
| C5' | H5'' | sing | 1.09Å | 1.09Å | |
| C5M | C6 | sing | 1.51Å | 1.57Å | |
| C5M | H71 | sing | 1.09Å | 1.08Å | |
| C5M | H72 | sing | 1.09Å | 1.09Å | |
| C5M | H73 | sing | 1.09Å | 1.09Å | |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C12 | doub | 1.37Å | 1.43Å | Aromatic |
| C7 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.09Å | |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.09Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 120.9° | 109.5° |
| OP1 | P | OP3 | 109.3° | 109.5° |
| OP1 | P | O5' | 109.7° | 109.4° |
| OP2 | P | OP3 | 108.7° | 109.4° |
| OP2 | P | O5' | 109.5° | 109.5° |
| P | OP2 | HOP2 | 120.8° | 106.8° |
| OP3 | P | O5' | 95.8° | 109.5° |
| P | OP3 | HOP3 | 109.4° | 106.8° |
| P | O5' | C5' | 121.2° | 106.9° |
| O5' | C5' | C4' | 111.6° | 109.5° |
| O5' | C5' | H5' | 111.9° | 109.4° |
| O5' | C5' | H5'' | 107.4° | 109.5° |
| C3' | O3' | HO'3 | 113.2° | 106.7° |
| O3' | C3' | C2' | 113.2° | 110.9° |
| O3' | C3' | C4' | 108.0° | 110.9° |
| O3' | C3' | H3' | 109.7° | 110.8° |
| C2' | C1' | O4' | 106.6° | 107.4° |
| C2' | C1' | N1 | 112.2° | 109.9° |
| C2' | C1' | H1' | 107.3° | 109.9° |
| C1' | C2' | C3' | 101.0° | 104.2° |
| C1' | C2' | H2' | 112.7° | 110.5° |
| C1' | C2' | H2'' | 111.5° | 110.5° |
| O4' | C1' | N1 | 108.0° | 109.8° |
| O4' | C1' | H1' | 108.9° | 109.9° |
| C1' | O4' | C4' | 109.6° | 106.8° |
| N1 | C1' | H1' | 113.6° | 109.9° |
| C1' | N1 | C8 | 127.0° | 126.3° |
| C1' | N1 | C9 | 129.0° | 126.4° |
| C3' | C2' | H2' | 108.3° | 110.5° |
| C3' | C2' | H2'' | 115.0° | 110.5° |
| C2' | C3' | C4' | 102.3° | 102.1° |
| C2' | C3' | H3' | 111.6° | 110.9° |
| H2' | C2' | H2'' | 108.2° | 110.5° |
| C4' | C3' | H3' | 111.9° | 110.9° |
| C3' | C4' | C5' | 112.8° | 110.7° |
| C3' | C4' | O4' | 107.6° | 103.6° |
| C3' | C4' | H4' | 111.3° | 110.6° |
| C5' | C4' | O4' | 109.8° | 110.8° |
| C5' | C4' | H4' | 107.2° | 110.5° |
| C4' | C5' | H5' | 107.6° | 109.5° |
| C4' | C5' | H5'' | 109.5° | 109.5° |
| O4' | C4' | H4' | 108.1° | 110.5° |
| H5' | C5' | H5'' | 108.7° | 109.4° |
| C6 | C5M | H71 | 112.2° | 109.5° |
| C6 | C5M | H72 | 110.2° | 109.5° |
| C6 | C5M | H73 | 114.7° | 109.5° |
| C5M | C6 | C7 | 120.5° | 120.0° |
| C5M | C6 | C12 | 121.7° | 120.1° |
| H71 | C5M | H72 | 107.8° | 109.4° |
| H71 | C5M | H73 | 106.1° | 109.4° |
| H72 | C5M | H73 | 105.2° | 109.5° |
| C7 | C6 | C12 | 117.8° | 119.9° |
| C6 | C7 | N7 | 131.4° | 133.6° |
| C6 | C7 | C9 | 120.4° | 119.5° |
| C6 | C12 | C11 | 121.3° | 120.7° |
| C6 | C12 | H12 | 120.0° | 119.7° |
| N7 | C7 | C9 | 108.2° | 106.9° |
| C7 | N7 | C8 | 105.4° | 109.7° |
| C7 | C9 | N1 | 108.5° | 106.1° |
| C7 | C9 | C10 | 122.0° | 119.8° |
| N7 | C8 | N1 | 114.7° | 110.1° |
| N7 | C8 | H8 | 121.0° | 124.9° |
| N1 | C8 | H8 | 124.3° | 125.0° |
| C8 | N1 | C9 | 103.3° | 107.3° |
| N1 | C9 | C10 | 129.5° | 134.1° |
| C9 | C10 | C11 | 118.7° | 119.7° |
| C9 | C10 | H10 | 122.1° | 120.2° |
| C11 | C10 | H10 | 119.2° | 120.1° |
| C10 | C11 | C12 | 119.8° | 120.5° |
| C10 | C11 | H11 | 119.8° | 119.8° |
| C12 | C11 | H11 | 120.4° | 119.7° |
| C11 | C12 | H12 | 118.7° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 127.5° | 120.0° |
| OP1 | P | OP2 | O5' | 128.9° | 120.0° |
| OP1 | P | OP3 | O5' | 113.3° | 120.0° |
| OP1 | P | OP2 | HOP2 | 180.0° | 60.0° |
| OP1 | P | OP3 | HOP3 | 180.0° | 180.0° |
| OP1 | P | O5' | C5' | 38.5° | 60.0° |
| OP2 | P | OP3 | O5' | 112.9° | 120.0° |
| OP2 | P | OP3 | HOP3 | 46.1° | 60.0° |
| OP2 | P | O5' | C5' | 173.4° | 180.0° |
| OP3 | P | OP2 | HOP2 | 52.5° | 60.1° |
| OP3 | P | O5' | C5' | 74.4° | 60.0° |
| O5' | P | OP2 | HOP2 | 51.0° | 179.9° |
| O5' | P | OP3 | HOP3 | 66.7° | 60.0° |
| P | O5' | C5' | C4' | 154.0° | 180.0° |
| P | O5' | C5' | H5' | 33.4° | 60.0° |
| P | O5' | C5' | H5'' | 85.9° | 59.9° |
| O5' | C5' | C4' | C3' | 49.3° | 180.0° |
| O5' | C5' | C4' | H5' | 123.2° | 120.0° |
| O5' | C5' | C4' | H5'' | 118.8° | 120.1° |
| O5' | C5' | C4' | O4' | 70.6° | 65.8° |
| O5' | C5' | C4' | H4' | 172.2° | 57.1° |
| O5' | C5' | H5' | H5'' | 118.5° | 120.0° |
| O3' | C3' | C2' | C1' | 82.5° | 139.1° |
| O3' | C3' | C2' | C4' | 115.9° | 118.2° |
| O3' | C3' | C2' | H3' | 124.3° | 123.6° |
| O3' | C3' | C2' | H2' | 158.9° | 20.4° |
| O3' | C3' | C2' | H2'' | 37.8° | 102.2° |
| O3' | C3' | C4' | H3' | 120.8° | 123.5° |
| O3' | C3' | C4' | C5' | 141.9° | 86.1° |
| O3' | C3' | C4' | O4' | 96.9° | 155.2° |
| O3' | C3' | C4' | H4' | 21.3° | 36.7° |
| HO'3 | O3' | C3' | C2' | 180.0° | 61.5° |
| HO'3 | O3' | C3' | C4' | 67.5° | 174.2° |
| HO'3 | O3' | C3' | H3' | 54.7° | 62.2° |
| C2' | C1' | O4' | N1 | 120.8° | 119.5° |
| C2' | C1' | O4' | H1' | 115.5° | 119.5° |
| C2' | C1' | N1 | H1' | 121.9° | 121.0° |
| C1' | C2' | C3' | H2' | 118.6° | 118.7° |
| C1' | C2' | C3' | H2'' | 120.2° | 118.7° |
| C1' | C2' | H2' | H2'' | 123.8° | 122.6° |
| C1' | C2' | C3' | C4' | 33.5° | 20.9° |
| C1' | C2' | C3' | H3' | 153.3° | 97.3° |
| C2' | C1' | O4' | C4' | 21.2° | 26.4° |
| C2' | C1' | N1 | C8 | 44.9° | 89.7° |
| C2' | C1' | N1 | C9 | 146.6° | 90.3° |
| O4' | C1' | N1 | H1' | 120.9° | 121.0° |
| O4' | C1' | C2' | C3' | 34.5° | 2.0° |
| O4' | C1' | C2' | H2' | 80.9° | 120.7° |
| O4' | C1' | C2' | H2'' | 157.1° | 116.7° |
| C1' | O4' | C4' | C3' | 1.3° | 39.9° |
| C1' | O4' | C4' | C5' | 121.8° | 158.6° |
| C1' | O4' | C4' | H4' | 121.5° | 78.5° |
| O4' | C1' | N1 | C8 | 72.3° | 28.3° |
| O4' | C1' | N1 | C9 | 96.2° | 151.7° |
| N1 | C1' | C2' | C3' | 152.5° | 121.5° |
| N1 | C1' | C2' | H2' | 37.0° | 119.8° |
| N1 | C1' | C2' | H2'' | 84.9° | 2.8° |
| N1 | C1' | O4' | C4' | 142.0° | 145.8° |
| C1' | N1 | C9 | C7 | 169.6° | 179.8° |
| C1' | N1 | C8 | N7 | 169.6° | 180.0° |
| C1' | N1 | C8 | C9 | 170.8° | 179.9° |
| C1' | N1 | C8 | H8 | 9.2° | 0.0° |
| C1' | N1 | C9 | C10 | 10.0° | 0.1° |
| H1' | C1' | C2' | C3' | 82.1° | 117.6° |
| H1' | C1' | C2' | H2' | 162.5° | 1.2° |
| H1' | C1' | C2' | H2'' | 40.5° | 123.7° |
| H1' | C1' | O4' | C4' | 94.3° | 93.2° |
| H1' | C1' | N1 | C8 | 166.8° | 149.3° |
| H1' | C1' | N1 | C9 | 24.7° | 30.6° |
| C3' | C2' | H2' | H2'' | 125.3° | 122.6° |
| C2' | C3' | C4' | H3' | 119.5° | 118.2° |
| C2' | C3' | C4' | C5' | 98.5° | 155.7° |
| C2' | C3' | C4' | O4' | 22.8° | 36.9° |
| C2' | C3' | C4' | H4' | 141.0° | 81.5° |
| H2' | C2' | C3' | C4' | 85.2° | 97.9° |
| H2' | C2' | C3' | H3' | 34.6° | 143.9° |
| H2'' | C2' | C3' | C4' | 153.7° | 139.6° |
| H2'' | C2' | C3' | H3' | 86.5° | 21.4° |
| C3' | C4' | C5' | O4' | 120.0° | 114.3° |
| C3' | C4' | C5' | H4' | 122.9° | 122.8° |
| C3' | C4' | O4' | H4' | 120.3° | 118.4° |
| C3' | C4' | C5' | H5' | 172.5° | 60.0° |
| C3' | C4' | C5' | H5'' | 69.5° | 59.9° |
| H3' | C3' | C4' | C5' | 21.0° | 37.5° |
| H3' | C3' | C4' | O4' | 142.3° | 81.3° |
| H3' | C3' | C4' | H4' | 99.5° | 160.3° |
| C5' | C4' | O4' | H4' | 116.6° | 122.9° |
| C4' | C5' | H5' | H5'' | 118.5° | 119.9° |
| O4' | C4' | C5' | H5' | 52.6° | 174.2° |
| O4' | C4' | C5' | H5'' | 170.6° | 54.4° |
| H4' | C4' | C5' | H5' | 64.6° | 62.9° |
| H4' | C4' | C5' | H5'' | 53.4° | 177.2° |
| C6 | C5M | H71 | H72 | 121.6° | 120.0° |
| C6 | C5M | H71 | H73 | 126.1° | 120.0° |
| C6 | C5M | H72 | H73 | 124.2° | 120.0° |
| C5M | C6 | C7 | C12 | 179.8° | 179.7° |
| C5M | C6 | C7 | N7 | 1.5° | 0.7° |
| C5M | C6 | C7 | C9 | 177.5° | 179.7° |
| C5M | C6 | C12 | C11 | 177.1° | 179.9° |
| C5M | C6 | C12 | H12 | 1.8° | 0.1° |
| H71 | C5M | H72 | H73 | 113.0° | 119.9° |
| H71 | C5M | C6 | C7 | 115.5° | 90.3° |
| H71 | C5M | C6 | C12 | 64.2° | 90.0° |
| H72 | C5M | C6 | C7 | 124.3° | 29.7° |
| H72 | C5M | C6 | C12 | 56.0° | 150.0° |
| H73 | C5M | C6 | C7 | 5.7° | 149.7° |
| H73 | C5M | C6 | C12 | 174.5° | 30.0° |
| C6 | C7 | N7 | C9 | 179.1° | 179.1° |
| C6 | C7 | N7 | C8 | 179.5° | 179.5° |
| C6 | C7 | C9 | N1 | 178.8° | 179.7° |
| C6 | C7 | C9 | C10 | 0.8° | 0.6° |
| C7 | C6 | C12 | C11 | 3.2° | 0.4° |
| C7 | C6 | C12 | H12 | 178.0° | 179.8° |
| C12 | C6 | C7 | N7 | 178.2° | 179.6° |
| C12 | C6 | C7 | C9 | 2.8° | 0.6° |
| C6 | C12 | C11 | C10 | 1.6° | 0.1° |
| C6 | C12 | C11 | H12 | 178.8° | 179.9° |
| C6 | C12 | C11 | H11 | 179.0° | 179.9° |
| C7 | N7 | C8 | N1 | 1.1° | 0.2° |
| C7 | N7 | C8 | H8 | 179.8° | 179.8° |
| N7 | C7 | C9 | N1 | 0.4° | 0.4° |
| N7 | C7 | C9 | C10 | 180.0° | 179.8° |
| C9 | C7 | N7 | C8 | 0.4° | 0.4° |
| C7 | C9 | N1 | C8 | 0.9° | 0.3° |
| C7 | C9 | N1 | C10 | 179.6° | 179.7° |
| C7 | C9 | C10 | C11 | 0.9° | 0.3° |
| C7 | C9 | C10 | H10 | 179.6° | 179.7° |
| N7 | C8 | N1 | H8 | 178.7° | 179.9° |
| N7 | C8 | N1 | C9 | 1.3° | 0.0° |
| C8 | N1 | C9 | C10 | 179.5° | 180.0° |
| H8 | C8 | N1 | C9 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 179.6° | 180.0° |
| N1 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| C10 | C11 | C12 | H11 | 179.5° | 179.9° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
