M3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CE | SD | sing | 1.81Å | 1.78Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| SD | CG | sing | 1.81Å | 1.83Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| OP2 | P | sing | 1.61Å | 1.47Å | |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.33Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.40Å | |
| C1' | N9 | sing | 1.47Å | 1.47Å | |
| C1' | C2' | sing | 1.54Å | 1.53Å | |
| P | O5' | sing | 1.61Å | 1.60Å | |
| P | OP3 | sing | 1.61Å | 1.49Å | |
| C6 | C5 | sing | 1.41Å | 1.33Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| O4' | C4' | sing | 1.44Å | 1.44Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| O3' | C | sing | 1.34Å | 1.42Å | |
| O3' | C3' | sing | 1.45Å | 1.43Å | |
| O2' | C2' | sing | 1.43Å | 1.41Å | |
| N9 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| C4' | C3' | sing | 1.54Å | 1.54Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C5 | N7 | sing | 1.35Å | 1.31Å | Aromatic |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| CN | N | sing | 1.35Å | 1.33Å | |
| CN | OCN | doub | 1.21Å | 1.22Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C2' | C3' | sing | 1.55Å | 1.54Å | |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| OP2 | H1 | sing | 0.97Å | 0.95Å | |
| OP3 | H2 | sing | 0.97Å | 0.95Å | |
| C1' | H3 | sing | 1.09Å | 1.10Å | |
| C2' | H4 | sing | 1.09Å | 1.10Å | |
| O2' | H5 | sing | 0.97Å | 0.95Å | |
| C3' | H6 | sing | 1.09Å | 1.10Å | |
| C4' | H7 | sing | 1.09Å | 1.10Å | |
| C5' | H8 | sing | 1.09Å | 1.10Å | |
| C5' | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| CA | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| CN | H16 | sing | 1.08Å | 1.08Å | |
| CB | H17 | sing | 1.09Å | 1.10Å | |
| CB | H18 | sing | 1.09Å | 1.10Å | |
| CG | H19 | sing | 1.09Å | 1.10Å | |
| CG | H20 | sing | 1.09Å | 1.10Å | |
| CE | H21 | sing | 1.09Å | 1.10Å | |
| CE | H22 | sing | 1.09Å | 1.10Å | |
| CE | H23 | sing | 1.09Å | 1.10Å | |
| P | OP1 | doub | 1.48Å | 1.61Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE | SD | CG | 100.4° | 103.0° |
| SD | CE | H21 | 109.5° | 109.4° |
| SD | CE | H22 | 109.5° | 109.5° |
| SD | CE | H23 | 109.5° | 109.5° |
| N3 | C2 | N1 | 119.5° | 122.5° |
| C2 | N3 | C4 | 120.4° | 120.7° |
| N3 | C2 | H13 | 120.2° | 118.8° |
| C2 | N1 | C6 | 120.3° | 121.2° |
| N1 | C2 | H13 | 120.2° | 118.7° |
| N3 | C4 | N9 | 131.4° | 135.0° |
| N3 | C4 | C5 | 119.1° | 119.0° |
| SD | CG | CB | 112.2° | 109.5° |
| SD | CG | H19 | 108.8° | 109.5° |
| SD | CG | H20 | 108.8° | 109.4° |
| CG | CB | CA | 109.2° | 109.5° |
| CG | CB | H17 | 109.5° | 109.5° |
| CG | CB | H18 | 109.5° | 109.5° |
| CB | CG | H19 | 108.8° | 109.5° |
| CB | CG | H20 | 108.8° | 109.5° |
| N1 | C6 | C5 | 120.2° | 118.4° |
| N1 | C6 | N6 | 120.2° | 120.8° |
| OP2 | P | O5' | 108.6° | 109.5° |
| OP2 | P | OP3 | 120.1° | 109.5° |
| P | OP2 | H1 | 109.5° | 114.0° |
| OP2 | P | OP1 | 84.4° | 109.5° |
| N9 | C4 | C5 | 109.5° | 106.0° |
| C4 | N9 | C1' | 127.8° | 126.3° |
| C4 | N9 | C8 | 105.4° | 107.5° |
| C4 | C5 | C6 | 120.4° | 118.2° |
| C4 | C5 | N7 | 107.2° | 107.2° |
| O4' | C1' | N9 | 105.5° | 110.4° |
| O4' | C1' | C2' | 106.4° | 104.8° |
| C1' | O4' | C4' | 109.3° | 105.2° |
| O4' | C1' | H3 | 111.3° | 110.4° |
| N9 | C1' | C2' | 113.7° | 110.3° |
| C1' | N9 | C8 | 126.8° | 126.3° |
| N9 | C1' | H3 | 110.4° | 110.3° |
| C1' | C2' | O2' | 111.2° | 110.5° |
| C1' | C2' | C3' | 103.9° | 104.1° |
| C2' | C1' | H3 | 109.4° | 110.5° |
| C1' | C2' | H4 | 108.6° | 110.5° |
| O5' | P | OP3 | 110.4° | 109.4° |
| P | O5' | C5' | 121.5° | 123.0° |
| O5' | P | OP1 | 104.4° | 109.5° |
| P | OP3 | H2 | 109.5° | 114.0° |
| OP3 | P | OP1 | 125.6° | 109.5° |
| C5 | C6 | N6 | 119.7° | 120.8° |
| C6 | C5 | N7 | 132.3° | 134.7° |
| C6 | N6 | H11 | 109.5° | 120.0° |
| C6 | N6 | H12 | 109.5° | 120.0° |
| O4' | C4' | C3' | 106.5° | 104.8° |
| O4' | C4' | C5' | 108.6° | 110.3° |
| O4' | C4' | H7 | 109.5° | 110.5° |
| CB | CA | N | 110.7° | 109.4° |
| CB | CA | C | 109.8° | 109.5° |
| CB | CA | H14 | 108.3° | 109.5° |
| CA | CB | H17 | 109.6° | 109.4° |
| CA | CB | H18 | 109.5° | 109.4° |
| N | CA | C | 110.8° | 109.5° |
| CA | N | CN | 119.4° | 120.0° |
| N | CA | H14 | 109.0° | 109.5° |
| CA | N | H15 | 120.3° | 120.0° |
| CA | C | O3' | 119.5° | 120.0° |
| CA | C | O | 120.9° | 120.0° |
| C | CA | H14 | 108.2° | 109.5° |
| C | O3' | C3' | 110.8° | 117.0° |
| O3' | C | O | 119.6° | 120.0° |
| O3' | C3' | C4' | 110.2° | 110.6° |
| O3' | C3' | C2' | 108.9° | 110.5° |
| O3' | C3' | H6 | 112.0° | 110.4° |
| O2' | C2' | C3' | 114.1° | 110.5° |
| O2' | C2' | H4 | 110.2° | 110.5° |
| C2' | O2' | H5 | 109.5° | 114.0° |
| N9 | C8 | N7 | 109.1° | 109.9° |
| N9 | C8 | H10 | 125.4° | 125.0° |
| C3' | C4' | C5' | 115.3° | 110.3° |
| C4' | C3' | C2' | 104.9° | 104.1° |
| C4' | C3' | H6 | 110.4° | 110.6° |
| C3' | C4' | H7 | 108.3° | 110.4° |
| C4' | C5' | O5' | 111.5° | 109.4° |
| C5' | C4' | H7 | 108.5° | 110.3° |
| C4' | C5' | H8 | 109.0° | 109.5° |
| C4' | C5' | H9 | 108.9° | 109.5° |
| C5 | N7 | C8 | 108.8° | 109.5° |
| O5' | C5' | H8 | 109.0° | 109.5° |
| O5' | C5' | H9 | 109.0° | 109.4° |
| N | CN | OCN | 120.1° | 120.0° |
| CN | N | H15 | 120.3° | 120.0° |
| N | CN | H16 | 120.0° | 120.0° |
| OCN | CN | H16 | 120.0° | 120.0° |
| C3' | C2' | H4 | 108.5° | 110.5° |
| C2' | C3' | H6 | 110.3° | 110.5° |
| N7 | C8 | H10 | 125.5° | 125.1° |
| H8 | C5' | H9 | 109.5° | 109.5° |
| H11 | N6 | H12 | 109.4° | 120.0° |
| H17 | CB | H18 | 109.5° | 109.4° |
| H19 | CG | H20 | 109.5° | 109.5° |
| H21 | CE | H22 | 109.4° | 109.5° |
| H21 | CE | H23 | 109.5° | 109.4° |
| H22 | CE | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE | SD | CG | CB | 179.7° | 180.0° |
| CE | SD | CG | H19 | 59.3° | 60.0° |
| CE | SD | CG | H20 | 59.9° | 60.0° |
| SD | CE | H21 | H22 | 120.0° | 120.0° |
| SD | CE | H21 | H23 | 120.0° | 120.0° |
| SD | CE | H22 | H23 | 120.0° | 120.1° |
| N3 | C2 | N1 | H13 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.4° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.1° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.7° |
| C2 | N1 | C6 | N6 | 179.9° | 179.9° |
| N3 | C4 | N9 | C5 | 179.6° | 179.9° |
| N3 | C4 | N9 | C1' | 1.5° | 0.1° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | N9 | C8 | 179.5° | 179.7° |
| N3 | C4 | C5 | N7 | 179.7° | 179.7° |
| C4 | N3 | C2 | H13 | 180.0° | 180.0° |
| SD | CG | CB | H19 | 120.4° | 120.0° |
| SD | CG | CB | H20 | 120.4° | 119.9° |
| SD | CG | CB | CA | 126.5° | 180.0° |
| SD | CG | CB | H17 | 6.6° | 60.0° |
| SD | CG | CB | H18 | 113.5° | 60.0° |
| SD | CG | H19 | H20 | 118.7° | 120.0° |
| CG | SD | CE | H21 | 180.0° | 180.0° |
| CG | SD | CE | H22 | 60.0° | 60.0° |
| CG | SD | CE | H23 | 60.0° | 60.0° |
| CG | CB | CA | H17 | 119.9° | 120.1° |
| CG | CB | CA | H18 | 119.9° | 120.0° |
| CG | CB | CA | N | 122.3° | 65.0° |
| CG | CB | CA | C | 115.0° | 175.0° |
| CG | CB | CA | H14 | 3.0° | 54.9° |
| CG | CB | H17 | H18 | 120.1° | 120.1° |
| CB | CG | H19 | H20 | 118.7° | 120.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.5° |
| N1 | C6 | C5 | N6 | 179.7° | 179.2° |
| N1 | C6 | C5 | N7 | 179.6° | 179.2° |
| N1 | C6 | N6 | H11 | 0.0° | 179.3° |
| N1 | C6 | N6 | H12 | 120.0° | 0.8° |
| C6 | N1 | C2 | H13 | 179.9° | 179.6° |
| OP2 | P | O5' | OP3 | 133.7° | 120.0° |
| OP2 | P | O5' | OP1 | 88.9° | 120.0° |
| OP2 | P | OP3 | OP1 | 106.1° | 120.0° |
| OP2 | P | O5' | C5' | 175.4° | 175.0° |
| OP2 | P | OP3 | H2 | 106.1° | 59.9° |
| C4 | N9 | C1' | O4' | 139.8° | 156.7° |
| C4 | N9 | C1' | C8 | 177.6° | 179.8° |
| C4 | N9 | C1' | C2' | 103.9° | 87.9° |
| N9 | C4 | C5 | C6 | 179.5° | 179.8° |
| N9 | C4 | C5 | N7 | 0.7° | 0.4° |
| C4 | N9 | C8 | N7 | 0.8° | 0.2° |
| C4 | N9 | C1' | H3 | 19.5° | 34.5° |
| C4 | N9 | C8 | H10 | 179.2° | 179.8° |
| C5 | C4 | N9 | C1' | 178.9° | 179.8° |
| C4 | C5 | C6 | N7 | 179.8° | 179.7° |
| C4 | C5 | C6 | N6 | 179.9° | 179.7° |
| C5 | C4 | N9 | C8 | 0.9° | 0.4° |
| C4 | C5 | N7 | C8 | 0.1° | 0.2° |
| O4' | C1' | N9 | C2' | 116.2° | 115.3° |
| O4' | C1' | N9 | H3 | 120.4° | 122.3° |
| O4' | C1' | C2' | H3 | 120.4° | 118.9° |
| O4' | C1' | C2' | O2' | 148.1° | 142.6° |
| O4' | C1' | N9 | C8 | 42.6° | 23.5° |
| C1' | O4' | C4' | C3' | 25.2° | 40.6° |
| C1' | O4' | C4' | C5' | 150.0° | 159.3° |
| O4' | C1' | C2' | C3' | 24.8° | 24.0° |
| O4' | C1' | C2' | H4 | 90.5° | 94.7° |
| C1' | O4' | C4' | H7 | 91.6° | 78.4° |
| N9 | C1' | C2' | H3 | 123.9° | 122.3° |
| N9 | C1' | O4' | C4' | 152.8° | 159.4° |
| N9 | C1' | C2' | O2' | 96.2° | 98.6° |
| N9 | C1' | C2' | C3' | 140.5° | 142.8° |
| C1' | N9 | C8 | N7 | 178.8° | 180.0° |
| N9 | C1' | C2' | H4 | 25.2° | 24.1° |
| C1' | N9 | C8 | H10 | 1.2° | 0.0° |
| C2' | C1' | O4' | C4' | 31.7° | 40.6° |
| C1' | C2' | C3' | O3' | 108.4° | 118.8° |
| C1' | C2' | O2' | C3' | 117.2° | 114.6° |
| C1' | C2' | O2' | H4 | 120.5° | 122.7° |
| C2' | C1' | N9 | C8 | 73.6° | 91.8° |
| C1' | C2' | C3' | C4' | 9.5° | 0.0° |
| C1' | C2' | C3' | H4 | 115.4° | 118.7° |
| C1' | C2' | O2' | H5 | 180.0° | 61.4° |
| C1' | C2' | C3' | H6 | 128.4° | 118.7° |
| O5' | P | OP3 | OP1 | 126.3° | 120.0° |
| P | O5' | C5' | C4' | 75.3° | 180.0° |
| O5' | P | OP2 | H1 | 103.3° | 180.0° |
| O5' | P | OP3 | H2 | 126.3° | 60.0° |
| P | O5' | C5' | H8 | 164.4° | 60.0° |
| P | O5' | C5' | H9 | 45.0° | 60.0° |
| OP3 | P | O5' | C5' | 50.9° | 65.0° |
| OP3 | P | OP2 | H1 | 128.3° | 60.0° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C5 | C6 | N6 | H11 | 179.8° | 0.0° |
| C5 | C6 | N6 | H12 | 60.3° | 180.0° |
| N6 | C6 | C5 | N7 | 0.2° | 0.0° |
| C6 | N6 | H11 | H12 | 120.0° | 180.0° |
| O4' | C4' | C3' | O3' | 125.3° | 142.7° |
| O4' | C4' | C3' | C5' | 120.5° | 118.8° |
| O4' | C4' | C3' | H7 | 117.7° | 119.0° |
| O4' | C4' | C5' | H7 | 119.0° | 122.4° |
| O4' | C4' | C5' | O5' | 75.7° | 69.6° |
| O4' | C4' | C3' | C2' | 8.3° | 24.0° |
| C4' | O4' | C1' | H3 | 87.5° | 78.4° |
| O4' | C4' | C3' | H6 | 110.5° | 94.6° |
| O4' | C4' | C5' | H8 | 164.0° | 170.4° |
| O4' | C4' | C5' | H9 | 44.6° | 50.3° |
| CB | CA | N | C | 122.1° | 120.0° |
| CB | CA | N | H14 | 118.9° | 120.0° |
| CB | CA | C | H14 | 118.0° | 120.1° |
| CB | CA | C | O3' | 141.2° | 80.1° |
| CB | CA | N | CN | 176.8° | 60.0° |
| CB | CA | C | O | 39.4° | 100.0° |
| CB | CA | N | H15 | 3.3° | 120.0° |
| CA | CB | H17 | H18 | 120.1° | 119.9° |
| CA | CB | CG | H19 | 113.0° | 60.0° |
| CA | CB | CG | H20 | 6.2° | 60.1° |
| N | CA | C | H14 | 119.4° | 120.0° |
| N | CA | C | O3' | 96.2° | 160.0° |
| CA | N | CN | H15 | 180.0° | 180.0° |
| CA | N | CN | OCN | 179.6° | 0.0° |
| N | CA | C | O | 83.1° | 19.9° |
| CA | N | CN | H16 | 0.4° | 180.0° |
| N | CA | CB | H17 | 117.7° | 55.1° |
| N | CA | CB | H18 | 2.4° | 175.0° |
| CA | C | O3' | O | 179.4° | 180.0° |
| CA | C | O3' | C3' | 179.8° | 180.0° |
| C | CA | N | CN | 61.2° | 59.9° |
| C | CA | N | H15 | 118.8° | 120.0° |
| C | CA | CB | H17 | 4.9° | 64.9° |
| C | CA | CB | H18 | 125.0° | 55.0° |
| C | O3' | C3' | C4' | 97.9° | 153.8° |
| C | O3' | C3' | C2' | 147.6° | 91.4° |
| C | O3' | C3' | H6 | 25.4° | 31.1° |
| O3' | C | CA | H14 | 23.2° | 40.0° |
| O3' | C3' | C2' | O2' | 13.0° | 0.1° |
| O3' | C3' | C4' | C2' | 117.0° | 118.7° |
| O3' | C3' | C4' | H6 | 124.2° | 122.6° |
| O3' | C3' | C4' | C5' | 114.2° | 98.5° |
| C3' | O3' | C | O | 0.4° | 0.0° |
| O3' | C3' | C2' | H6 | 123.3° | 122.5° |
| O3' | C3' | C2' | H4 | 136.2° | 122.5° |
| O3' | C3' | C4' | H7 | 7.6° | 23.7° |
| O2' | C2' | C3' | C4' | 130.9° | 118.6° |
| O2' | C2' | C3' | H4 | 123.3° | 122.7° |
| O2' | C2' | C1' | H3 | 27.7° | 23.7° |
| O2' | C2' | C3' | H6 | 110.3° | 122.7° |
| N9 | C8 | N7 | C5 | 0.4° | 0.0° |
| N9 | C8 | N7 | H10 | 180.0° | 180.0° |
| C8 | N9 | C1' | H3 | 163.0° | 145.8° |
| C3' | C4' | C5' | H7 | 121.6° | 122.2° |
| C3' | C4' | C5' | O5' | 164.9° | 175.0° |
| C4' | C3' | C2' | H6 | 118.8° | 118.7° |
| C4' | C3' | C2' | H4 | 105.9° | 118.7° |
| C3' | C4' | C5' | H8 | 44.6° | 55.0° |
| C3' | C4' | C5' | H9 | 74.8° | 65.0° |
| C4' | C5' | O5' | H8 | 120.3° | 120.0° |
| C4' | C5' | O5' | H9 | 120.3° | 120.0° |
| C5' | C4' | C3' | C2' | 128.8° | 142.8° |
| C5' | C4' | C3' | H6 | 10.0° | 24.1° |
| C4' | C5' | H8 | H9 | 119.0° | 120.0° |
| C5 | N7 | C8 | H10 | 179.6° | 180.0° |
| O5' | C5' | C4' | H7 | 43.3° | 52.8° |
| O5' | C5' | H8 | H9 | 119.1° | 120.0° |
| C5' | O5' | P | OP1 | 86.6° | 55.0° |
| N | CN | OCN | H16 | 180.0° | 180.0° |
| CN | N | CA | H14 | 57.8° | 180.0° |
| OCN | CN | N | H15 | 0.5° | 180.0° |
| O | C | CA | H14 | 157.4° | 140.0° |
| C3' | C2' | C1' | H3 | 95.6° | 94.9° |
| C3' | C2' | O2' | H5 | 62.8° | 176.1° |
| C2' | C3' | C4' | H7 | 109.4° | 95.0° |
| H1 | OP2 | P | OP1 | 0.0° | 60.0° |
| H2 | OP3 | P | OP1 | 0.0° | 180.0° |
| H3 | C1' | C2' | H4 | 149.1° | 146.4° |
| H4 | C2' | O2' | H5 | 59.5° | 61.3° |
| H4 | C2' | C3' | H6 | 13.0° | 0.0° |
| H6 | C3' | C4' | H7 | 131.8° | 146.4° |
| H7 | C4' | C5' | H8 | 77.0° | 67.2° |
| H7 | C4' | C5' | H9 | 163.6° | 172.7° |
| H14 | CA | N | H15 | 122.2° | 0.0° |
| H14 | CA | CB | H17 | 122.9° | 175.0° |
| H14 | CA | CB | H18 | 117.0° | 65.1° |
| H15 | N | CN | H16 | 179.6° | 0.0° |
| H17 | CB | CG | H19 | 127.0° | 180.0° |
| H17 | CB | CG | H20 | 113.8° | 59.9° |
| H18 | CB | CG | H19 | 6.9° | 60.0° |
| H18 | CB | CG | H20 | 126.1° | 179.9° |
| H21 | CE | H22 | H23 | 120.0° | 119.9° |
