GMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.36Å | |
| C6 | C5 | doub | 1.40Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.47Å | Aromatic |
| C2' | N1' | sing | 1.49Å | 1.48Å | |
| C2' | C3' | sing | 1.54Å | 1.51Å | |
| C5 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | N1' | sing | 1.47Å | 1.47Å | |
| C9 | C8 | doub | 1.35Å | 1.40Å | Aromatic |
| N1' | C1' | sing | 1.49Å | 1.49Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.54Å | 1.51Å | |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C1' | C4' | sing | 1.54Å | 1.52Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C5' | S5' | sing | 1.82Å | 1.76Å | |
| S5' | CG | sing | 1.81Å | 1.77Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.53Å | 1.52Å | |
| OXT | C | sing | 1.43Å | 1.43Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| OXT | H3 | sing | 0.97Å | 0.95Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CG | H9 | sing | 1.09Å | 1.10Å | |
| C5' | H10 | sing | 1.09Å | 1.10Å | |
| C5' | H11 | sing | 1.09Å | 1.10Å | |
| C4' | H12 | sing | 1.09Å | 1.10Å | |
| C1' | H13 | sing | 1.09Å | 1.10Å | |
| C1' | H14 | sing | 1.09Å | 1.10Å | |
| C3' | H15 | sing | 1.09Å | 1.10Å | |
| O3' | H16 | sing | 0.97Å | 0.95Å | |
| C2' | H17 | sing | 1.09Å | 1.10Å | |
| C2' | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| N7 | H23 | sing | 0.97Å | 1.00Å | |
| C2 | H24 | sing | 1.08Å | 1.08Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 123.2° | 122.4° |
| C2 | N1 | C6 | 121.7° | 121.3° |
| N1 | C2 | H24 | 118.4° | 118.8° |
| C2 | N3 | C4 | 118.8° | 120.4° |
| N3 | C2 | H24 | 118.4° | 118.8° |
| N1 | C6 | N6 | 121.7° | 120.7° |
| N1 | C6 | C5 | 118.4° | 118.6° |
| N3 | C4 | C5 | 122.1° | 119.1° |
| N3 | C4 | C9 | 131.8° | 134.9° |
| N6 | C6 | C5 | 119.9° | 120.7° |
| C6 | N6 | H25 | 109.5° | 120.0° |
| C6 | N6 | H26 | 109.5° | 120.0° |
| C6 | C5 | C4 | 115.7° | 118.1° |
| C6 | C5 | N7 | 136.4° | 134.5° |
| C5 | C4 | C9 | 106.1° | 106.0° |
| C4 | C5 | N7 | 107.9° | 107.3° |
| C4 | C9 | C10 | 128.7° | 126.5° |
| C4 | C9 | C8 | 104.7° | 107.0° |
| N1' | C2' | C3' | 100.2° | 104.6° |
| C2' | N1' | C10 | 112.0° | 111.0° |
| C2' | N1' | C1' | 107.6° | 104.2° |
| N1' | C2' | H17 | 111.7° | 110.4° |
| N1' | C2' | H18 | 111.7° | 110.4° |
| C2' | C3' | O3' | 107.4° | 110.3° |
| C2' | C3' | C4' | 103.0° | 105.1° |
| C2' | C3' | H15 | 110.8° | 110.4° |
| C3' | C2' | H17 | 111.7° | 110.4° |
| C3' | C2' | H18 | 111.7° | 110.4° |
| C5 | N7 | C8 | 110.7° | 109.8° |
| C5 | N7 | H23 | 124.7° | 125.1° |
| C9 | C10 | N1' | 119.4° | 109.5° |
| C10 | C9 | C8 | 126.5° | 126.5° |
| C9 | C10 | H20 | 106.9° | 109.5° |
| C9 | C10 | H21 | 106.9° | 109.5° |
| C10 | N1' | C1' | 114.9° | 111.1° |
| N1' | C10 | H20 | 106.9° | 109.5° |
| N1' | C10 | H21 | 107.0° | 109.5° |
| C9 | C8 | N7 | 110.7° | 109.9° |
| C9 | C8 | H22 | 124.7° | 125.0° |
| N1' | C1' | C4' | 105.2° | 104.6° |
| N1' | C1' | H13 | 110.5° | 110.4° |
| N1' | C1' | H14 | 110.5° | 110.5° |
| O3' | C3' | C4' | 112.4° | 110.3° |
| O3' | C3' | H15 | 112.1° | 110.3° |
| C3' | O3' | H16 | 109.5° | 114.0° |
| C3' | C4' | C1' | 104.2° | 105.1° |
| C3' | C4' | C5' | 112.4° | 110.3° |
| C3' | C4' | H12 | 110.4° | 110.3° |
| C4' | C3' | H15 | 110.8° | 110.3° |
| N7 | C8 | H22 | 124.7° | 125.1° |
| C8 | N7 | H23 | 124.6° | 125.1° |
| C1' | C4' | C5' | 109.2° | 110.3° |
| C1' | C4' | H12 | 110.3° | 110.3° |
| C4' | C1' | H13 | 110.5° | 110.4° |
| C4' | C1' | H14 | 110.5° | 110.4° |
| C4' | C5' | S5' | 112.7° | 109.5° |
| C4' | C5' | H10 | 108.7° | 109.5° |
| C4' | C5' | H11 | 108.6° | 109.4° |
| C5' | C4' | H12 | 110.2° | 110.3° |
| C5' | S5' | CG | 102.3° | 103.0° |
| S5' | C5' | H10 | 108.7° | 109.5° |
| S5' | C5' | H11 | 108.7° | 109.4° |
| S5' | CG | CB | 114.8° | 109.5° |
| S5' | CG | H8 | 108.1° | 109.5° |
| S5' | CG | H9 | 108.1° | 109.5° |
| CG | CB | CA | 107.5° | 109.5° |
| CG | CB | H6 | 110.0° | 109.5° |
| CG | CB | H7 | 110.0° | 109.5° |
| CB | CG | H8 | 108.2° | 109.5° |
| CB | CG | H9 | 108.1° | 109.5° |
| CB | CA | C | 113.4° | 109.5° |
| CB | CA | H4 | 108.5° | 109.5° |
| CB | CA | H5 | 108.5° | 109.5° |
| CA | CB | H6 | 110.0° | 109.5° |
| CA | CB | H7 | 110.0° | 109.5° |
| CA | C | OXT | 108.3° | 109.4° |
| CA | C | H1 | 109.7° | 109.4° |
| CA | C | H2 | 109.7° | 109.4° |
| C | CA | H4 | 108.5° | 109.5° |
| C | CA | H5 | 108.5° | 109.5° |
| OXT | C | H1 | 109.8° | 109.5° |
| OXT | C | H2 | 109.8° | 109.4° |
| C | OXT | H3 | 109.5° | 113.9° |
| H1 | C | H2 | 109.5° | 109.6° |
| H4 | CA | H5 | 109.5° | 109.5° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H8 | CG | H9 | 109.5° | 109.5° |
| H10 | C5' | H11 | 109.4° | 109.5° |
| H13 | C1' | H14 | 109.5° | 110.4° |
| H17 | C2' | H18 | 109.5° | 110.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| H25 | N6 | H26 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H24 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.7° | 0.1° |
| C2 | N1 | C6 | N6 | 179.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.3° |
| N3 | C2 | N1 | C6 | 1.0° | 0.1° |
| C2 | N3 | C4 | C5 | 0.1° | 0.1° |
| C2 | N3 | C4 | C9 | 179.1° | 179.6° |
| N1 | C6 | N6 | C5 | 179.8° | 179.6° |
| N1 | C6 | C5 | C4 | 0.1° | 0.3° |
| N1 | C6 | C5 | N7 | 179.4° | 179.9° |
| C6 | N1 | C2 | H24 | 179.0° | 180.0° |
| N1 | C6 | N6 | H25 | 0.0° | 0.0° |
| N1 | C6 | N6 | H26 | 120.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | C5 | C9 | 179.2° | 179.7° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| N3 | C4 | C9 | C10 | 3.2° | 0.2° |
| N3 | C4 | C9 | C8 | 179.8° | 180.0° |
| C4 | N3 | C2 | H24 | 179.3° | 179.8° |
| N6 | C6 | C5 | C4 | 179.8° | 180.0° |
| N6 | C6 | C5 | N7 | 0.4° | 0.2° |
| C6 | N6 | H25 | H26 | 120.0° | 179.9° |
| C6 | C5 | C4 | N7 | 179.6° | 179.9° |
| C6 | C5 | C4 | C9 | 179.0° | 179.8° |
| C6 | C5 | N7 | C8 | 179.2° | 180.0° |
| C6 | C5 | N7 | H23 | 0.8° | 0.1° |
| C5 | C6 | N6 | H25 | 179.8° | 179.7° |
| C5 | C6 | N6 | H26 | 60.2° | 0.4° |
| C5 | C4 | C9 | C10 | 177.7° | 179.9° |
| C5 | C4 | C9 | C8 | 0.7° | 0.3° |
| C4 | C5 | N7 | C8 | 0.2° | 0.2° |
| C4 | C5 | N7 | H23 | 179.8° | 179.7° |
| C9 | C4 | C5 | N7 | 0.6° | 0.3° |
| C4 | C9 | C10 | C8 | 176.4° | 179.7° |
| C4 | C9 | C10 | N1' | 79.9° | 79.7° |
| C4 | C9 | C8 | N7 | 0.6° | 0.2° |
| C4 | C9 | C10 | H20 | 158.8° | 40.3° |
| C4 | C9 | C10 | H21 | 41.5° | 160.2° |
| C4 | C9 | C8 | H22 | 179.4° | 179.8° |
| N1' | C2' | C3' | H17 | 118.5° | 118.8° |
| N1' | C2' | C3' | H18 | 118.5° | 118.8° |
| C2' | N1' | C10 | C9 | 77.6° | 69.9° |
| C2' | N1' | C10 | C1' | 123.3° | 115.4° |
| N1' | C2' | C3' | O3' | 74.7° | 95.0° |
| N1' | C2' | C3' | C4' | 44.2° | 23.9° |
| C2' | N1' | C1' | C4' | 16.2° | 39.4° |
| C2' | N1' | C1' | H13 | 103.1° | 158.2° |
| C2' | N1' | C1' | H14 | 135.5° | 79.4° |
| N1' | C2' | C3' | H15 | 162.7° | 142.8° |
| N1' | C2' | H17 | H18 | 124.3° | 122.5° |
| C2' | N1' | C10 | H20 | 161.0° | 170.1° |
| C2' | N1' | C10 | H21 | 43.8° | 50.2° |
| C3' | C2' | N1' | C10 | 164.8° | 159.1° |
| C3' | C2' | N1' | C1' | 37.5° | 39.5° |
| C2' | C3' | O3' | C4' | 112.5° | 115.6° |
| C2' | C3' | O3' | H15 | 121.9° | 122.3° |
| C2' | C3' | C4' | H15 | 118.5° | 119.0° |
| C2' | C3' | C4' | C1' | 35.1° | 0.1° |
| C2' | C3' | C4' | C5' | 83.0° | 118.8° |
| C2' | C3' | C4' | H12 | 153.5° | 119.0° |
| C2' | C3' | O3' | H16 | 180.0° | 64.4° |
| C3' | C2' | H17 | H18 | 124.3° | 122.4° |
| C5 | N7 | C8 | C9 | 0.3° | 0.1° |
| C5 | N7 | C8 | H23 | 180.0° | 179.9° |
| C5 | N7 | C8 | H22 | 179.7° | 180.0° |
| C9 | C10 | N1' | H20 | 121.4° | 120.0° |
| C9 | C10 | N1' | H21 | 121.4° | 120.0° |
| C9 | C10 | N1' | C1' | 45.7° | 174.7° |
| C10 | C9 | C8 | N7 | 177.7° | 180.0° |
| C9 | C10 | H20 | H21 | 115.5° | 120.0° |
| C10 | C9 | C8 | H22 | 2.3° | 0.1° |
| N1' | C10 | C9 | C8 | 103.7° | 100.0° |
| C10 | N1' | C1' | C4' | 141.8° | 159.0° |
| C10 | N1' | C1' | H13 | 22.5° | 82.3° |
| C10 | N1' | C1' | H14 | 98.9° | 40.1° |
| C10 | N1' | C2' | H17 | 76.7° | 40.3° |
| C10 | N1' | C2' | H18 | 46.4° | 82.2° |
| N1' | C10 | H20 | H21 | 115.6° | 120.0° |
| C9 | C8 | N7 | H22 | 180.0° | 180.0° |
| C8 | C9 | C10 | H20 | 17.7° | 140.0° |
| C8 | C9 | C10 | H21 | 134.9° | 20.1° |
| C9 | C8 | N7 | H23 | 179.7° | 179.9° |
| N1' | C1' | C4' | C3' | 12.0° | 23.8° |
| N1' | C1' | C4' | H13 | 119.3° | 118.8° |
| N1' | C1' | C4' | H14 | 119.3° | 118.9° |
| N1' | C1' | C4' | C5' | 108.3° | 142.7° |
| N1' | C1' | C4' | H12 | 130.5° | 95.1° |
| N1' | C1' | H13 | H14 | 122.0° | 122.5° |
| C1' | N1' | C2' | H17 | 156.0° | 79.3° |
| C1' | N1' | C2' | H18 | 80.9° | 158.2° |
| C1' | N1' | C10 | H20 | 75.7° | 54.7° |
| C1' | N1' | C10 | H21 | 167.0° | 65.3° |
| O3' | C3' | C4' | H15 | 126.3° | 122.1° |
| O3' | C3' | C4' | C1' | 80.2° | 118.8° |
| O3' | C3' | C4' | C5' | 161.8° | 122.3° |
| O3' | C3' | C4' | H12 | 38.3° | 0.1° |
| O3' | C3' | C2' | H17 | 43.8° | 146.2° |
| O3' | C3' | C2' | H18 | 166.9° | 23.8° |
| C3' | C4' | C1' | C5' | 120.3° | 118.9° |
| C3' | C4' | C1' | H12 | 118.5° | 118.9° |
| C3' | C4' | C5' | H12 | 123.6° | 122.2° |
| C3' | C4' | C5' | S5' | 79.3° | 176.4° |
| C3' | C4' | C5' | H10 | 41.2° | 63.6° |
| C3' | C4' | C5' | H11 | 160.2° | 56.5° |
| C3' | C4' | C1' | H13 | 131.3° | 142.6° |
| C3' | C4' | C1' | H14 | 107.3° | 95.1° |
| C4' | C3' | O3' | H16 | 67.5° | 180.0° |
| C4' | C3' | C2' | H17 | 162.6° | 94.9° |
| C4' | C3' | C2' | H18 | 74.3° | 142.6° |
| C1' | C4' | C5' | H12 | 121.3° | 122.1° |
| C1' | C4' | C5' | S5' | 165.6° | 67.9° |
| C1' | C4' | C5' | H10 | 73.9° | 52.1° |
| C1' | C4' | C5' | H11 | 45.1° | 172.2° |
| C4' | C1' | H13 | H14 | 122.0° | 122.4° |
| C1' | C4' | C3' | H15 | 153.5° | 119.0° |
| C4' | C5' | S5' | H10 | 120.5° | 120.1° |
| C4' | C5' | S5' | H11 | 120.5° | 119.9° |
| C4' | C5' | S5' | CG | 76.6° | 180.0° |
| C4' | C5' | H10 | H11 | 118.5° | 120.0° |
| C5' | C4' | C1' | H13 | 11.0° | 98.5° |
| C5' | C4' | C1' | H14 | 132.4° | 23.8° |
| C5' | C4' | C3' | H15 | 35.5° | 0.1° |
| C5' | S5' | CG | CB | 172.1° | 180.0° |
| C5' | S5' | CG | H8 | 51.3° | 60.0° |
| C5' | S5' | CG | H9 | 67.1° | 60.0° |
| S5' | C5' | H10 | H11 | 118.5° | 120.0° |
| S5' | C5' | C4' | H12 | 44.3° | 54.2° |
| S5' | CG | CB | H8 | 120.8° | 120.0° |
| S5' | CG | CB | H9 | 120.8° | 120.0° |
| S5' | CG | CB | CA | 172.2° | 180.0° |
| S5' | CG | CB | H6 | 68.1° | 60.0° |
| S5' | CG | CB | H7 | 52.5° | 60.0° |
| S5' | CG | H8 | H9 | 117.6° | 120.0° |
| CG | S5' | C5' | H10 | 162.9° | 59.9° |
| CG | S5' | C5' | H11 | 43.9° | 60.0° |
| CG | CB | CA | H6 | 119.7° | 120.0° |
| CG | CB | CA | H7 | 119.7° | 120.0° |
| CG | CB | CA | C | 166.7° | 180.0° |
| CG | CB | CA | H4 | 46.1° | 60.0° |
| CG | CB | CA | H5 | 72.7° | 60.0° |
| CG | CB | H6 | H7 | 120.9° | 120.0° |
| CB | CG | H8 | H9 | 117.6° | 120.0° |
| CB | CA | C | H4 | 120.6° | 120.0° |
| CB | CA | C | H5 | 120.6° | 120.0° |
| CB | CA | C | OXT | 67.7° | 180.0° |
| CB | CA | C | H1 | 52.1° | 60.0° |
| CB | CA | C | H2 | 172.5° | 60.0° |
| CB | CA | H4 | H5 | 118.2° | 120.0° |
| CA | CB | H6 | H7 | 121.0° | 120.0° |
| CA | CB | CG | H8 | 51.4° | 60.0° |
| CA | CB | CG | H9 | 67.0° | 60.0° |
| CA | C | OXT | H1 | 119.8° | 119.9° |
| CA | C | OXT | H2 | 119.8° | 119.9° |
| CA | C | H1 | H2 | 120.5° | 120.0° |
| CA | C | OXT | H3 | 180.0° | 180.0° |
| C | CA | H4 | H5 | 118.2° | 120.0° |
| C | CA | CB | H6 | 73.7° | 60.0° |
| C | CA | CB | H7 | 47.0° | 60.0° |
| OXT | C | H1 | H2 | 120.6° | 120.1° |
| OXT | C | CA | H4 | 171.7° | 59.9° |
| OXT | C | CA | H5 | 52.9° | 60.0° |
| H1 | C | OXT | H3 | 60.2° | 60.0° |
| H1 | C | CA | H4 | 68.5° | 180.0° |
| H1 | C | CA | H5 | 172.7° | 60.0° |
| H2 | C | OXT | H3 | 60.2° | 60.1° |
| H2 | C | CA | H4 | 51.9° | 60.0° |
| H2 | C | CA | H5 | 66.9° | 180.0° |
| H4 | CA | CB | H6 | 165.8° | 180.0° |
| H4 | CA | CB | H7 | 73.6° | 60.0° |
| H5 | CA | CB | H6 | 46.9° | 60.0° |
| H5 | CA | CB | H7 | 167.6° | 180.0° |
| H6 | CB | CG | H8 | 171.1° | NaN° |
| H6 | CB | CG | H9 | 52.7° | 60.0° |
| H7 | CB | CG | H8 | 68.3° | 60.0° |
| H7 | CB | CG | H9 | 173.3° | NaN° |
| H10 | C5' | C4' | H12 | 164.8° | 174.3° |
| H11 | C5' | C4' | H12 | 76.2° | 65.7° |
| H12 | C4' | C1' | H13 | 110.2° | 23.6° |
| H12 | C4' | C1' | H14 | 11.1° | 146.0° |
| H12 | C4' | C3' | H15 | 88.0° | 122.0° |
| H15 | C3' | O3' | H16 | 58.1° | 57.9° |
| H15 | C3' | C2' | H17 | 78.9° | 24.0° |
| H15 | C3' | C2' | H18 | 44.2° | 98.5° |
| H22 | C8 | N7 | H23 | 0.3° | 0.1° |
