MTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C8A | sing | 1.34Å | 1.44Å | Aromatic |
| C2 | NA2 | sing | 1.38Å | 1.41Å | |
| C2 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| NA2 | HN21 | sing | 0.97Å | 1.02Å | |
| NA2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | NA4 | sing | 1.38Å | 1.31Å | |
| C4 | C4A | sing | 1.46Å | 1.44Å | Aromatic |
| NA4 | HN41 | sing | 0.97Å | 1.02Å | |
| NA4 | HN42 | sing | 0.97Å | 1.02Å | |
| C4A | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C4A | C8A | doub | 1.42Å | 1.34Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.28Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.53Å | |
| C7 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C8A | sing | 1.34Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.46Å | 1.57Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| N10 | CM | sing | 1.47Å | 1.54Å | |
| N10 | C14 | sing | 1.39Å | 1.40Å | |
| CM | HM1 | sing | 1.09Å | 1.11Å | |
| CM | HM2 | sing | 1.09Å | 1.11Å | |
| CM | HM3 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C | sing | 1.48Å | 1.46Å | |
| C12 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.31Å | |
| N | CA | sing | 1.46Å | 1.42Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | CT | sing | 1.51Å | 1.41Å | |
| CA | CB | sing | 1.53Å | 1.49Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CT | O1 | doub | 1.21Å | 1.36Å | |
| CT | O2 | sing | 1.34Å | 1.29Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.65Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.74Å | |
| CG | HG1 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.12Å | |
| CD | OE1 | doub | 1.21Å | 1.38Å | |
| CD | OE2 | sing | 1.34Å | 1.34Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 113.7° | 121.1° |
| N1 | C2 | NA2 | 118.0° | 118.2° |
| N1 | C2 | N3 | 124.5° | 123.5° |
| N1 | C8A | C4A | 121.2° | 118.6° |
| N1 | C8A | N8 | 112.6° | 121.9° |
| NA2 | C2 | N3 | 117.5° | 118.3° |
| C2 | NA2 | HN21 | 118.0° | 120.0° |
| C2 | NA2 | HN22 | 109.2° | 120.0° |
| C2 | N3 | C4 | 121.5° | 121.3° |
| HN21 | NA2 | HN22 | 109.1° | 120.0° |
| N3 | C4 | NA4 | 119.5° | 121.1° |
| N3 | C4 | C4A | 116.1° | 117.7° |
| NA4 | C4 | C4A | 124.2° | 121.1° |
| C4 | NA4 | HN41 | 119.5° | 120.0° |
| C4 | NA4 | HN42 | 108.6° | 120.0° |
| C4 | C4A | N5 | 114.7° | 122.2° |
| C4 | C4A | C8A | 121.6° | 117.8° |
| HN41 | NA4 | HN42 | 108.7° | 120.1° |
| N5 | C4A | C8A | 123.2° | 120.0° |
| C4A | N5 | C6 | 112.2° | 119.5° |
| C4A | C8A | N8 | 125.0° | 119.4° |
| N5 | C6 | C7 | 122.5° | 120.7° |
| N5 | C6 | C9 | 115.0° | 119.7° |
| C7 | C6 | C9 | 122.0° | 119.7° |
| C6 | C7 | N8 | 131.2° | 120.8° |
| C6 | C7 | H7 | 111.4° | 119.6° |
| C6 | C9 | N10 | 113.2° | 109.5° |
| C6 | C9 | H91 | 110.8° | 109.4° |
| C6 | C9 | H92 | 110.8° | 109.4° |
| N8 | C7 | H7 | 117.4° | 119.6° |
| C7 | N8 | C8A | 104.7° | 119.5° |
| N10 | C9 | H91 | 110.8° | 109.5° |
| N10 | C9 | H92 | 110.8° | 109.5° |
| C9 | N10 | CM | 101.8° | 120.0° |
| C9 | N10 | C14 | 123.3° | 120.0° |
| H91 | C9 | H92 | 99.6° | 109.5° |
| CM | N10 | C14 | 134.5° | 120.0° |
| N10 | CM | HM1 | 101.8° | 109.5° |
| N10 | CM | HM2 | 115.1° | 109.5° |
| N10 | CM | HM3 | 115.1° | 109.5° |
| N10 | C14 | C13 | 115.1° | 120.0° |
| N10 | C14 | C15 | 123.1° | 120.0° |
| HM1 | CM | HM2 | 115.2° | 109.5° |
| HM1 | CM | HM3 | 115.0° | 109.5° |
| HM2 | CM | HM3 | 95.4° | 109.4° |
| C12 | C11 | C16 | 125.9° | 119.9° |
| C12 | C11 | C | 113.8° | 120.0° |
| C11 | C12 | C13 | 116.9° | 119.9° |
| C11 | C12 | H12 | 123.1° | 120.1° |
| C16 | C11 | C | 119.9° | 120.1° |
| C11 | C16 | C15 | 113.9° | 120.0° |
| C11 | C16 | H16 | 125.8° | 120.0° |
| C11 | C | O | 119.6° | 120.0° |
| C11 | C | N | 114.7° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 118.5° | 120.1° |
| C12 | C13 | H13 | 119.0° | 120.0° |
| C14 | C13 | H13 | 122.5° | 119.9° |
| C13 | C14 | C15 | 121.5° | 120.1° |
| C14 | C15 | C16 | 122.6° | 120.1° |
| C14 | C15 | H15 | 121.1° | 120.0° |
| C16 | C15 | H15 | 116.3° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| O | C | N | 125.3° | 120.0° |
| C | N | CA | 124.7° | 120.0° |
| C | N | HN | 113.2° | 120.0° |
| CA | N | HN | 122.1° | 120.0° |
| N | CA | CT | 110.5° | 109.5° |
| N | CA | CB | 110.5° | 109.5° |
| N | CA | HA | 106.7° | 109.5° |
| CT | CA | CB | 104.9° | 109.5° |
| CT | CA | HA | 112.2° | 109.4° |
| CA | CT | O1 | 116.9° | 120.0° |
| CA | CT | O2 | 134.4° | 120.0° |
| CB | CA | HA | 112.0° | 109.4° |
| CA | CB | CG | 106.9° | 109.5° |
| CA | CB | HB1 | 113.2° | 109.4° |
| CA | CB | HB2 | 113.2° | 109.5° |
| O1 | CT | O2 | 107.6° | 120.0° |
| CT | O2 | HO2 | 134.4° | 120.0° |
| CG | CB | HB1 | 113.1° | 109.5° |
| CG | CB | HB2 | 113.2° | 109.5° |
| CB | CG | CD | 129.7° | 109.5° |
| CB | CG | HG1 | 105.2° | 109.4° |
| CB | CG | HG2 | 105.2° | 109.5° |
| HB1 | CB | HB2 | 97.2° | 109.5° |
| CD | CG | HG1 | 105.1° | 109.5° |
| CD | CG | HG2 | 105.1° | 109.5° |
| CG | CD | OE1 | 106.2° | 120.0° |
| CG | CD | OE2 | 105.2° | 120.1° |
| HG1 | CG | HG2 | 104.0° | 109.4° |
| OE1 | CD | OE2 | 133.0° | 119.9° |
| CD | OE2 | HOE2 | 105.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | NA2 | N3 | 176.9° | 179.9° |
| N1 | C2 | NA2 | HN21 | 180.0° | 179.9° |
| N1 | C2 | NA2 | HN22 | 54.7° | 0.0° |
| N1 | C2 | N3 | C4 | 7.1° | 0.2° |
| C2 | N1 | C8A | C4A | 13.0° | 0.0° |
| C2 | N1 | C8A | N8 | 178.6° | 180.0° |
| C8A | N1 | C2 | NA2 | 171.1° | 180.0° |
| C8A | N1 | C2 | N3 | 12.2° | 0.1° |
| N1 | C8A | C4A | C4 | 9.0° | 0.0° |
| N1 | C8A | C4A | N5 | 179.9° | 179.8° |
| N1 | C8A | C4A | N8 | 166.9° | 180.0° |
| N1 | C8A | N8 | C7 | 179.8° | 180.0° |
| C2 | NA2 | HN21 | HN22 | 125.3° | 179.9° |
| NA2 | C2 | N3 | C4 | 176.2° | 179.9° |
| N3 | C2 | NA2 | HN21 | 3.1° | 0.0° |
| N3 | C2 | NA2 | HN22 | 122.2° | 179.9° |
| C2 | N3 | C4 | NA4 | 174.5° | 180.0° |
| C2 | N3 | C4 | C4A | 1.7° | 0.2° |
| N3 | C4 | NA4 | C4A | 175.9° | 179.8° |
| N3 | C4 | NA4 | HN41 | 180.0° | 0.1° |
| N3 | C4 | NA4 | HN42 | 54.7° | 179.9° |
| N3 | C4 | C4A | N5 | 174.8° | 179.7° |
| N3 | C4 | C4A | C8A | 2.9° | 0.1° |
| C4 | NA4 | HN41 | HN42 | 125.2° | 179.9° |
| NA4 | C4 | C4A | N5 | 1.2° | 0.1° |
| NA4 | C4 | C4A | C8A | 173.1° | 179.9° |
| C4A | C4 | NA4 | HN41 | 4.1° | 179.9° |
| C4A | C4 | NA4 | HN42 | 129.4° | 0.1° |
| C4 | C4A | N5 | C8A | 171.7° | 179.8° |
| C4 | C4A | N5 | C6 | 175.8° | 179.7° |
| C4 | C4A | C8A | N8 | 175.9° | 180.0° |
| C4A | N5 | C6 | C7 | 3.2° | 0.5° |
| C4A | N5 | C6 | C9 | 175.1° | 179.8° |
| N5 | C4A | C8A | N8 | 13.0° | 0.2° |
| C8A | C4A | N5 | C6 | 4.1° | 0.5° |
| C4A | C8A | N8 | C7 | 12.0° | 0.0° |
| N5 | C6 | C7 | C9 | 171.4° | 179.8° |
| N5 | C6 | C7 | N8 | 2.5° | 0.2° |
| N5 | C6 | C7 | H7 | 177.4° | 179.8° |
| N5 | C6 | C9 | N10 | 156.8° | 90.3° |
| N5 | C6 | C9 | H91 | 31.5° | 149.7° |
| N5 | C6 | C9 | H92 | 78.0° | 29.7° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C8A | 4.7° | 0.0° |
| C7 | C6 | C9 | N10 | 31.2° | 90.0° |
| C7 | C6 | C9 | H91 | 156.5° | 30.0° |
| C7 | C6 | C9 | H92 | 94.0° | 150.1° |
| C9 | C6 | C7 | N8 | 173.9° | 180.0° |
| C9 | C6 | C7 | H7 | 6.1° | 0.0° |
| C6 | C9 | N10 | H91 | 125.2° | 120.0° |
| C6 | C9 | N10 | H92 | 125.2° | 120.0° |
| C6 | C9 | H91 | H92 | 116.7° | 120.0° |
| C6 | C9 | N10 | CM | 123.1° | 90.0° |
| C6 | C9 | N10 | C14 | 51.5° | 90.0° |
| H7 | C7 | N8 | C8A | 175.3° | 180.0° |
| N10 | C9 | H91 | H92 | 116.7° | 120.0° |
| C9 | N10 | CM | C14 | 173.8° | 180.0° |
| C9 | N10 | CM | HM1 | 180.0° | 0.0° |
| C9 | N10 | CM | HM2 | 54.7° | 120.0° |
| C9 | N10 | CM | HM3 | 54.8° | 120.0° |
| C9 | N10 | C14 | C13 | 171.0° | 180.0° |
| C9 | N10 | C14 | C15 | 15.5° | 0.2° |
| H91 | C9 | N10 | CM | 111.6° | 150.1° |
| H91 | C9 | N10 | C14 | 73.7° | 30.0° |
| H92 | C9 | N10 | CM | 2.1° | 30.0° |
| H92 | C9 | N10 | C14 | 176.8° | 150.0° |
| N10 | CM | HM1 | HM2 | 125.3° | 120.0° |
| N10 | CM | HM1 | HM3 | 125.2° | 120.0° |
| N10 | CM | HM2 | HM3 | 121.0° | 120.0° |
| CM | N10 | C14 | C13 | 1.7° | 0.0° |
| CM | N10 | C14 | C15 | 171.8° | 179.8° |
| C14 | N10 | CM | HM1 | 6.2° | 180.0° |
| C14 | N10 | CM | HM2 | 131.5° | 60.0° |
| C14 | N10 | CM | HM3 | 119.0° | 60.0° |
| N10 | C14 | C13 | C12 | 178.3° | 180.0° |
| N10 | C14 | C13 | C15 | 173.6° | 179.8° |
| N10 | C14 | C13 | H13 | 1.6° | 0.0° |
| N10 | C14 | C15 | C16 | 176.2° | 179.7° |
| N10 | C14 | C15 | H15 | 3.9° | 0.2° |
| HM1 | CM | HM2 | HM3 | 120.9° | 120.0° |
| C12 | C11 | C16 | C | 173.1° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 5.3° | 0.0° |
| C11 | C12 | C13 | H13 | 174.7° | 180.0° |
| C12 | C11 | C16 | C15 | 6.7° | 0.4° |
| C12 | C11 | C16 | H16 | 173.3° | 180.0° |
| C12 | C11 | C | O | 18.5° | 0.0° |
| C12 | C11 | C | N | 154.0° | 180.0° |
| C16 | C11 | C12 | C13 | 2.1° | 0.1° |
| C16 | C11 | C12 | H12 | 178.0° | 179.9° |
| C11 | C16 | C15 | C14 | 3.9° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 176.0° | 179.9° |
| C16 | C11 | C | O | 155.4° | 180.0° |
| C16 | C11 | C | N | 32.2° | 0.1° |
| C | C11 | C12 | C13 | 175.5° | 180.0° |
| C | C11 | C12 | H12 | 4.6° | 0.0° |
| C | C11 | C16 | C15 | 179.8° | 179.7° |
| C | C11 | C16 | H16 | 0.3° | 0.1° |
| C11 | C | O | N | 171.6° | 179.9° |
| C11 | C | N | CA | 173.4° | 180.0° |
| C11 | C | N | HN | 6.6° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 8.0° | 0.2° |
| H12 | C12 | C13 | C14 | 174.7° | 180.0° |
| H12 | C12 | C13 | H13 | 5.3° | 0.0° |
| C13 | C14 | C15 | C16 | 3.1° | 0.5° |
| C13 | C14 | C15 | H15 | 177.0° | 180.0° |
| H13 | C13 | C14 | C15 | 172.0° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | H16 | 176.1° | 179.8° |
| H15 | C15 | C16 | H16 | 3.9° | 0.3° |
| O | C | N | CA | 14.6° | 0.1° |
| O | C | N | HN | 165.4° | 180.0° |
| C | N | CA | HN | 179.9° | 179.9° |
| C | N | CA | CT | 123.8° | 89.9° |
| C | N | CA | CB | 120.5° | 150.0° |
| C | N | CA | HA | 1.6° | 30.1° |
| N | CA | CT | CB | 119.1° | 120.0° |
| N | CA | CT | HA | 119.0° | 120.0° |
| N | CA | CB | HA | 118.9° | 120.0° |
| N | CA | CT | O1 | 32.9° | 150.0° |
| N | CA | CT | O2 | 161.4° | 30.0° |
| N | CA | CB | CG | 79.7° | 59.9° |
| N | CA | CB | HB1 | 45.5° | 60.0° |
| N | CA | CB | HB2 | 155.0° | 180.0° |
| HN | N | CA | CT | 56.3° | 90.0° |
| HN | N | CA | CB | 59.4° | 30.1° |
| HN | N | CA | HA | 178.5° | 150.0° |
| CT | CA | CB | HA | 121.9° | 120.0° |
| CA | CT | O1 | O2 | 169.4° | 180.0° |
| CA | CT | O2 | HO2 | 180.0° | 179.9° |
| CT | CA | CB | CG | 161.1° | 180.0° |
| CT | CA | CB | HB1 | 73.6° | 60.0° |
| CT | CA | CB | HB2 | 35.9° | 60.0° |
| CB | CA | CT | O1 | 86.3° | 90.0° |
| CB | CA | CT | O2 | 79.5° | 90.0° |
| CA | CB | CG | HB1 | 125.3° | 119.9° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 119.1° | 120.0° |
| CA | CB | CG | CD | 78.3° | 180.0° |
| CA | CB | CG | HG1 | 46.9° | 60.0° |
| CA | CB | CG | HG2 | 156.4° | 59.9° |
| HA | CA | CT | O1 | 151.9° | 30.0° |
| HA | CA | CT | O2 | 42.4° | 150.0° |
| HA | CA | CB | CG | 39.2° | 60.1° |
| HA | CA | CB | HB1 | 164.4° | 180.0° |
| HA | CA | CB | HB2 | 86.1° | 60.0° |
| O1 | CT | O2 | HO2 | 13.3° | 0.1° |
| CG | CB | HB1 | HB2 | 119.1° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.3° | 120.0° |
| CB | CG | HG1 | HG2 | 110.3° | 119.9° |
| CB | CG | CD | OE1 | 130.3° | 0.0° |
| CB | CG | CD | OE2 | 14.4° | 180.0° |
| HB1 | CB | CG | CD | 156.4° | 60.0° |
| HB1 | CB | CG | HG1 | 78.4° | 179.9° |
| HB1 | CB | CG | HG2 | 31.1° | 60.0° |
| HB2 | CB | CG | CD | 47.0° | 60.0° |
| HB2 | CB | CG | HG1 | 172.2° | 60.0° |
| HB2 | CB | CG | HG2 | 78.3° | 179.9° |
| CD | CG | HG1 | HG2 | 110.3° | 120.0° |
| CG | CD | OE1 | OE2 | 130.3° | 180.0° |
| CG | CD | OE2 | HOE2 | 179.9° | 180.0° |
| HG1 | CG | CD | OE1 | 5.0° | 120.0° |
| HG1 | CG | CD | OE2 | 139.7° | 60.0° |
| HG2 | CG | CD | OE1 | 104.4° | 120.1° |
| HG2 | CG | CD | OE2 | 110.9° | 60.0° |
| OE1 | CD | OE2 | HOE2 | 49.5° | 0.0° |
