MOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C8A | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | NA2 | sing | 1.38Å | 1.45Å | |
| C2 | N3 | sing | 1.33Å | 1.24Å | Aromatic |
| NA2 | HN21 | sing | 0.97Å | 1.02Å | |
| NA2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | NA4 | sing | 1.38Å | 1.27Å | |
| C4 | C4A | sing | 1.40Å | 1.34Å | Aromatic |
| NA4 | HN41 | sing | 0.97Å | 1.02Å | |
| NA4 | HN42 | sing | 0.97Å | 1.02Å | |
| C4A | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C4A | C8A | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.32Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.56Å | |
| C7 | O8 | sing | 1.35Å | 1.32Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| O8 | C8A | sing | 1.34Å | 1.25Å | Aromatic |
| C9 | N10 | sing | 1.47Å | 1.57Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| N10 | CM | sing | 1.47Å | 1.51Å | |
| N10 | C14 | sing | 1.39Å | 1.35Å | |
| CM | HM1 | sing | 1.09Å | 1.11Å | |
| CM | HM2 | sing | 1.09Å | 1.12Å | |
| CM | HM3 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C | sing | 1.47Å | 1.33Å | |
| C12 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.33Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.21Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| N | CA | sing | 1.46Å | 1.49Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | CT | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.57Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CT | O1 | doub | 1.21Å | 1.25Å | |
| CT | O2 | sing | 1.34Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.48Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.51Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | OE1 | doub | 1.21Å | 1.22Å | |
| CD | OE2 | sing | 1.34Å | 1.26Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 109.6° | 120.7° |
| N1 | C2 | NA2 | 108.9° | 118.8° |
| N1 | C2 | N3 | 130.0° | 122.5° |
| N1 | C8A | C4A | 123.8° | 118.5° |
| N1 | C8A | O8 | 118.1° | 134.3° |
| NA2 | C2 | N3 | 121.0° | 118.7° |
| C2 | NA2 | HN21 | 108.9° | 120.0° |
| C2 | NA2 | HN22 | 112.4° | 120.0° |
| C2 | N3 | C4 | 119.1° | 120.9° |
| HN21 | NA2 | HN22 | 112.4° | 120.0° |
| N3 | C4 | NA4 | 114.8° | 120.8° |
| N3 | C4 | C4A | 118.5° | 118.4° |
| NA4 | C4 | C4A | 125.9° | 120.8° |
| C4 | NA4 | HN41 | 114.8° | 120.0° |
| C4 | NA4 | HN42 | 110.3° | 120.0° |
| C4 | C4A | C6 | 144.3° | 135.4° |
| C4 | C4A | C8A | 118.0° | 119.0° |
| HN41 | NA4 | HN42 | 110.2° | 120.0° |
| C6 | C4A | C8A | 97.4° | 105.6° |
| C4A | C6 | C7 | 107.9° | 106.1° |
| C4A | C6 | C9 | 123.4° | 126.9° |
| C4A | C8A | O8 | 118.1° | 107.2° |
| C7 | C6 | C9 | 128.7° | 127.0° |
| C6 | C7 | O8 | 111.7° | 110.0° |
| C6 | C7 | H7 | 124.1° | 125.0° |
| C6 | C9 | N10 | 104.2° | 109.4° |
| C6 | C9 | H91 | 114.2° | 109.4° |
| C6 | C9 | H92 | 114.2° | 109.5° |
| O8 | C7 | H7 | 124.2° | 125.0° |
| C7 | O8 | C8A | 104.7° | 111.0° |
| N10 | C9 | H91 | 114.2° | 109.4° |
| N10 | C9 | H92 | 114.2° | 109.5° |
| C9 | N10 | CM | 104.7° | 119.9° |
| C9 | N10 | C14 | 127.7° | 120.0° |
| H91 | C9 | H92 | 96.2° | 109.5° |
| CM | N10 | C14 | 124.9° | 120.0° |
| N10 | CM | HM1 | 104.7° | 109.5° |
| N10 | CM | HM2 | 114.0° | 109.5° |
| N10 | CM | HM3 | 114.0° | 109.5° |
| N10 | C14 | C13 | 130.3° | 120.0° |
| N10 | C14 | C15 | 119.4° | 119.9° |
| HM1 | CM | HM2 | 114.1° | 109.5° |
| HM1 | CM | HM3 | 114.0° | 109.5° |
| HM2 | CM | HM3 | 96.4° | 109.5° |
| C12 | C11 | C16 | 114.7° | 119.8° |
| C12 | C11 | C | 117.4° | 120.1° |
| C11 | C12 | C13 | 121.5° | 120.0° |
| C11 | C12 | H12 | 118.7° | 120.0° |
| C16 | C11 | C | 127.9° | 120.0° |
| C11 | C16 | C15 | 120.1° | 120.0° |
| C11 | C16 | H16 | 120.5° | 120.1° |
| C11 | C | O | 122.0° | 119.9° |
| C11 | C | N | 116.6° | 120.1° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 126.5° | 120.1° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C13 | H13 | 113.9° | 119.9° |
| C13 | C14 | C15 | 110.1° | 120.1° |
| C14 | C15 | C16 | 126.9° | 120.0° |
| C14 | C15 | H15 | 118.1° | 120.0° |
| C16 | C15 | H15 | 115.0° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| O | C | N | 121.0° | 120.0° |
| C | N | CA | 123.5° | 120.0° |
| C | N | HN | 113.9° | 119.9° |
| CA | N | HN | 122.6° | 120.0° |
| N | CA | CT | 106.5° | 109.5° |
| N | CA | CB | 99.9° | 109.5° |
| N | CA | HA | 115.1° | 109.5° |
| CT | CA | CB | 102.9° | 109.5° |
| CT | CA | HA | 112.6° | 109.5° |
| CA | CT | O1 | 117.7° | 120.0° |
| CA | CT | O2 | 124.9° | 120.0° |
| CB | CA | HA | 118.2° | 109.5° |
| CA | CB | CG | 113.5° | 109.5° |
| CA | CB | HB1 | 110.7° | 109.5° |
| CA | CB | HB2 | 110.7° | 109.5° |
| O1 | CT | O2 | 117.1° | 120.0° |
| CT | O2 | HO2 | 124.9° | 120.0° |
| CG | CB | HB1 | 110.8° | 109.4° |
| CG | CB | HB2 | 110.8° | 109.4° |
| CB | CG | CD | 111.2° | 109.5° |
| CB | CG | HG1 | 111.5° | 109.5° |
| CB | CG | HG2 | 111.5° | 109.5° |
| HB1 | CB | HB2 | 99.6° | 109.5° |
| CD | CG | HG1 | 111.6° | 109.5° |
| CD | CG | HG2 | 111.6° | 109.4° |
| CG | CD | OE1 | 123.7° | 120.0° |
| CG | CD | OE2 | 106.7° | 120.0° |
| HG1 | CG | HG2 | 98.9° | 109.4° |
| OE1 | CD | OE2 | 129.3° | 120.0° |
| CD | OE2 | HOE2 | 106.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | NA2 | N3 | 176.9° | 180.0° |
| N1 | C2 | NA2 | HN21 | 180.0° | 180.0° |
| N1 | C2 | NA2 | HN22 | 54.8° | 0.1° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C8A | C4A | 6.7° | 0.2° |
| C2 | N1 | C8A | O8 | 174.0° | 180.0° |
| C8A | N1 | C2 | NA2 | 175.9° | 180.0° |
| C8A | N1 | C2 | N3 | 7.6° | 0.0° |
| N1 | C8A | C4A | C4 | 0.7° | 0.6° |
| N1 | C8A | C4A | C6 | 175.7° | 179.8° |
| N1 | C8A | C4A | O8 | 179.4° | 179.8° |
| N1 | C8A | O8 | C7 | 173.8° | 180.0° |
| C2 | NA2 | HN21 | HN22 | 125.2° | 179.9° |
| NA2 | C2 | N3 | C4 | 176.4° | 180.0° |
| N3 | C2 | NA2 | HN21 | 3.1° | 0.0° |
| N3 | C2 | NA2 | HN22 | 128.3° | 179.9° |
| C2 | N3 | C4 | NA4 | 178.9° | 179.9° |
| C2 | N3 | C4 | C4A | 8.4° | 0.4° |
| N3 | C4 | NA4 | C4A | 169.6° | 179.7° |
| N3 | C4 | NA4 | HN41 | 180.0° | 0.0° |
| N3 | C4 | NA4 | HN42 | 54.7° | 180.0° |
| N3 | C4 | C4A | C6 | 180.0° | 179.6° |
| N3 | C4 | C4A | C8A | 8.6° | 0.6° |
| C4 | NA4 | HN41 | HN42 | 125.3° | 179.9° |
| NA4 | C4 | C4A | C6 | 10.7° | 0.8° |
| NA4 | C4 | C4A | C8A | 177.9° | 179.7° |
| C4A | C4 | NA4 | HN41 | 10.4° | 179.7° |
| C4A | C4 | NA4 | HN42 | 114.9° | 0.3° |
| C4 | C4A | C6 | C8A | 172.3° | 179.0° |
| C4 | C4A | C6 | C7 | 172.5° | 179.4° |
| C4 | C4A | C6 | C9 | 7.4° | 0.8° |
| C4 | C4A | C8A | O8 | 178.7° | 179.6° |
| C4A | C6 | C7 | C9 | 179.9° | 179.8° |
| C4A | C6 | C7 | O8 | 3.0° | 0.3° |
| C4A | C6 | C7 | H7 | 177.0° | 179.8° |
| C6 | C4A | C8A | O8 | 3.7° | 0.4° |
| C4A | C6 | C9 | N10 | 161.1° | 179.7° |
| C4A | C6 | C9 | H91 | 35.8° | 59.8° |
| C4A | C6 | C9 | H92 | 73.6° | 60.3° |
| C8A | C4A | C6 | C7 | 0.2° | 0.4° |
| C8A | C4A | C6 | C9 | 179.7° | 179.8° |
| C4A | C8A | O8 | C7 | 5.6° | 0.2° |
| C6 | C7 | O8 | H7 | 180.0° | 179.9° |
| C6 | C7 | O8 | C8A | 5.1° | 0.0° |
| C7 | C6 | C9 | N10 | 18.8° | 0.1° |
| C7 | C6 | C9 | H91 | 144.1° | 119.9° |
| C7 | C6 | C9 | H92 | 106.5° | 120.0° |
| C9 | C6 | C7 | O8 | 177.1° | 179.9° |
| C9 | C6 | C7 | H7 | 2.9° | 0.0° |
| C6 | C9 | N10 | H91 | 125.3° | 119.9° |
| C6 | C9 | N10 | H92 | 125.3° | 120.0° |
| C6 | C9 | H91 | H92 | 120.1° | 120.1° |
| C6 | C9 | N10 | CM | 99.7° | 90.0° |
| C6 | C9 | N10 | C14 | 62.2° | 90.0° |
| H7 | C7 | O8 | C8A | 174.9° | 180.0° |
| N10 | C9 | H91 | H92 | 120.1° | 120.0° |
| C9 | N10 | CM | C14 | 162.6° | 180.0° |
| C9 | N10 | CM | HM1 | 180.0° | 0.0° |
| C9 | N10 | CM | HM2 | 54.7° | 120.0° |
| C9 | N10 | CM | HM3 | 54.7° | 120.0° |
| C9 | N10 | C14 | C13 | 20.5° | 180.0° |
| C9 | N10 | C14 | C15 | 166.0° | 0.3° |
| H91 | C9 | N10 | CM | 135.0° | 150.1° |
| H91 | C9 | N10 | C14 | 63.1° | 29.9° |
| H92 | C9 | N10 | CM | 25.5° | 30.0° |
| H92 | C9 | N10 | C14 | 172.6° | 150.0° |
| N10 | CM | HM1 | HM2 | 125.3° | 120.0° |
| N10 | CM | HM1 | HM3 | 125.2° | 120.0° |
| N10 | CM | HM2 | HM3 | 119.9° | 120.0° |
| CM | N10 | C14 | C13 | 179.0° | 0.0° |
| CM | N10 | C14 | C15 | 7.5° | 179.7° |
| C14 | N10 | CM | HM1 | 17.4° | 180.0° |
| C14 | N10 | CM | HM2 | 142.7° | 60.0° |
| C14 | N10 | CM | HM3 | 107.9° | 60.0° |
| N10 | C14 | C13 | C12 | 179.0° | 180.0° |
| N10 | C14 | C13 | C15 | 174.0° | 179.7° |
| N10 | C14 | C13 | H13 | 1.0° | 0.0° |
| N10 | C14 | C15 | C16 | 176.0° | 179.7° |
| N10 | C14 | C15 | H15 | 4.1° | 0.3° |
| HM1 | CM | HM2 | HM3 | 119.9° | 120.0° |
| C12 | C11 | C16 | C | 177.3° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 4.7° | 0.0° |
| C11 | C12 | C13 | H13 | 175.3° | 180.0° |
| C12 | C11 | C16 | C15 | 3.5° | 0.3° |
| C12 | C11 | C16 | H16 | 176.6° | 179.9° |
| C12 | C11 | C | O | 179.1° | 0.0° |
| C12 | C11 | C | N | 8.3° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C16 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 3.0° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 176.9° | 180.0° |
| C16 | C11 | C | O | 3.7° | 180.0° |
| C16 | C11 | C | N | 168.9° | 0.1° |
| C | C11 | C12 | C13 | 177.5° | 179.9° |
| C | C11 | C12 | H12 | 2.5° | 0.0° |
| C | C11 | C16 | C15 | 173.8° | 179.7° |
| C | C11 | C16 | H16 | 6.1° | 0.1° |
| C11 | C | O | N | 172.3° | 179.9° |
| C11 | C | N | CA | 175.6° | 179.9° |
| C11 | C | N | HN | 4.4° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 5.0° | 0.3° |
| H12 | C12 | C13 | C14 | 175.3° | 180.0° |
| H12 | C12 | C13 | H13 | 4.7° | 0.1° |
| C13 | C14 | C15 | C16 | 1.2° | 0.6° |
| C13 | C14 | C15 | H15 | 178.8° | 180.0° |
| H13 | C13 | C14 | C15 | 175.0° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | H16 | 177.0° | 179.7° |
| H15 | C15 | C16 | H16 | 3.0° | 0.3° |
| O | C | N | CA | 2.9° | 0.0° |
| O | C | N | HN | 177.1° | 180.0° |
| C | N | CA | HN | 180.0° | 180.0° |
| C | N | CA | CT | 156.1° | 90.0° |
| C | N | CA | CB | 97.2° | 150.0° |
| C | N | CA | HA | 30.5° | 30.0° |
| N | CA | CT | CB | 104.6° | 120.0° |
| N | CA | CT | HA | 127.1° | 120.0° |
| N | CA | CB | HA | 125.6° | 120.0° |
| N | CA | CT | O1 | 29.4° | 150.0° |
| N | CA | CT | O2 | 156.6° | 30.0° |
| N | CA | CB | CG | 178.1° | 60.0° |
| N | CA | CB | HB1 | 52.8° | 60.0° |
| N | CA | CB | HB2 | 56.7° | 180.0° |
| HN | N | CA | CT | 23.9° | 90.0° |
| HN | N | CA | CB | 82.8° | 30.0° |
| HN | N | CA | HA | 149.5° | 150.0° |
| CT | CA | CB | HA | 124.8° | 120.0° |
| CA | CT | O1 | O2 | 174.5° | 180.0° |
| CA | CT | O2 | HO2 | 180.0° | 180.0° |
| CT | CA | CB | CG | 72.4° | 180.0° |
| CT | CA | CB | HB1 | 162.4° | 60.0° |
| CT | CA | CB | HB2 | 52.9° | 60.1° |
| CB | CA | CT | O1 | 75.1° | 90.0° |
| CB | CA | CT | O2 | 98.8° | 90.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.2° | 120.0° |
| CA | CB | HB1 | HB2 | 116.6° | 120.0° |
| CA | CB | CG | CD | 153.3° | 180.0° |
| CA | CB | CG | HG1 | 81.4° | 60.0° |
| CA | CB | CG | HG2 | 28.0° | 60.0° |
| HA | CA | CT | O1 | 156.5° | 30.0° |
| HA | CA | CT | O2 | 29.6° | 150.0° |
| HA | CA | CB | CG | 52.5° | 60.0° |
| HA | CA | CB | HB1 | 72.8° | 180.0° |
| HA | CA | CB | HB2 | 177.7° | 60.0° |
| O1 | CT | O2 | HO2 | 6.0° | 0.0° |
| CG | CB | HB1 | HB2 | 116.6° | 119.9° |
| CB | CG | CD | HG1 | 125.2° | 120.0° |
| CB | CG | CD | HG2 | 125.2° | 120.0° |
| CB | CG | HG1 | HG2 | 117.4° | 120.0° |
| CB | CG | CD | OE1 | 12.0° | 0.0° |
| CB | CG | CD | OE2 | 162.1° | 180.0° |
| HB1 | CB | CG | CD | 28.0° | 60.0° |
| HB1 | CB | CG | HG1 | 153.3° | 180.0° |
| HB1 | CB | CG | HG2 | 97.3° | 60.0° |
| HB2 | CB | CG | CD | 81.5° | 60.0° |
| HB2 | CB | CG | HG1 | 43.8° | 60.0° |
| HB2 | CB | CG | HG2 | 153.3° | 180.0° |
| CD | CG | HG1 | HG2 | 117.5° | 120.0° |
| CG | CD | OE1 | OE2 | 172.7° | 180.0° |
| CG | CD | OE2 | HOE2 | 180.0° | 180.0° |
| HG1 | CG | CD | OE1 | 113.3° | 120.0° |
| HG1 | CG | CD | OE2 | 72.6° | 60.0° |
| HG2 | CG | CD | OE1 | 137.2° | 120.0° |
| HG2 | CG | CD | OE2 | 36.9° | 60.0° |
| OE1 | CD | OE2 | HOE2 | 6.4° | 0.0° |
