VLA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | CT | doub | 1.21Å | 1.27Å | |
| O2 | CT | sing | 1.34Å | 1.29Å | |
| CT | CA | sing | 1.51Å | 1.58Å | |
| CB | CA | sing | 1.53Å | 1.61Å | |
| CB | CG | sing | 1.53Å | 1.59Å | |
| CA | N | sing | 1.46Å | 1.51Å | |
| OE1 | CD | doub | 1.21Å | 1.28Å | |
| CG | CD | sing | 1.51Å | 1.57Å | |
| CD | OE2 | sing | 1.34Å | 1.29Å | |
| N | C | sing | 1.35Å | 1.36Å | |
| C | O | doub | 1.22Å | 1.26Å | |
| C | C12 | sing | 1.47Å | 1.60Å | |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| NA4 | C4 | sing | 1.38Å | 1.43Å | |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N10 | sing | 1.39Å | 1.48Å | |
| C4 | N3 | doub | 1.33Å | 1.41Å | Aromatic |
| C4 | C4A | sing | 1.41Å | 1.48Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.42Å | Aromatic |
| N10 | C9 | sing | 1.47Å | 1.51Å | |
| C4A | N5 | sing | 1.37Å | 1.49Å | |
| C4A | C8A | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C6 | doub | 1.29Å | 1.44Å | |
| C2 | NA2 | sing | 1.38Å | 1.45Å | |
| C2 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | C6 | sing | 1.51Å | 1.59Å | |
| C6 | C7 | sing | 1.50Å | 1.55Å | |
| C8A | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| C8A | C8 | sing | 1.51Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CG | H4 | sing | 1.09Å | 1.10Å | |
| OE2 | H5 | sing | 0.97Å | 0.95Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| NA2 | H17 | sing | 0.97Å | 1.00Å | |
| NA2 | H18 | sing | 0.97Å | 1.00Å | |
| NA4 | H19 | sing | 0.97Å | 1.00Å | |
| NA4 | H20 | sing | 0.97Å | 1.00Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| CB | H22 | sing | 1.09Å | 1.10Å | |
| CG | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | CT | O2 | 119.1° | 119.9° |
| O1 | CT | CA | 120.5° | 120.1° |
| O2 | CT | CA | 120.4° | 120.0° |
| CT | O2 | H21 | 109.5° | 117.1° |
| CT | CA | CB | 113.1° | 109.5° |
| CT | CA | N | 110.5° | 109.5° |
| CT | CA | H2 | 108.0° | 109.5° |
| CA | CB | CG | 115.6° | 109.5° |
| CB | CA | N | 108.8° | 109.5° |
| CB | CA | H2 | 107.6° | 109.5° |
| CA | CB | H3 | 107.9° | 109.5° |
| CA | CB | H22 | 107.9° | 109.4° |
| CB | CG | CD | 117.6° | 109.5° |
| CG | CB | H3 | 107.9° | 109.5° |
| CB | CG | H4 | 107.4° | 109.4° |
| CG | CB | H22 | 107.9° | 109.5° |
| CB | CG | H23 | 107.4° | 109.5° |
| CA | N | C | 123.2° | 120.0° |
| CA | N | H1 | 118.4° | 120.0° |
| N | CA | H2 | 108.7° | 109.5° |
| OE1 | CD | CG | 121.5° | 120.0° |
| OE1 | CD | OE2 | 115.9° | 120.0° |
| CG | CD | OE2 | 122.6° | 120.0° |
| CD | CG | H4 | 107.4° | 109.4° |
| CD | CG | H23 | 107.4° | 109.5° |
| CD | OE2 | H5 | 109.5° | 117.0° |
| N | C | O | 119.1° | 120.0° |
| N | C | C12 | 126.8° | 120.0° |
| C | N | H1 | 118.4° | 120.0° |
| O | C | C12 | 114.1° | 120.0° |
| C | C12 | C13 | 124.6° | 120.1° |
| C | C12 | C17 | 119.3° | 120.0° |
| C13 | C12 | C17 | 116.1° | 119.9° |
| C12 | C13 | C14 | 122.3° | 119.9° |
| C12 | C13 | H6 | 118.9° | 120.0° |
| C12 | C17 | C16 | 122.0° | 119.9° |
| C12 | C17 | H9 | 119.0° | 120.0° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C14 | C13 | H6 | 118.9° | 120.0° |
| C13 | C14 | H7 | 119.3° | 120.0° |
| C17 | C16 | C15 | 122.0° | 120.0° |
| C17 | C16 | H8 | 119.0° | 120.0° |
| C16 | C17 | H9 | 119.0° | 120.0° |
| C14 | C15 | C16 | 116.1° | 120.2° |
| C14 | C15 | N10 | 122.9° | 119.9° |
| C15 | C14 | H7 | 119.2° | 120.0° |
| NA4 | C4 | N3 | 117.2° | 120.7° |
| NA4 | C4 | C4A | 121.9° | 120.7° |
| C4 | NA4 | H19 | 109.5° | 120.0° |
| C4 | NA4 | H20 | 109.4° | 120.0° |
| C16 | C15 | N10 | 121.0° | 119.9° |
| C15 | C16 | H8 | 119.0° | 120.0° |
| C15 | N10 | C9 | 119.9° | 120.0° |
| C15 | N10 | H15 | 106.8° | 120.0° |
| N3 | C4 | C4A | 120.9° | 118.5° |
| C4 | N3 | C2 | 118.5° | 120.9° |
| C4 | C4A | N5 | 123.9° | 121.3° |
| C4 | C4A | C8A | 116.3° | 118.4° |
| N3 | C2 | NA2 | 119.4° | 118.9° |
| N3 | C2 | N1 | 122.4° | 122.1° |
| N10 | C9 | C6 | 115.8° | 109.4° |
| N10 | C9 | H14 | 107.9° | 109.5° |
| C9 | N10 | H15 | 106.8° | 120.0° |
| N10 | C9 | H24 | 107.9° | 109.5° |
| N5 | C4A | C8A | 119.8° | 120.4° |
| C4A | N5 | C6 | 118.0° | 121.5° |
| C4A | C8A | N1 | 123.0° | 119.5° |
| C4A | C8A | C8 | 121.0° | 119.3° |
| N5 | C6 | C9 | 119.2° | 119.2° |
| N5 | C6 | C7 | 122.0° | 121.7° |
| NA2 | C2 | N1 | 118.2° | 119.0° |
| C2 | NA2 | H17 | 109.5° | 120.0° |
| C2 | NA2 | H18 | 109.5° | 120.0° |
| C2 | N1 | C8A | 119.1° | 120.7° |
| C9 | C6 | C7 | 118.8° | 119.1° |
| C6 | C9 | H14 | 107.9° | 109.4° |
| C6 | C9 | H24 | 107.9° | 109.5° |
| C6 | C7 | C8 | 113.8° | 110.1° |
| C6 | C7 | H10 | 108.3° | 109.4° |
| C6 | C7 | H11 | 108.3° | 109.3° |
| N1 | C8A | C8 | 116.0° | 121.2° |
| C8A | C8 | C7 | 116.6° | 108.9° |
| C8A | C8 | H12 | 107.7° | 109.6° |
| C8A | C8 | H13 | 107.7° | 109.5° |
| C8 | C7 | H10 | 108.4° | 109.3° |
| C8 | C7 | H11 | 108.4° | 109.3° |
| C7 | C8 | H12 | 107.7° | 109.6° |
| C7 | C8 | H13 | 107.7° | 109.6° |
| H3 | CB | H22 | 109.5° | 109.5° |
| H4 | CG | H23 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.6° |
| H14 | C9 | H24 | 109.5° | 109.5° |
| H17 | NA2 | H18 | 109.5° | 120.0° |
| H19 | NA4 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | CT | O2 | CA | 179.4° | 180.0° |
| O1 | CT | CA | CB | 73.6° | 120.0° |
| O1 | CT | CA | N | 164.1° | 0.0° |
| O1 | CT | CA | H2 | 45.3° | 120.0° |
| O1 | CT | O2 | H21 | 0.0° | 0.0° |
| O2 | CT | CA | CB | 106.9° | 60.0° |
| O2 | CT | CA | N | 15.3° | 180.0° |
| O2 | CT | CA | H2 | 134.2° | 60.0° |
| CT | CA | CB | N | 123.2° | 120.0° |
| CT | CA | CB | H2 | 119.1° | 120.0° |
| CT | CA | CB | CG | 123.8° | 175.0° |
| CT | CA | N | H2 | 118.3° | 120.0° |
| CT | CA | N | C | 122.3° | 84.9° |
| CT | CA | N | H1 | 57.7° | 94.9° |
| CT | CA | CB | H3 | 2.9° | 65.0° |
| CA | CT | O2 | H21 | 179.4° | 180.0° |
| CT | CA | CB | H22 | 115.3° | 55.0° |
| CA | CB | CG | H3 | 120.9° | 120.0° |
| CA | CB | CG | H22 | 120.9° | 120.0° |
| CB | CA | N | H2 | 117.0° | 120.0° |
| CA | CB | CG | CD | 168.6° | 179.9° |
| CB | CA | N | C | 113.0° | 155.1° |
| CB | CA | N | H1 | 67.0° | 25.1° |
| CA | CB | H3 | H22 | 117.2° | 120.0° |
| CA | CB | CG | H4 | 47.5° | 60.0° |
| CA | CB | CG | H23 | 70.2° | 59.9° |
| CG | CB | CA | N | 0.6° | 65.0° |
| CB | CG | CD | OE1 | 65.8° | 0.1° |
| CB | CG | CD | H4 | 121.2° | 119.9° |
| CB | CG | CD | H23 | 121.2° | 120.1° |
| CB | CG | CD | OE2 | 114.4° | 180.0° |
| CG | CB | CA | H2 | 117.1° | 55.0° |
| CG | CB | H3 | H22 | 117.2° | 120.0° |
| CB | CG | H4 | H23 | 116.3° | 120.0° |
| CA | N | C | H1 | 180.0° | 179.9° |
| CA | N | C | O | 0.7° | 0.1° |
| CA | N | C | C12 | 178.0° | 179.7° |
| N | CA | CB | H3 | 120.3° | 55.0° |
| N | CA | CB | H22 | 121.5° | 175.0° |
| OE1 | CD | CG | OE2 | 179.8° | 179.8° |
| OE1 | CD | CG | H4 | 173.0° | 120.1° |
| OE1 | CD | OE2 | H5 | 0.0° | 0.2° |
| OE1 | CD | CG | H23 | 55.4° | 120.0° |
| CD | CG | CB | H3 | 70.5° | 60.1° |
| CD | CG | H4 | H23 | 116.3° | 120.0° |
| CG | CD | OE2 | H5 | 179.8° | 180.0° |
| CD | CG | CB | H22 | 47.7° | 60.0° |
| OE2 | CD | CG | H4 | 6.7° | 60.1° |
| OE2 | CD | CG | H23 | 124.4° | 59.9° |
| N | C | O | C12 | 177.6° | 179.8° |
| N | C | C12 | C13 | 4.6° | 179.8° |
| N | C | C12 | C17 | 178.1° | 0.1° |
| C | N | CA | H2 | 4.0° | 35.0° |
| O | C | C12 | C13 | 172.8° | 0.1° |
| O | C | C12 | C17 | 4.5° | 179.7° |
| O | C | N | H1 | 179.3° | 180.0° |
| C | C12 | C13 | C17 | 177.4° | 179.7° |
| C | C12 | C13 | C14 | 178.6° | 179.9° |
| C | C12 | C17 | C16 | 178.8° | 179.7° |
| C12 | C | N | H1 | 2.0° | 0.1° |
| C | C12 | C13 | H6 | 1.4° | 0.1° |
| C | C12 | C17 | H9 | 1.2° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 1.3° | 0.6° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H7 | 179.6° | 180.0° |
| C13 | C12 | C17 | H9 | 178.7° | 179.8° |
| C17 | C12 | C13 | C14 | 1.2° | 0.3° |
| C12 | C17 | C16 | H9 | 180.0° | 179.6° |
| C12 | C17 | C16 | C15 | 0.7° | 0.6° |
| C17 | C12 | C13 | H6 | 178.8° | 179.7° |
| C12 | C17 | C16 | H8 | 179.4° | 179.7° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | N10 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C17 | C16 | C15 | H8 | 180.0° | 179.8° |
| C17 | C16 | C15 | N10 | 179.4° | 179.7° |
| C14 | C15 | C16 | N10 | 179.3° | 180.0° |
| C14 | C15 | N10 | C9 | 149.4° | 180.0° |
| C15 | C14 | C13 | H6 | 179.5° | 179.9° |
| C14 | C15 | C16 | H8 | 179.8° | 180.0° |
| C14 | C15 | N10 | H15 | 89.1° | 0.0° |
| NA4 | C4 | N3 | C4A | 179.6° | 180.0° |
| NA4 | C4 | N3 | C2 | 179.8° | 180.0° |
| NA4 | C4 | C4A | N5 | 0.5° | 0.2° |
| NA4 | C4 | C4A | C8A | 179.9° | 179.7° |
| C4 | NA4 | H19 | H20 | 120.0° | 179.9° |
| C16 | C15 | N10 | C9 | 29.8° | 0.0° |
| C16 | C15 | C14 | H7 | 179.8° | 180.0° |
| C15 | C16 | C17 | H9 | 179.4° | 179.8° |
| C16 | C15 | N10 | H15 | 91.6° | 180.0° |
| C15 | N10 | C9 | H15 | 121.4° | 180.0° |
| C15 | N10 | C9 | C6 | 74.9° | 180.0° |
| N10 | C15 | C14 | H7 | 0.5° | 0.1° |
| N10 | C15 | C16 | H8 | 0.5° | 0.1° |
| C15 | N10 | C9 | H14 | 164.2° | 60.0° |
| C15 | N10 | C9 | H24 | 46.0° | 60.0° |
| N3 | C4 | C4A | N5 | 179.8° | 179.8° |
| N3 | C4 | C4A | C8A | 0.3° | 0.3° |
| C4 | N3 | C2 | NA2 | 179.9° | 179.9° |
| C4 | N3 | C2 | N1 | 0.0° | 0.3° |
| N3 | C4 | NA4 | H19 | 0.0° | 0.0° |
| N3 | C4 | NA4 | H20 | 120.0° | 180.0° |
| C4A | C4 | N3 | C2 | 0.2° | 0.0° |
| C4 | C4A | N5 | C8A | 179.6° | 179.9° |
| C4 | C4A | N5 | C6 | 155.4° | 161.6° |
| C4 | C4A | C8A | N1 | 0.2° | 0.3° |
| C4 | C4A | C8A | C8 | 179.6° | 179.8° |
| C4A | C4 | NA4 | H19 | 179.6° | 180.0° |
| C4A | C4 | NA4 | H20 | 59.6° | 0.0° |
| N3 | C2 | NA2 | N1 | 179.9° | 179.7° |
| N3 | C2 | N1 | C8A | 0.1° | 0.3° |
| N3 | C2 | NA2 | H17 | 0.0° | 179.7° |
| N3 | C2 | NA2 | H18 | 120.0° | 0.3° |
| N10 | C9 | C6 | N5 | 9.2° | 0.1° |
| N10 | C9 | C6 | H14 | 120.9° | 119.9° |
| N10 | C9 | C6 | H24 | 120.9° | 120.0° |
| N10 | C9 | C6 | C7 | 169.9° | 180.0° |
| N10 | C9 | H14 | H24 | 117.1° | 120.0° |
| C4A | N5 | C6 | C9 | 153.7° | 179.4° |
| C4A | N5 | C6 | C7 | 27.2° | 0.5° |
| N5 | C4A | C8A | N1 | 179.7° | 179.8° |
| N5 | C4A | C8A | C8 | 0.0° | 0.1° |
| C8A | C4A | N5 | C6 | 25.0° | 18.3° |
| C4A | C8A | N1 | C2 | 0.0° | 0.0° |
| C4A | C8A | N1 | C8 | 179.8° | 179.9° |
| C4A | C8A | C8 | C7 | 22.5° | 32.3° |
| C4A | C8A | C8 | H12 | 143.5° | 152.2° |
| C4A | C8A | C8 | H13 | 98.5° | 87.6° |
| N5 | C6 | C9 | C7 | 179.1° | 179.9° |
| N5 | C6 | C7 | C8 | 4.4° | 34.1° |
| N5 | C6 | C7 | H10 | 116.3° | 86.1° |
| N5 | C6 | C7 | H11 | 125.0° | 154.2° |
| N5 | C6 | C9 | H14 | 130.1° | 119.9° |
| N5 | C6 | C9 | H24 | 111.7° | 120.1° |
| NA2 | C2 | N1 | C8A | 179.9° | 180.0° |
| C2 | NA2 | H17 | H18 | 120.0° | 180.0° |
| C2 | N1 | C8A | C8 | 179.8° | 179.9° |
| N1 | C2 | NA2 | H17 | 179.9° | 0.0° |
| N1 | C2 | NA2 | H18 | 59.9° | 180.0° |
| C9 | C6 | C7 | C8 | 176.6° | 145.9° |
| C9 | C6 | C7 | H10 | 62.8° | 94.0° |
| C9 | C6 | C7 | H11 | 55.9° | 25.8° |
| C6 | C9 | H14 | H24 | 117.1° | 120.0° |
| C6 | C9 | N10 | H15 | 46.5° | 0.0° |
| C6 | C7 | C8 | C8A | 19.5° | 46.3° |
| C6 | C7 | C8 | H10 | 120.6° | 120.2° |
| C6 | C7 | C8 | H11 | 120.6° | 120.1° |
| C6 | C7 | H10 | H11 | 118.0° | 119.7° |
| C6 | C7 | C8 | H12 | 140.6° | 166.2° |
| C6 | C7 | C8 | H13 | 101.5° | 73.6° |
| C7 | C6 | C9 | H14 | 49.0° | 60.1° |
| C7 | C6 | C9 | H24 | 69.2° | 60.0° |
| N1 | C8A | C8 | C7 | 157.7° | 147.8° |
| N1 | C8A | C8 | H12 | 36.7° | 27.9° |
| N1 | C8A | C8 | H13 | 81.2° | 92.3° |
| C8A | C8 | C7 | H12 | 121.0° | 119.9° |
| C8A | C8 | C7 | H13 | 121.0° | 119.8° |
| C8A | C8 | C7 | H10 | 140.2° | 73.9° |
| C8A | C8 | C7 | H11 | 101.1° | 166.3° |
| C8A | C8 | H12 | H13 | 116.8° | 120.2° |
| C8 | C7 | H10 | H11 | 118.0° | 119.7° |
| C7 | C8 | H12 | H13 | 116.8° | 120.3° |
| H1 | N | CA | H2 | 176.0° | 145.1° |
| H2 | CA | CB | H3 | 122.0° | 175.0° |
| H2 | CA | CB | H22 | 3.8° | 65.0° |
| H3 | CB | CG | H4 | 168.3° | 180.0° |
| H3 | CB | CG | H23 | 50.6° | 60.0° |
| H4 | CG | CB | H22 | 73.4° | 60.0° |
| H6 | C13 | C14 | H7 | 0.5° | 0.0° |
| H8 | C16 | C17 | H9 | 0.6° | 0.0° |
| H10 | C7 | C8 | H12 | 98.8° | 46.0° |
| H10 | C7 | C8 | H13 | 19.1° | 166.2° |
| H11 | C7 | C8 | H12 | 20.0° | 73.8° |
| H11 | C7 | C8 | H13 | 137.9° | 46.5° |
| H14 | C9 | N10 | H15 | 74.4° | 120.0° |
| H15 | N10 | C9 | H24 | 167.4° | 120.0° |
| H22 | CB | CG | H23 | 168.9° | 179.9° |
