KQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB1 | CB | sing | 1.53Å | 1.51Å | |
| CB | OB1 | sing | 1.43Å | 1.43Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.19Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| CA | N | sing | 1.46Å | 1.45Å | |
| N | CAO | sing | 1.35Å | 1.34Å | |
| OAR | CAO | doub | 1.21Å | 1.23Å | |
| CAO | CAP | sing | 1.51Å | 1.52Å | |
| OC7 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| CAP | N1 | sing | 1.46Å | 1.46Å | |
| CAP | CAS | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| CAS | C1 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | N3 | doub | 1.12Å | 1.29Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | N4 | doub | 1.12Å | 1.14Å | |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| OB1 | H9 | sing | 0.97Å | 0.95Å | |
| CB1 | H10 | sing | 1.09Å | 1.10Å | |
| CB1 | H11 | sing | 1.09Å | 1.10Å | |
| CB1 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| CAP | H14 | sing | 1.09Å | 1.10Å | |
| CAS | H15 | sing | 1.09Å | 1.10Å | |
| CAS | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB1 | CB | OB1 | 110.5° | 109.5° |
| CB1 | CB | CA | 111.9° | 109.5° |
| CB1 | CB | H8 | 108.2° | 109.5° |
| CB | CB1 | H10 | 109.5° | 109.4° |
| CB | CB1 | H11 | 109.5° | 109.4° |
| CB | CB1 | H12 | 109.5° | 109.5° |
| OB1 | CB | CA | 109.0° | 109.4° |
| OB1 | CB | H8 | 109.3° | 109.4° |
| CB | OB1 | H9 | 109.5° | 114.0° |
| CB | CA | C | 110.2° | 109.5° |
| CB | CA | N | 110.0° | 109.5° |
| CB | CA | H6 | 108.5° | 109.5° |
| CA | CB | H8 | 107.9° | 109.5° |
| O | C | CA | 119.5° | 120.0° |
| O | C | H7 | 120.3° | 120.0° |
| C | CA | N | 110.1° | 109.5° |
| C | CA | H6 | 108.4° | 109.4° |
| CA | C | H7 | 120.3° | 120.0° |
| CA | N | CAO | 122.0° | 120.0° |
| N | CA | H6 | 109.6° | 109.4° |
| CA | N | H13 | 119.0° | 120.0° |
| N | CAO | OAR | 123.6° | 120.0° |
| N | CAO | CAP | 116.0° | 120.0° |
| CAO | N | H13 | 119.0° | 120.0° |
| OAR | CAO | CAP | 120.4° | 120.0° |
| CAO | CAP | N1 | 109.8° | 109.5° |
| CAO | CAP | CAS | 110.1° | 109.5° |
| CAO | CAP | H14 | 108.2° | 109.5° |
| OC7 | C7 | C8 | 122.1° | 120.0° |
| OC7 | C7 | N1 | 121.8° | 120.0° |
| C8 | C7 | N1 | 116.1° | 120.0° |
| C7 | C8 | C9 | 113.1° | 109.5° |
| C7 | C8 | H18 | 108.5° | 109.5° |
| C7 | C8 | H19 | 108.5° | 109.4° |
| C7 | N1 | CAP | 121.7° | 120.0° |
| C7 | N1 | H3 | 119.1° | 120.0° |
| N1 | CAP | CAS | 111.4° | 109.5° |
| CAP | N1 | H3 | 119.1° | 120.0° |
| N1 | CAP | H14 | 109.1° | 109.5° |
| CAP | CAS | C1 | 113.0° | 109.5° |
| CAS | CAP | H14 | 108.2° | 109.5° |
| CAP | CAS | H15 | 108.6° | 109.5° |
| CAP | CAS | H16 | 108.6° | 109.5° |
| C8 | C9 | C10 | 113.6° | 109.4° |
| C9 | C8 | H18 | 108.6° | 109.5° |
| C9 | C8 | H19 | 108.6° | 109.5° |
| C8 | C9 | H20 | 108.4° | 109.5° |
| C8 | C9 | H21 | 108.4° | 109.4° |
| C9 | C10 | C11 | 114.1° | 109.5° |
| C10 | C9 | H20 | 108.4° | 109.5° |
| C10 | C9 | H21 | 108.5° | 109.5° |
| C9 | C10 | H22 | 108.3° | 109.5° |
| C9 | C10 | H23 | 108.3° | 109.5° |
| CAS | C1 | C6 | 120.8° | 120.0° |
| CAS | C1 | C2 | 120.7° | 120.0° |
| C1 | CAS | H15 | 108.6° | 109.5° |
| C1 | CAS | H16 | 108.6° | 109.4° |
| C10 | C11 | C12 | 112.9° | 109.5° |
| C11 | C10 | H22 | 108.3° | 109.4° |
| C11 | C10 | H23 | 108.3° | 109.5° |
| C10 | C11 | H24 | 108.6° | 109.5° |
| C10 | C11 | H25 | 108.6° | 109.5° |
| C11 | C12 | N2 | 109.5° | 109.5° |
| C12 | C11 | H24 | 108.6° | 109.5° |
| C12 | C11 | H25 | 108.6° | 109.4° |
| C11 | C12 | H26 | 109.5° | 109.5° |
| C11 | C12 | H27 | 109.5° | 109.5° |
| C6 | C1 | C2 | 118.5° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | H4 | 119.6° | 120.0° |
| C12 | N2 | N3 | 115.2° | 120.0° |
| N2 | C12 | H26 | 109.5° | 109.5° |
| N2 | C12 | H27 | 109.5° | 109.5° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H1 | 119.9° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| N2 | N3 | N4 | 177.8° | 180.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H4 | 119.7° | 120.0° |
| C2 | C3 | H17 | 119.9° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C4 | C5 | H1 | 119.9° | 120.0° |
| C5 | C4 | H5 | 120.1° | 120.0° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C4 | C3 | H17 | 119.9° | 120.0° |
| H10 | CB1 | H11 | 109.5° | 109.5° |
| H10 | CB1 | H12 | 109.4° | 109.5° |
| H11 | CB1 | H12 | 109.5° | 109.5° |
| H15 | CAS | H16 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H22 | C10 | H23 | 109.5° | 109.5° |
| H24 | C11 | H25 | 109.4° | 109.5° |
| H26 | C12 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB1 | CB | OB1 | CA | 123.4° | 120.0° |
| CB1 | CB | OB1 | H8 | 118.9° | 120.0° |
| CB1 | CB | CA | H8 | 118.9° | 120.1° |
| CB1 | CB | CA | C | 60.7° | 175.0° |
| CB1 | CB | CA | N | 177.7° | 55.0° |
| CB1 | CB | CA | H6 | 57.9° | 65.0° |
| CB1 | CB | OB1 | H9 | 180.0° | 60.0° |
| CB | CB1 | H10 | H11 | 120.0° | 119.9° |
| CB | CB1 | H10 | H12 | 120.0° | 120.0° |
| CB | CB1 | H11 | H12 | 120.0° | 120.0° |
| OB1 | CB | CA | H8 | 118.6° | 119.9° |
| OB1 | CB | CA | C | 176.8° | 55.0° |
| OB1 | CB | CA | N | 55.2° | 65.1° |
| OB1 | CB | CA | H6 | 64.7° | 175.0° |
| OB1 | CB | CB1 | H10 | 180.0° | 60.0° |
| OB1 | CB | CB1 | H11 | 60.0° | 180.0° |
| OB1 | CB | CB1 | H12 | 60.0° | 60.0° |
| CB | CA | C | O | 61.7° | 120.0° |
| CB | CA | C | N | 121.6° | 120.1° |
| CB | CA | C | H6 | 118.6° | 120.0° |
| CB | CA | N | H6 | 119.2° | 120.0° |
| CB | CA | N | CAO | 102.1° | 155.0° |
| CB | CA | C | H7 | 118.3° | 59.9° |
| CA | CB | OB1 | H9 | 56.6° | 60.0° |
| CA | CB | CB1 | H10 | 58.3° | 180.0° |
| CA | CB | CB1 | H11 | 61.7° | 60.0° |
| CA | CB | CB1 | H12 | 178.3° | 59.9° |
| CB | CA | N | H13 | 77.9° | 25.0° |
| O | C | CA | H7 | 180.0° | 179.9° |
| O | C | CA | N | 59.9° | 0.0° |
| O | C | CA | H6 | 179.7° | 120.0° |
| C | CA | N | H6 | 119.2° | 119.9° |
| C | CA | N | CAO | 136.3° | 85.0° |
| C | CA | CB | H8 | 58.2° | 65.0° |
| C | CA | N | H13 | 43.7° | 95.0° |
| CA | N | CAO | H13 | 180.0° | 180.0° |
| CA | N | CAO | OAR | 3.7° | 0.0° |
| CA | N | CAO | CAP | 175.0° | 180.0° |
| N | CA | C | H7 | 120.2° | 180.0° |
| N | CA | CB | H8 | 63.4° | 175.0° |
| N | CAO | OAR | CAP | 178.7° | 180.0° |
| N | CAO | CAP | N1 | 136.6° | 180.0° |
| N | CAO | CAP | CAS | 100.5° | 60.0° |
| CAO | N | CA | H6 | 17.1° | 35.0° |
| N | CAO | CAP | H14 | 17.5° | 60.0° |
| OAR | CAO | CAP | N1 | 44.7° | 0.0° |
| OAR | CAO | CAP | CAS | 78.3° | 120.0° |
| OAR | CAO | N | H13 | 176.3° | 180.0° |
| OAR | CAO | CAP | H14 | 163.7° | 120.0° |
| CAO | CAP | N1 | C7 | 55.0° | 155.0° |
| CAO | CAP | N1 | CAS | 122.2° | 120.0° |
| CAO | CAP | N1 | H14 | 118.5° | 120.0° |
| CAO | CAP | CAS | H14 | 118.1° | 120.0° |
| CAO | CAP | CAS | C1 | 159.0° | 175.0° |
| CAO | CAP | N1 | H3 | 125.0° | 25.0° |
| CAP | CAO | N | H13 | 5.0° | 0.0° |
| CAO | CAP | CAS | H15 | 80.4° | 65.0° |
| CAO | CAP | CAS | H16 | 38.5° | 55.0° |
| OC7 | C7 | C8 | N1 | 179.0° | 179.9° |
| OC7 | C7 | N1 | CAP | 10.6° | 0.1° |
| OC7 | C7 | C8 | C9 | 20.1° | 0.1° |
| OC7 | C7 | N1 | H3 | 169.4° | 179.9° |
| OC7 | C7 | C8 | H18 | 100.4° | 120.0° |
| OC7 | C7 | C8 | H19 | 140.7° | 120.1° |
| C8 | C7 | N1 | CAP | 168.4° | 180.0° |
| C7 | C8 | C9 | H18 | 120.5° | 120.0° |
| C7 | C8 | C9 | H19 | 120.5° | 120.0° |
| C7 | C8 | C9 | C10 | 145.8° | 180.0° |
| C8 | C7 | N1 | H3 | 11.6° | 0.0° |
| C7 | C8 | H18 | H19 | 118.3° | 119.9° |
| C7 | C8 | C9 | H20 | 25.2° | 60.0° |
| C7 | C8 | C9 | H21 | 93.6° | 60.1° |
| C7 | N1 | CAP | H3 | 180.0° | 180.0° |
| C7 | N1 | CAP | CAS | 177.2° | 85.0° |
| N1 | C7 | C8 | C9 | 160.9° | 180.0° |
| C7 | N1 | CAP | H14 | 63.4° | 35.0° |
| N1 | C7 | C8 | H18 | 78.6° | 60.0° |
| N1 | C7 | C8 | H19 | 40.3° | 60.0° |
| N1 | CAP | CAS | H14 | 119.9° | 120.0° |
| N1 | CAP | CAS | C1 | 78.9° | 65.0° |
| N1 | CAP | CAS | H15 | 41.6° | 55.0° |
| N1 | CAP | CAS | H16 | 160.6° | 175.0° |
| CAP | CAS | C1 | H15 | 120.5° | 120.0° |
| CAP | CAS | C1 | H16 | 120.5° | 120.0° |
| CAP | CAS | C1 | C6 | 117.9° | 90.0° |
| CAP | CAS | C1 | C2 | 61.6° | 90.0° |
| CAS | CAP | N1 | H3 | 2.8° | 95.0° |
| CAP | CAS | H15 | H16 | 118.4° | 120.0° |
| C8 | C9 | C10 | H20 | 120.6° | 120.0° |
| C8 | C9 | C10 | H21 | 120.6° | 119.9° |
| C8 | C9 | C10 | C11 | 88.2° | 180.0° |
| C9 | C8 | H18 | H19 | 118.4° | 120.1° |
| C8 | C9 | H20 | H21 | 118.1° | 120.0° |
| C8 | C9 | C10 | H22 | 32.5° | 60.0° |
| C8 | C9 | C10 | H23 | 151.1° | 60.0° |
| C9 | C10 | C11 | H22 | 120.7° | 120.0° |
| C9 | C10 | C11 | H23 | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 151.4° | 180.0° |
| C10 | C9 | C8 | H18 | 93.7° | 60.0° |
| C10 | C9 | C8 | H19 | 25.3° | 60.0° |
| C10 | C9 | H20 | H21 | 118.1° | 120.0° |
| C9 | C10 | H22 | H23 | 117.9° | 120.1° |
| C9 | C10 | C11 | H24 | 88.1° | 60.0° |
| C9 | C10 | C11 | H25 | 30.9° | 60.0° |
| CAS | C1 | C6 | C2 | 179.5° | 180.0° |
| CAS | C1 | C6 | C5 | 179.9° | 180.0° |
| CAS | C1 | C2 | C3 | 179.9° | 179.8° |
| CAS | C1 | C6 | H2 | 0.1° | 0.1° |
| CAS | C1 | C2 | H4 | 0.1° | 0.2° |
| C1 | CAS | CAP | H14 | 41.0° | 55.0° |
| C1 | CAS | H15 | H16 | 118.4° | 119.9° |
| C10 | C11 | C12 | H24 | 120.5° | 120.0° |
| C10 | C11 | C12 | H25 | 120.5° | 120.0° |
| C10 | C11 | C12 | N2 | 72.3° | 180.0° |
| C11 | C10 | C9 | H20 | 151.2° | 60.0° |
| C11 | C10 | C9 | H21 | 32.4° | 60.0° |
| C11 | C10 | H22 | H23 | 117.9° | 120.0° |
| C10 | C11 | H24 | H25 | 118.4° | 120.1° |
| C10 | C11 | C12 | H26 | 167.7° | 60.0° |
| C10 | C11 | C12 | H27 | 47.7° | 60.0° |
| C11 | C12 | N2 | H26 | 120.0° | 120.0° |
| C11 | C12 | N2 | H27 | 120.0° | 120.0° |
| C11 | C12 | N2 | N3 | 145.6° | 120.0° |
| C12 | C11 | C10 | H22 | 30.7° | 60.0° |
| C12 | C11 | C10 | H23 | 87.9° | 60.0° |
| C12 | C11 | H24 | H25 | 118.4° | 119.9° |
| C11 | C12 | H26 | H27 | 120.0° | 120.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H1 | 179.7° | 179.8° |
| C6 | C1 | C2 | H4 | 179.6° | 179.8° |
| C6 | C1 | CAS | H15 | 121.6° | 30.1° |
| C6 | C1 | CAS | H16 | 2.6° | 150.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | H2 | 179.6° | 179.9° |
| C2 | C1 | CAS | H15 | 58.9° | 150.0° |
| C2 | C1 | CAS | H16 | 177.9° | 30.0° |
| C1 | C2 | C3 | H17 | 179.8° | 180.0° |
| C12 | N2 | N3 | N4 | 125.8° | 117.8° |
| N2 | C12 | C11 | H24 | 48.2° | 60.0° |
| N2 | C12 | C11 | H25 | 167.2° | 60.0° |
| N2 | C12 | H26 | H27 | 120.0° | 120.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | H5 | 179.9° | 179.7° |
| N3 | N2 | C12 | H26 | 94.4° | 0.0° |
| N3 | N2 | C12 | H27 | 25.5° | 120.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | H17 | 180.0° | 179.6° |
| C2 | C3 | C4 | H5 | 180.0° | 179.6° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.7° | 179.9° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H4 | 179.8° | 180.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.4° |
| H1 | C5 | C4 | H5 | 0.1° | 0.0° |
| H3 | N1 | CAP | H14 | 116.6° | 144.9° |
| H4 | C2 | C3 | H17 | 0.2° | 0.4° |
| H5 | C4 | C3 | H17 | 0.0° | 0.0° |
| H6 | CA | C | H7 | 0.3° | 60.1° |
| H6 | CA | CB | H8 | 176.8° | 55.0° |
| H6 | CA | N | H13 | 162.9° | 145.1° |
| H8 | CB | OB1 | H9 | 61.1° | 180.0° |
| H8 | CB | CB1 | H10 | 60.4° | 59.9° |
| H8 | CB | CB1 | H11 | 179.6° | 60.0° |
| H8 | CB | CB1 | H12 | 59.6° | 180.0° |
| H10 | CB1 | H11 | H12 | 119.9° | 120.1° |
| H14 | CAP | CAS | H15 | 161.5° | 175.0° |
| H14 | CAP | CAS | H16 | 79.5° | 65.0° |
| H18 | C8 | C9 | H20 | 145.7° | 180.0° |
| H18 | C8 | C9 | H21 | 26.9° | 59.9° |
| H19 | C8 | C9 | H20 | 95.4° | 60.0° |
| H19 | C8 | C9 | H21 | 145.9° | 180.0° |
| H20 | C9 | C10 | H22 | 88.1° | 180.0° |
| H20 | C9 | C10 | H23 | 30.5° | 60.0° |
| H21 | C9 | C10 | H22 | 153.1° | 59.9° |
| H21 | C9 | C10 | H23 | 88.3° | 180.0° |
| H22 | C10 | C11 | H24 | 151.2° | 180.0° |
| H22 | C10 | C11 | H25 | 89.8° | 60.0° |
| H23 | C10 | C11 | H24 | 32.6° | 60.0° |
| H23 | C10 | C11 | H25 | 151.5° | 180.0° |
| H24 | C11 | C12 | H26 | 71.8° | 180.0° |
| H24 | C11 | C12 | H27 | 168.2° | 60.0° |
| H25 | C11 | C12 | H26 | 47.2° | 60.0° |
| H25 | C11 | C12 | H27 | 72.8° | 179.9° |
