KQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | doub | 1.12Å | 1.14Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| N3 | N2 | doub | 1.12Å | 1.29Å | |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| CAS | CAP | sing | 1.53Å | 1.52Å | |
| N1 | CAP | sing | 1.47Å | 1.45Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| CAP | CAO | sing | 1.51Å | 1.53Å | |
| C7 | OC7 | doub | 1.21Å | 1.23Å | |
| CAO | OAR | doub | 1.21Å | 1.23Å | |
| CAO | N | sing | 1.35Å | 1.34Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| O | C | doub | 1.21Å | 1.19Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CB1 | CB | sing | 1.53Å | 1.51Å | |
| CB | OB1 | sing | 1.43Å | 1.43Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| OB1 | H5 | sing | 0.97Å | 0.95Å | |
| CB1 | H6 | sing | 1.09Å | 1.10Å | |
| CB1 | H7 | sing | 1.09Å | 1.10Å | |
| CB1 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAS | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N3 | N2 | 179.1° | 180.0° |
| C12 | C11 | C10 | 112.8° | 109.5° |
| C11 | C12 | N2 | 109.4° | 109.5° |
| C12 | C11 | H21 | 108.6° | 109.4° |
| C12 | C11 | H22 | 108.6° | 109.4° |
| C11 | C12 | H23 | 109.5° | 109.5° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C11 | C10 | C9 | 113.7° | 109.5° |
| C11 | C10 | H19 | 108.4° | 109.5° |
| C11 | C10 | H20 | 108.4° | 109.5° |
| C10 | C11 | H21 | 108.7° | 109.5° |
| C10 | C11 | H22 | 108.7° | 109.5° |
| N3 | N2 | C12 | 115.1° | 120.0° |
| N2 | C12 | H23 | 109.5° | 109.5° |
| N2 | C12 | H24 | 109.5° | 109.5° |
| C10 | C9 | C8 | 113.7° | 109.5° |
| C10 | C9 | H17 | 108.4° | 109.5° |
| C10 | C9 | H18 | 108.4° | 109.5° |
| C9 | C10 | H19 | 108.4° | 109.5° |
| C9 | C10 | H20 | 108.4° | 109.5° |
| C9 | C8 | C7 | 112.8° | 109.5° |
| C9 | C8 | H15 | 108.6° | 109.5° |
| C9 | C8 | H16 | 108.6° | 109.5° |
| C8 | C9 | H17 | 108.4° | 109.5° |
| C8 | C9 | H18 | 108.4° | 109.5° |
| CAS | CAP | N1 | 110.9° | 109.5° |
| CAS | CAP | CAO | 110.6° | 109.5° |
| CAS | CAP | H10 | 108.1° | 109.5° |
| CAP | CAS | H11 | 109.5° | 109.5° |
| CAP | CAS | H12 | 109.5° | 109.5° |
| CAP | CAS | H13 | 109.5° | 109.5° |
| CAP | N1 | C7 | 121.7° | 119.9° |
| N1 | CAP | CAO | 110.0° | 109.4° |
| N1 | CAP | H10 | 109.0° | 109.5° |
| CAP | N1 | H14 | 119.2° | 120.1° |
| N1 | C7 | C8 | 115.9° | 120.0° |
| N1 | C7 | OC7 | 122.3° | 120.0° |
| C7 | N1 | H14 | 119.1° | 120.0° |
| C8 | C7 | OC7 | 121.8° | 120.0° |
| C7 | C8 | H15 | 108.6° | 109.4° |
| C7 | C8 | H16 | 108.6° | 109.5° |
| CAP | CAO | OAR | 120.1° | 120.0° |
| CAP | CAO | N | 116.6° | 120.0° |
| CAO | CAP | H10 | 108.1° | 109.5° |
| OAR | CAO | N | 123.3° | 120.0° |
| CAO | N | CA | 122.7° | 120.0° |
| CAO | N | H9 | 118.6° | 120.0° |
| N | CA | C | 110.1° | 109.5° |
| N | CA | CB | 112.3° | 109.5° |
| N | CA | H2 | 108.9° | 109.5° |
| CA | N | H9 | 118.7° | 120.0° |
| O | C | CA | 120.0° | 120.0° |
| O | C | H3 | 120.0° | 120.0° |
| C | CA | CB | 110.0° | 109.5° |
| C | CA | H2 | 107.8° | 109.5° |
| CA | C | H3 | 120.0° | 120.0° |
| CA | CB | CB1 | 111.7° | 109.5° |
| CA | CB | OB1 | 109.6° | 109.4° |
| CB | CA | H2 | 107.7° | 109.4° |
| CA | CB | H4 | 107.9° | 109.4° |
| CB1 | CB | OB1 | 109.8° | 109.5° |
| CB1 | CB | H4 | 108.3° | 109.5° |
| CB | CB1 | H6 | 109.5° | 109.4° |
| CB | CB1 | H7 | 109.5° | 109.4° |
| CB | CB1 | H8 | 109.5° | 109.5° |
| OB1 | CB | H4 | 109.4° | 109.5° |
| CB | OB1 | H5 | 109.5° | 114.0° |
| H6 | CB1 | H7 | 109.5° | 109.4° |
| H6 | CB1 | H8 | 109.5° | 109.5° |
| H7 | CB1 | H8 | 109.5° | 109.5° |
| H11 | CAS | H12 | 109.5° | 109.5° |
| H11 | CAS | H13 | 109.5° | 109.4° |
| H12 | CAS | H13 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.4° |
| H19 | C10 | H20 | 109.5° | 109.4° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H23 | C12 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | N3 | N2 | C12 | 1.6° | 136.6° |
| C12 | C11 | C10 | H21 | 120.5° | 119.9° |
| C12 | C11 | C10 | H22 | 120.5° | 120.0° |
| C11 | C12 | N2 | N3 | 101.2° | 120.0° |
| C11 | C12 | N2 | H23 | 120.0° | 120.0° |
| C11 | C12 | N2 | H24 | 120.0° | 120.0° |
| C12 | C11 | C10 | C9 | 75.6° | 180.0° |
| C12 | C11 | C10 | H19 | 45.0° | 60.0° |
| C12 | C11 | C10 | H20 | 163.8° | 60.0° |
| C12 | C11 | H21 | H22 | 118.5° | 120.0° |
| C11 | C12 | H23 | H24 | 120.0° | 120.0° |
| C10 | C11 | C12 | N2 | 99.1° | 180.0° |
| C11 | C10 | C9 | H19 | 120.6° | 120.0° |
| C11 | C10 | C9 | H20 | 120.6° | 120.0° |
| C11 | C10 | C9 | C8 | 128.8° | 180.0° |
| C11 | C10 | C9 | H17 | 110.6° | 60.0° |
| C11 | C10 | C9 | H18 | 8.2° | 60.0° |
| C11 | C10 | H19 | H20 | 118.1° | 120.0° |
| C10 | C11 | H21 | H22 | 118.5° | 120.1° |
| C10 | C11 | C12 | H23 | 20.9° | 60.0° |
| C10 | C11 | C12 | H24 | 140.9° | 60.0° |
| N3 | N2 | C12 | H23 | 138.8° | 120.0° |
| N3 | N2 | C12 | H24 | 18.8° | 0.0° |
| N2 | C12 | C11 | H21 | 21.4° | 60.0° |
| N2 | C12 | C11 | H22 | 140.4° | 60.0° |
| N2 | C12 | H23 | H24 | 120.0° | 120.0° |
| C10 | C9 | C8 | H17 | 120.6° | 120.0° |
| C10 | C9 | C8 | H18 | 120.6° | 120.0° |
| C10 | C9 | C8 | C7 | 110.2° | 180.0° |
| C10 | C9 | C8 | H15 | 129.3° | 60.0° |
| C10 | C9 | C8 | H16 | 10.3° | 60.0° |
| C10 | C9 | H17 | H18 | 118.1° | 120.0° |
| C9 | C10 | H19 | H20 | 118.1° | 120.0° |
| C9 | C10 | C11 | H21 | 163.9° | 60.0° |
| C9 | C10 | C11 | H22 | 44.9° | 60.1° |
| C9 | C8 | C7 | N1 | 52.0° | 180.0° |
| C9 | C8 | C7 | H15 | 120.5° | 120.0° |
| C9 | C8 | C7 | H16 | 120.5° | 120.0° |
| C9 | C8 | C7 | OC7 | 128.2° | 0.0° |
| C9 | C8 | H15 | H16 | 118.5° | 120.0° |
| C8 | C9 | H17 | H18 | 118.1° | 120.0° |
| C8 | C9 | C10 | H19 | 8.2° | 60.0° |
| C8 | C9 | C10 | H20 | 110.6° | 60.0° |
| CAS | CAP | N1 | CAO | 122.7° | 120.0° |
| CAS | CAP | N1 | H10 | 118.9° | 120.0° |
| CAS | CAP | N1 | C7 | 172.6° | 85.0° |
| CAS | CAP | CAO | H10 | 118.2° | 120.0° |
| CAS | CAP | CAO | OAR | 82.2° | 120.0° |
| CAS | CAP | CAO | N | 98.2° | 60.0° |
| CAP | CAS | H11 | H12 | 120.0° | 120.0° |
| CAP | CAS | H11 | H13 | 120.0° | 120.0° |
| CAP | CAS | H12 | H13 | 120.0° | 120.0° |
| CAS | CAP | N1 | H14 | 7.4° | 94.9° |
| CAP | N1 | C7 | H14 | 180.0° | 180.0° |
| CAP | N1 | C7 | C8 | 167.1° | 180.0° |
| N1 | CAP | CAO | H10 | 119.0° | 120.0° |
| CAP | N1 | C7 | OC7 | 12.7° | 0.0° |
| N1 | CAP | CAO | OAR | 40.7° | 0.0° |
| N1 | CAP | CAO | N | 138.9° | 180.0° |
| N1 | CAP | CAS | H11 | 180.0° | 179.9° |
| N1 | CAP | CAS | H12 | 60.0° | 60.0° |
| N1 | CAP | CAS | H13 | 60.0° | 60.0° |
| N1 | C7 | C8 | OC7 | 179.8° | 179.9° |
| C7 | N1 | CAP | CAO | 49.9° | 155.0° |
| C7 | N1 | CAP | H10 | 68.4° | 35.0° |
| N1 | C7 | C8 | H15 | 68.4° | 60.0° |
| N1 | C7 | C8 | H16 | 172.5° | 60.0° |
| C8 | C7 | N1 | H14 | 12.9° | 0.0° |
| C7 | C8 | H15 | H16 | 118.5° | 120.0° |
| C7 | C8 | C9 | H17 | 10.4° | 60.0° |
| C7 | C8 | C9 | H18 | 129.2° | 60.0° |
| CAP | CAO | OAR | N | 179.6° | 180.0° |
| CAP | CAO | N | CA | 173.0° | 180.0° |
| CAP | CAO | N | H9 | 7.0° | 0.0° |
| CAO | CAP | CAS | H11 | 57.6° | 60.0° |
| CAO | CAP | CAS | H12 | 177.7° | 180.0° |
| CAO | CAP | CAS | H13 | 62.4° | 60.0° |
| CAO | CAP | N1 | H14 | 130.1° | 25.0° |
| OC7 | C7 | N1 | H14 | 167.3° | 179.9° |
| OC7 | C7 | C8 | H15 | 111.4° | 120.0° |
| OC7 | C7 | C8 | H16 | 7.7° | 120.0° |
| OAR | CAO | N | CA | 7.4° | 0.0° |
| OAR | CAO | N | H9 | 172.6° | 180.0° |
| OAR | CAO | CAP | H10 | 159.6° | 120.0° |
| CAO | N | CA | H9 | 180.0° | 180.0° |
| CAO | N | CA | C | 125.2° | 85.0° |
| CAO | N | CA | CB | 111.9° | 155.0° |
| CAO | N | CA | H2 | 7.2° | 35.0° |
| N | CAO | CAP | H10 | 20.0° | 60.0° |
| N | CA | C | O | 40.2° | 0.0° |
| N | CA | C | CB | 124.2° | 120.0° |
| N | CA | C | H2 | 118.6° | 120.0° |
| N | CA | CB | H2 | 119.9° | 120.0° |
| N | CA | CB | CB1 | 56.1° | 55.0° |
| N | CA | CB | OB1 | 65.8° | 65.0° |
| N | CA | CB | H4 | 175.1° | 175.0° |
| N | CA | C | H3 | 139.8° | 180.0° |
| O | C | CA | H3 | 180.0° | 180.0° |
| O | C | CA | CB | 84.1° | 120.0° |
| O | C | CA | H2 | 158.8° | 120.0° |
| C | CA | CB | H2 | 117.2° | 120.0° |
| C | CA | CB | CB1 | 179.1° | 175.0° |
| C | CA | CB | OB1 | 57.1° | 55.0° |
| C | CA | CB | H4 | 61.9° | 65.0° |
| C | CA | N | H9 | 54.9° | 95.0° |
| CA | CB | CB1 | OB1 | 121.9° | 120.0° |
| CA | CB | CB1 | H4 | 118.7° | 120.0° |
| CA | CB | OB1 | H4 | 118.2° | 119.9° |
| CA | CB | OB1 | H5 | 23.2° | 60.0° |
| CA | CB | CB1 | H6 | 180.0° | 60.0° |
| CA | CB | CB1 | H7 | 60.0° | 180.0° |
| CA | CB | CB1 | H8 | 60.0° | 60.0° |
| CB | CA | N | H9 | 68.0° | 25.0° |
| CB | CA | C | H3 | 95.9° | 60.0° |
| CB1 | CB | OB1 | H4 | 118.7° | 120.0° |
| CB1 | CB | CA | H2 | 63.7° | 65.0° |
| CB1 | CB | OB1 | H5 | 146.3° | 60.0° |
| CB | CB1 | H6 | H7 | 120.0° | 119.9° |
| CB | CB1 | H6 | H8 | 120.0° | 120.1° |
| CB | CB1 | H7 | H8 | 120.0° | 120.1° |
| OB1 | CB | CA | H2 | 174.3° | 175.0° |
| OB1 | CB | CB1 | H6 | 58.1° | 60.0° |
| OB1 | CB | CB1 | H7 | 178.1° | 60.0° |
| OB1 | CB | CB1 | H8 | 61.9° | 180.0° |
| H2 | CA | CB | H4 | 55.2° | 55.0° |
| H2 | CA | N | H9 | 172.8° | 145.0° |
| H2 | CA | C | H3 | 21.2° | 60.0° |
| H4 | CB | OB1 | H5 | 95.0° | 180.0° |
| H4 | CB | CB1 | H6 | 61.3° | 180.0° |
| H4 | CB | CB1 | H7 | 58.7° | 60.1° |
| H4 | CB | CB1 | H8 | 178.7° | 60.0° |
| H6 | CB1 | H7 | H8 | 120.0° | 120.0° |
| H10 | CAP | CAS | H11 | 60.5° | 60.1° |
| H10 | CAP | CAS | H12 | 59.5° | 60.0° |
| H10 | CAP | CAS | H13 | 179.5° | 180.0° |
| H10 | CAP | N1 | H14 | 111.5° | 145.0° |
| H11 | CAS | H12 | H13 | 120.0° | 120.0° |
| H15 | C8 | C9 | H17 | 110.1° | 179.9° |
| H15 | C8 | C9 | H18 | 8.7° | 60.0° |
| H16 | C8 | C9 | H17 | 130.9° | 60.0° |
| H16 | C8 | C9 | H18 | 110.4° | 180.0° |
| H17 | C9 | C10 | H19 | 128.8° | 180.0° |
| H17 | C9 | C10 | H20 | 10.0° | 60.0° |
| H18 | C9 | C10 | H19 | 112.4° | 60.0° |
| H18 | C9 | C10 | H20 | 128.8° | NaN° |
| H19 | C10 | C11 | H21 | 75.5° | 179.9° |
| H19 | C10 | C11 | H22 | 165.5° | 60.0° |
| H20 | C10 | C11 | H21 | 43.3° | 60.0° |
| H20 | C10 | C11 | H22 | 75.7° | 179.9° |
| H21 | C11 | C12 | H23 | 141.4° | 60.0° |
| H21 | C11 | C12 | H24 | 98.6° | 180.0° |
| H22 | C11 | C12 | H23 | 99.6° | 180.0° |
| H22 | C11 | C12 | H24 | 20.4° | 60.0° |
