JWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C12 | sing | 1.46Å | 1.47Å | |
| N2 | N3 | doub | 1.12Å | 1.30Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N3 | N4 | doub | 1.12Å | 1.14Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| OC7 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | CAP | sing | 1.46Å | 1.45Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| CAS | C1 | sing | 1.51Å | 1.51Å | |
| CAS | CAP | sing | 1.53Å | 1.54Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | OAR | doub | 1.21Å | 1.23Å | |
| CAO | N | sing | 1.35Å | 1.33Å | |
| N | CA | sing | 1.46Å | 1.45Å | |
| O | C | doub | 1.21Å | 1.19Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| OB1 | CB | sing | 1.43Å | 1.43Å | |
| CB | CB1 | sing | 1.53Å | 1.51Å | |
| 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) |
| C12 | N2 | N3 | 115.6° | 120.0° |
| N2 | C12 | C11 | 110.0° | 109.5° |
| N2 | C12 | H26 | 109.3° | 109.5° |
| N2 | C12 | H27 | 109.4° | 109.4° |
| N2 | N3 | N4 | 177.7° | 179.9° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H24 | 108.7° | 109.5° |
| C12 | C11 | H25 | 108.7° | 109.5° |
| C11 | C12 | H26 | 109.4° | 109.5° |
| C11 | C12 | H27 | 109.3° | 109.4° |
| C11 | C10 | C9 | 113.7° | 109.5° |
| C11 | C10 | H22 | 108.4° | 109.5° |
| C11 | C10 | H23 | 108.4° | 109.4° |
| C10 | C11 | H24 | 108.7° | 109.5° |
| C10 | C11 | H25 | 108.7° | 109.5° |
| C10 | C9 | C8 | 113.7° | 109.5° |
| C10 | C9 | H20 | 108.4° | 109.5° |
| C10 | C9 | H21 | 108.4° | 109.5° |
| C9 | C10 | H22 | 108.4° | 109.5° |
| C9 | C10 | H23 | 108.4° | 109.4° |
| C9 | C8 | C7 | 113.3° | 109.5° |
| C9 | C8 | H18 | 108.5° | 109.5° |
| C9 | C8 | H19 | 108.5° | 109.4° |
| C8 | C9 | H20 | 108.4° | 109.5° |
| C8 | C9 | H21 | 108.4° | 109.4° |
| C8 | C7 | OC7 | 122.4° | 120.0° |
| C8 | C7 | N1 | 115.6° | 120.0° |
| C7 | C8 | H18 | 108.5° | 109.5° |
| C7 | C8 | H19 | 108.5° | 109.5° |
| OC7 | C7 | N1 | 121.9° | 120.0° |
| C7 | N1 | CAP | 122.3° | 120.0° |
| C7 | N1 | H3 | 118.9° | 120.0° |
| N1 | CAP | CAS | 112.0° | 109.5° |
| N1 | CAP | CAO | 108.6° | 109.4° |
| CAP | N1 | H3 | 118.8° | 120.0° |
| N1 | CAP | H14 | 108.7° | 109.5° |
| C5 | C6 | C1 | 120.8° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H1 | 119.9° | 120.0° |
| C5 | C6 | H2 | 119.6° | 120.0° |
| C6 | C1 | CAS | 121.0° | 120.0° |
| C6 | C1 | C2 | 118.3° | 120.0° |
| C1 | C6 | H2 | 119.6° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C4 | C5 | H1 | 119.9° | 120.0° |
| C5 | C4 | H5 | 120.1° | 120.0° |
| C1 | CAS | CAP | 115.0° | 109.5° |
| CAS | C1 | C2 | 120.6° | 120.0° |
| C1 | CAS | H15 | 108.1° | 109.5° |
| C1 | CAS | H16 | 108.1° | 109.5° |
| CAS | CAP | CAO | 112.1° | 109.5° |
| CAS | CAP | H14 | 107.6° | 109.5° |
| CAP | CAS | H15 | 108.1° | 109.5° |
| CAP | CAS | H16 | 108.1° | 109.5° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | H4 | 119.6° | 120.0° |
| CAP | CAO | OAR | 121.1° | 120.0° |
| CAP | CAO | N | 115.2° | 120.0° |
| CAO | CAP | H14 | 107.7° | 109.4° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C4 | C3 | H17 | 120.0° | 120.0° |
| C3 | C2 | H4 | 119.6° | 120.0° |
| C2 | C3 | H17 | 120.0° | 120.0° |
| OAR | CAO | N | 123.6° | 120.0° |
| CAO | N | CA | 122.1° | 120.0° |
| CAO | N | H13 | 118.9° | 120.0° |
| N | CA | C | 111.0° | 109.5° |
| N | CA | CB | 109.3° | 109.5° |
| N | CA | H6 | 109.5° | 109.4° |
| CA | N | H13 | 118.9° | 120.0° |
| O | C | CA | 119.7° | 120.0° |
| O | C | H7 | 120.2° | 120.0° |
| C | CA | CB | 110.3° | 109.5° |
| C | CA | H6 | 108.3° | 109.4° |
| CA | C | H7 | 120.2° | 120.0° |
| CA | CB | OB1 | 108.5° | 109.5° |
| CA | CB | CB1 | 111.8° | 109.5° |
| CB | CA | H6 | 108.4° | 109.5° |
| CA | CB | H8 | 107.9° | 109.5° |
| OB1 | CB | CB1 | 111.1° | 109.5° |
| OB1 | CB | H8 | 109.3° | 109.4° |
| CB | OB1 | H9 | 109.5° | 114.0° |
| CB1 | CB | H8 | 108.2° | 109.5° |
| CB | CB1 | H10 | 109.5° | 109.5° |
| CB | CB1 | H11 | 109.5° | 109.5° |
| CB | CB1 | H12 | 109.4° | 109.5° |
| H10 | CB1 | H11 | 109.5° | 109.5° |
| H10 | CB1 | H12 | 109.5° | 109.5° |
| H11 | CB1 | H12 | 109.5° | 109.4° |
| H15 | CAS | H16 | 109.4° | 109.4° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.4° |
| H22 | C10 | H23 | 109.4° | 109.5° |
| H24 | C11 | H25 | 109.5° | 109.4° |
| H26 | C12 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C12 | C11 | H26 | 120.1° | 120.1° |
| N2 | C12 | C11 | H27 | 120.1° | 120.0° |
| C12 | N2 | N3 | N4 | 179.9° | 23.6° |
| N2 | C12 | C11 | C10 | 112.5° | 180.0° |
| N2 | C12 | C11 | H24 | 8.0° | 59.9° |
| N2 | C12 | C11 | H25 | 127.1° | 60.0° |
| N2 | C12 | H26 | H27 | 119.8° | 120.0° |
| N3 | N2 | C12 | C11 | 71.6° | 120.0° |
| N3 | N2 | C12 | H26 | 168.3° | 0.1° |
| N3 | N2 | C12 | H27 | 48.4° | 120.1° |
| C12 | C11 | C10 | H24 | 120.5° | 120.1° |
| C12 | C11 | C10 | H25 | 120.5° | 120.0° |
| C12 | C11 | C10 | C9 | 154.4° | 180.0° |
| C12 | C11 | C10 | H22 | 85.0° | 59.9° |
| C12 | C11 | C10 | H23 | 33.7° | 60.0° |
| C12 | C11 | H24 | H25 | 118.6° | 120.0° |
| C11 | C12 | H26 | H27 | 119.8° | 120.0° |
| C11 | C10 | C9 | H22 | 120.6° | 120.1° |
| C11 | C10 | C9 | H23 | 120.7° | 120.0° |
| C11 | C10 | C9 | C8 | 156.7° | 180.0° |
| C11 | C10 | C9 | H20 | 82.7° | 59.9° |
| C11 | C10 | C9 | H21 | 36.1° | 60.0° |
| C11 | C10 | H22 | H23 | 118.0° | 120.0° |
| C10 | C11 | H24 | H25 | 118.5° | 120.0° |
| C10 | C11 | C12 | H26 | 127.4° | 59.9° |
| C10 | C11 | C12 | H27 | 7.6° | 60.0° |
| C10 | C9 | C8 | H20 | 120.6° | 120.1° |
| C10 | C9 | C8 | H21 | 120.6° | 120.0° |
| C10 | C9 | C8 | C7 | 86.5° | 180.0° |
| C10 | C9 | C8 | H18 | 153.0° | 59.9° |
| C10 | C9 | C8 | H19 | 34.1° | 60.0° |
| C10 | C9 | H20 | H21 | 118.1° | 120.0° |
| C9 | C10 | H22 | H23 | 118.1° | 120.0° |
| C9 | C10 | C11 | H24 | 33.9° | 59.9° |
| C9 | C10 | C11 | H25 | 85.2° | 60.0° |
| C9 | C8 | C7 | H18 | 120.6° | 120.1° |
| C9 | C8 | C7 | H19 | 120.6° | 120.0° |
| C9 | C8 | C7 | OC7 | 38.2° | 0.0° |
| C9 | C8 | C7 | N1 | 144.2° | 180.0° |
| C9 | C8 | H18 | H19 | 118.3° | 120.0° |
| C8 | C9 | H20 | H21 | 118.1° | 120.0° |
| C8 | C9 | C10 | H22 | 36.1° | 59.9° |
| C8 | C9 | C10 | H23 | 82.6° | 60.0° |
| C8 | C7 | OC7 | N1 | 177.5° | 180.0° |
| C8 | C7 | N1 | CAP | 176.4° | 179.9° |
| C8 | C7 | N1 | H3 | 3.6° | 0.0° |
| C7 | C8 | H18 | H19 | 118.2° | 120.0° |
| C7 | C8 | C9 | H20 | 34.2° | 59.9° |
| C7 | C8 | C9 | H21 | 152.9° | 60.0° |
| OC7 | C7 | N1 | CAP | 1.2° | 0.0° |
| OC7 | C7 | N1 | H3 | 178.8° | 180.0° |
| OC7 | C7 | C8 | H18 | 158.7° | 120.0° |
| OC7 | C7 | C8 | H19 | 82.4° | 120.0° |
| C7 | N1 | CAP | H3 | 180.0° | 180.0° |
| C7 | N1 | CAP | CAS | 70.8° | 85.0° |
| C7 | N1 | CAP | CAO | 164.9° | 155.0° |
| C7 | N1 | CAP | H14 | 47.9° | 35.0° |
| N1 | C7 | C8 | H18 | 23.7° | 59.9° |
| N1 | C7 | C8 | H19 | 95.2° | 60.0° |
| N1 | CAP | CAS | C1 | 65.5° | 65.0° |
| N1 | CAP | CAS | CAO | 122.4° | 120.0° |
| N1 | CAP | CAS | H14 | 119.3° | 120.1° |
| N1 | CAP | CAO | H14 | 117.5° | 120.0° |
| N1 | CAP | CAO | OAR | 3.3° | 0.0° |
| N1 | CAP | CAO | N | 177.2° | 180.0° |
| N1 | CAP | CAS | H15 | 173.7° | 175.0° |
| N1 | CAP | CAS | H16 | 55.4° | 55.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C6 | C1 | CAS | 179.1° | 180.0° |
| C5 | C6 | C1 | C2 | 1.8° | 0.1° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | H5 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C6 | C1 | CAS | C2 | 177.2° | 180.0° |
| C6 | C1 | CAS | CAP | 74.3° | 90.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.3° |
| C1 | C6 | C5 | H1 | 179.0° | 179.7° |
| C6 | C1 | C2 | H4 | 178.3° | 179.7° |
| C6 | C1 | CAS | H15 | 164.8° | 30.0° |
| C6 | C1 | CAS | H16 | 46.5° | 150.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.5° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H17 | 179.7° | 180.0° |
| C1 | CAS | CAP | H15 | 120.8° | 120.0° |
| C1 | CAS | CAP | H16 | 120.8° | 120.0° |
| C1 | CAS | CAP | CAO | 56.9° | 175.0° |
| CAS | C1 | C2 | C3 | 178.9° | 179.7° |
| CAS | C1 | C6 | H2 | 0.9° | 0.0° |
| CAS | C1 | C2 | H4 | 1.1° | 0.3° |
| C1 | CAS | CAP | H14 | 175.2° | 55.0° |
| C1 | CAS | H15 | H16 | 117.5° | 120.0° |
| CAP | CAS | C1 | C2 | 108.5° | 90.0° |
| CAS | CAP | CAO | H14 | 118.2° | 120.0° |
| CAS | CAP | CAO | OAR | 121.0° | 120.0° |
| CAS | CAP | CAO | N | 58.6° | 60.0° |
| CAS | CAP | N1 | H3 | 109.3° | 94.9° |
| CAP | CAS | H15 | H16 | 117.4° | 120.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C1 | C2 | C3 | H4 | 180.0° | 179.4° |
| C2 | C1 | C6 | H2 | 178.2° | 180.0° |
| C2 | C1 | CAS | H15 | 12.3° | 150.0° |
| C2 | C1 | CAS | H16 | 130.7° | 30.1° |
| C1 | C2 | C3 | H17 | 179.4° | 179.9° |
| CAP | CAO | OAR | N | 179.5° | 180.0° |
| CAP | CAO | N | CA | 179.4° | 180.0° |
| CAO | CAP | N1 | H3 | 15.1° | 25.1° |
| CAP | CAO | N | H13 | 0.6° | 0.0° |
| CAO | CAP | CAS | H15 | 63.9° | 55.0° |
| CAO | CAP | CAS | H16 | 177.8° | 65.0° |
| C4 | C3 | C2 | H17 | 180.0° | 179.5° |
| C3 | C4 | C5 | H1 | 179.8° | 179.9° |
| C4 | C3 | C2 | H4 | 179.4° | 180.0° |
| C2 | C3 | C4 | H5 | 179.6° | 179.4° |
| OAR | CAO | N | CA | 1.1° | 0.0° |
| OAR | CAO | N | H13 | 178.9° | 180.0° |
| OAR | CAO | CAP | H14 | 120.9° | 120.0° |
| CAO | N | CA | H13 | 180.0° | 180.0° |
| CAO | N | CA | C | 56.7° | 84.9° |
| CAO | N | CA | CB | 178.6° | 155.0° |
| CAO | N | CA | H6 | 62.8° | 35.0° |
| N | CAO | CAP | H14 | 59.6° | 60.0° |
| N | CA | C | O | 41.0° | 0.1° |
| N | CA | C | CB | 121.2° | 120.0° |
| N | CA | C | H6 | 120.2° | 119.9° |
| N | CA | CB | H6 | 119.3° | 119.9° |
| N | CA | CB | OB1 | 61.6° | 65.1° |
| N | CA | CB | CB1 | 175.5° | 55.0° |
| N | CA | C | H7 | 139.0° | 180.0° |
| N | CA | CB | H8 | 56.7° | 175.0° |
| O | C | CA | H7 | 180.0° | 179.9° |
| O | C | CA | CB | 80.2° | 119.9° |
| O | C | CA | H6 | 161.3° | 120.0° |
| C | CA | CB | H6 | 118.5° | 120.0° |
| C | CA | CB | OB1 | 176.1° | 55.0° |
| C | CA | CB | CB1 | 53.3° | 175.0° |
| C | CA | CB | H8 | 65.6° | 64.9° |
| C | CA | N | H13 | 123.3° | 95.1° |
| CA | CB | OB1 | CB1 | 123.2° | 120.0° |
| CA | CB | OB1 | H8 | 117.4° | 119.9° |
| CA | CB | CB1 | H8 | 118.7° | 120.0° |
| CB | CA | C | H7 | 99.8° | 60.0° |
| CA | CB | OB1 | H9 | 180.0° | 60.1° |
| CA | CB | CB1 | H10 | 180.0° | 60.0° |
| CA | CB | CB1 | H11 | 60.0° | 180.0° |
| CA | CB | CB1 | H12 | 60.0° | 60.0° |
| CB | CA | N | H13 | 1.4° | 25.0° |
| OB1 | CB | CB1 | H8 | 120.0° | 120.0° |
| OB1 | CB | CA | H6 | 57.6° | 175.0° |
| OB1 | CB | CB1 | H10 | 58.7° | 60.0° |
| OB1 | CB | CB1 | H11 | 178.7° | 60.0° |
| OB1 | CB | CB1 | H12 | 61.4° | 180.0° |
| CB1 | CB | CA | H6 | 65.2° | 65.0° |
| CB1 | CB | OB1 | H9 | 56.8° | 60.0° |
| CB | CB1 | H10 | H11 | 120.0° | 120.0° |
| CB | CB1 | H10 | H12 | 120.0° | 120.0° |
| CB | CB1 | H11 | H12 | 119.9° | 120.0° |
| H1 | C5 | C6 | H2 | 0.9° | 0.3° |
| H1 | C5 | C4 | H5 | 0.2° | 0.0° |
| H3 | N1 | CAP | H14 | 132.1° | 145.0° |
| H4 | C2 | C3 | H17 | 0.6° | 0.5° |
| H5 | C4 | C3 | H17 | 0.4° | 0.1° |
| H6 | CA | C | H7 | 18.8° | 60.1° |
| H6 | CA | CB | H8 | 176.0° | 55.1° |
| H6 | CA | N | H13 | 117.2° | 145.0° |
| H8 | CB | OB1 | H9 | 62.6° | 180.0° |
| H8 | CB | CB1 | H10 | 61.3° | 180.0° |
| H8 | CB | CB1 | H11 | 58.7° | 60.0° |
| H8 | CB | CB1 | H12 | 178.7° | 60.0° |
| H10 | CB1 | H11 | H12 | 120.0° | 120.0° |
| H14 | CAP | CAS | H15 | 54.4° | 65.0° |
| H14 | CAP | CAS | H16 | 64.0° | 175.1° |
| H18 | C8 | C9 | H20 | 86.4° | 180.0° |
| H18 | C8 | C9 | H21 | 32.3° | 60.0° |
| H19 | C8 | C9 | H20 | 154.8° | 60.0° |
| H19 | C8 | C9 | H21 | 86.5° | 180.0° |
| H20 | C9 | C10 | H22 | 156.7° | 180.0° |
| H20 | C9 | C10 | H23 | 38.0° | 60.0° |
| H21 | C9 | C10 | H22 | 84.6° | 60.0° |
| H21 | C9 | C10 | H23 | 156.7° | 180.0° |
| H22 | C10 | C11 | H24 | 154.5° | 180.0° |
| H22 | C10 | C11 | H25 | 35.5° | 60.1° |
| H23 | C10 | C11 | H24 | 86.8° | 60.0° |
| H23 | C10 | C11 | H25 | 154.2° | 179.9° |
| H24 | C11 | C12 | H26 | 112.1° | 180.0° |
| H24 | C11 | C12 | H27 | 128.1° | 60.0° |
| H25 | C11 | C12 | H26 | 7.0° | 60.1° |
| H25 | C11 | C12 | H27 | 112.9° | 179.9° |
