6KV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | trip | 1.14Å | 1.17Å | |
| C3 | C2 | sing | 1.47Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C1 | N | sing | 1.47Å | 1.50Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.39Å | 1.38Å | |
| C4 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.68Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | C7 | doub | 1.32Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.39Å | 1.43Å | |
| N4 | C10 | sing | 1.46Å | 1.46Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.47Å | 1.46Å | |
| N5 | C13 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C2 | 176.5° | 179.9° |
| C3 | C2 | C1 | 108.1° | 109.5° |
| C3 | C2 | H21C | 109.8° | 109.5° |
| C3 | C2 | H22C | 109.8° | 109.4° |
| C2 | C1 | N | 100.1° | 109.5° |
| C1 | C2 | H21C | 109.8° | 109.4° |
| C1 | C2 | H22C | 109.8° | 109.5° |
| C2 | C1 | H11C | 111.8° | 109.5° |
| C2 | C1 | H12C | 111.8° | 109.5° |
| C1 | N | C | 118.9° | 111.0° |
| C1 | N | C4 | 122.7° | 111.0° |
| N | C1 | H11C | 111.8° | 109.4° |
| N | C1 | H12C | 111.8° | 109.5° |
| C | N | C4 | 118.2° | 111.0° |
| N | C | HC1 | 109.5° | 109.5° |
| N | C | HC2 | 109.5° | 109.5° |
| N | C | HC3 | 109.5° | 109.5° |
| N | C4 | C9 | 127.4° | 120.5° |
| N | C4 | N2 | 112.4° | 120.5° |
| C9 | C4 | N2 | 120.1° | 119.0° |
| C4 | C9 | S | 132.0° | 131.5° |
| C4 | C9 | C6 | 117.8° | 118.9° |
| C4 | N2 | C5 | 122.2° | 120.7° |
| S | C9 | C6 | 109.9° | 109.5° |
| C9 | S | C8 | 96.4° | 91.5° |
| C9 | C6 | C7 | 113.0° | 112.5° |
| C9 | C6 | N3 | 119.2° | 117.9° |
| S | C8 | C7 | 107.5° | 110.7° |
| S | C8 | H8 | 126.3° | 124.6° |
| C8 | C7 | C6 | 113.1° | 115.8° |
| C7 | C8 | H8 | 126.3° | 124.7° |
| C8 | C7 | H7 | 123.4° | 122.1° |
| C7 | C6 | N3 | 127.7° | 129.6° |
| C6 | C7 | H7 | 123.5° | 122.2° |
| C6 | N3 | C5 | 121.7° | 121.1° |
| N3 | C5 | N2 | 118.8° | 122.3° |
| N3 | C5 | N4 | 124.2° | 118.8° |
| N2 | C5 | N4 | 116.9° | 118.8° |
| C5 | N4 | C10 | 119.4° | 120.0° |
| C5 | N4 | C11 | 119.2° | 120.0° |
| C10 | N4 | C11 | 121.0° | 120.0° |
| N4 | C10 | H101 | 109.5° | 109.5° |
| N4 | C10 | H102 | 109.5° | 109.5° |
| N4 | C10 | H103 | 109.5° | 109.5° |
| N4 | C11 | C16 | 102.7° | 109.6° |
| N4 | C11 | C12 | 110.2° | 109.5° |
| N4 | C11 | H11 | 110.1° | 109.5° |
| C16 | C11 | C12 | 115.5° | 109.2° |
| C11 | C16 | C15 | 109.6° | 109.3° |
| C16 | C11 | H11 | 109.3° | 109.5° |
| C11 | C16 | H161 | 109.4° | 109.5° |
| C11 | C16 | H162 | 109.4° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.3° |
| C12 | C11 | H11 | 108.9° | 109.6° |
| C11 | C12 | H121 | 109.0° | 109.6° |
| C11 | C12 | H122 | 109.0° | 109.4° |
| C16 | C15 | N5 | 105.1° | 109.6° |
| C15 | C16 | H161 | 109.4° | 109.5° |
| C15 | C16 | H162 | 109.4° | 109.6° |
| C16 | C15 | H151 | 110.5° | 109.5° |
| C16 | C15 | H152 | 110.5° | 109.4° |
| C15 | N5 | C14 | 118.0° | 111.0° |
| C15 | N5 | C13 | 122.4° | 111.2° |
| N5 | C15 | H151 | 110.5° | 109.5° |
| N5 | C15 | H152 | 110.5° | 109.5° |
| C14 | N5 | C13 | 119.6° | 111.0° |
| N5 | C14 | H141 | 109.5° | 109.5° |
| N5 | C14 | H142 | 109.4° | 109.5° |
| N5 | C14 | H143 | 109.4° | 109.5° |
| N5 | C13 | C12 | 105.0° | 109.5° |
| N5 | C13 | H131 | 110.5° | 109.5° |
| N5 | C13 | H132 | 110.6° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.6° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| C12 | C13 | H131 | 110.6° | 109.4° |
| C12 | C13 | H132 | 110.6° | 109.4° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | C1 | 149.8° | 63.6° |
| N1 | C3 | C2 | H21C | 90.4° | 56.4° |
| N1 | C3 | C2 | H22C | 30.1° | 176.4° |
| C3 | C2 | C1 | H21C | 119.8° | 120.0° |
| C3 | C2 | C1 | H22C | 119.8° | 120.0° |
| C3 | C2 | C1 | N | 171.3° | 180.0° |
| C3 | C2 | H21C | H22C | 120.7° | 120.0° |
| C3 | C2 | C1 | H11C | 52.8° | 60.0° |
| C3 | C2 | C1 | H12C | 70.3° | 60.0° |
| C2 | C1 | N | H11C | 118.5° | 120.0° |
| C2 | C1 | N | H12C | 118.5° | 120.0° |
| C2 | C1 | N | C | 105.9° | 66.0° |
| C2 | C1 | N | C4 | 69.2° | 170.0° |
| C1 | C2 | H21C | H22C | 120.6° | 120.0° |
| C2 | C1 | H11C | H12C | 124.4° | 120.1° |
| C1 | N | C | C4 | 175.3° | 124.0° |
| C1 | N | C4 | C9 | 164.5° | 180.0° |
| C1 | N | C4 | N2 | 16.3° | 0.3° |
| N | C1 | C2 | H21C | 69.0° | 60.1° |
| N | C1 | C2 | H22C | 51.5° | 60.0° |
| N | C1 | H11C | H12C | 124.4° | 120.0° |
| C1 | N | C | HC1 | 180.0° | 60.0° |
| C1 | N | C | HC2 | 60.0° | 180.0° |
| C1 | N | C | HC3 | 60.0° | 60.0° |
| C | N | C4 | C9 | 10.6° | 56.0° |
| C | N | C4 | N2 | 168.5° | 123.7° |
| C | N | C1 | H11C | 135.7° | 54.0° |
| C | N | C1 | H12C | 12.6° | 173.9° |
| N | C | HC1 | HC2 | 120.0° | 120.0° |
| N | C | HC1 | HC3 | 120.0° | 120.0° |
| N | C | HC2 | HC3 | 120.0° | 120.0° |
| N | C4 | C9 | N2 | 179.1° | 179.7° |
| N | C4 | C9 | S | 5.7° | 0.1° |
| N | C4 | C9 | C6 | 178.4° | 180.0° |
| N | C4 | N2 | C5 | 179.6° | 179.8° |
| C4 | N | C1 | H11C | 49.2° | 70.0° |
| C4 | N | C1 | H12C | 172.3° | 49.9° |
| C4 | N | C | HC1 | 4.7° | 64.0° |
| C4 | N | C | HC2 | 124.7° | 56.0° |
| C4 | N | C | HC3 | 115.3° | 176.0° |
| C4 | C9 | S | C6 | 173.1° | 179.9° |
| C4 | C9 | S | C8 | 176.9° | 179.9° |
| C4 | C9 | C6 | C7 | 179.1° | 180.0° |
| C4 | C9 | C6 | N3 | 4.0° | 0.1° |
| C9 | C4 | N2 | C5 | 1.2° | 0.5° |
| N2 | C4 | C9 | S | 175.2° | 179.8° |
| N2 | C4 | C9 | C6 | 2.5° | 0.3° |
| C4 | N2 | C5 | N3 | 1.3° | 0.4° |
| C4 | N2 | C5 | N4 | 178.6° | 179.7° |
| C9 | S | C8 | C7 | 1.6° | 0.0° |
| S | C9 | C6 | C7 | 4.9° | 0.1° |
| S | C9 | C6 | N3 | 178.3° | 180.0° |
| C9 | S | C8 | H8 | 178.4° | 180.0° |
| C6 | C9 | S | C8 | 3.8° | 0.0° |
| C9 | C6 | C7 | C8 | 3.9° | 0.0° |
| C9 | C6 | C7 | N3 | 176.5° | 180.0° |
| C9 | C6 | N3 | C5 | 4.4° | 0.0° |
| C9 | C6 | C7 | H7 | 176.1° | 180.0° |
| S | C8 | C7 | H8 | 180.0° | 179.9° |
| S | C8 | C7 | C6 | 1.0° | 0.0° |
| S | C8 | C7 | H7 | 179.0° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | N3 | 179.6° | 180.0° |
| C7 | C6 | N3 | C5 | 179.3° | 179.9° |
| C6 | C7 | C8 | H8 | 179.0° | 179.9° |
| C6 | N3 | C5 | N2 | 2.9° | 0.2° |
| C6 | N3 | C5 | N4 | 179.9° | 180.0° |
| N3 | C6 | C7 | H7 | 0.4° | 0.1° |
| N3 | C5 | N2 | N4 | 177.3° | 179.8° |
| N3 | C5 | N4 | C10 | 174.4° | 180.0° |
| N3 | C5 | N4 | C11 | 0.7° | 0.0° |
| N2 | C5 | N4 | C10 | 2.8° | 0.2° |
| N2 | C5 | N4 | C11 | 176.5° | 179.9° |
| C5 | N4 | C10 | C11 | 173.6° | 180.0° |
| C5 | N4 | C11 | C16 | 96.8° | 120.0° |
| C5 | N4 | C11 | C12 | 139.6° | 120.3° |
| C5 | N4 | C10 | H101 | 180.0° | 90.0° |
| C5 | N4 | C10 | H102 | 60.0° | 150.0° |
| C5 | N4 | C10 | H103 | 60.0° | 30.0° |
| C5 | N4 | C11 | H11 | 19.5° | 0.2° |
| C10 | N4 | C11 | C16 | 76.8° | 60.0° |
| C10 | N4 | C11 | C12 | 46.8° | 59.7° |
| N4 | C10 | H101 | H102 | 120.0° | 120.0° |
| N4 | C10 | H101 | H103 | 120.0° | 120.0° |
| N4 | C10 | H102 | H103 | 120.0° | 120.1° |
| C10 | N4 | C11 | H11 | 166.9° | 179.9° |
| N4 | C11 | C16 | C12 | 119.9° | 119.9° |
| N4 | C11 | C16 | H11 | 116.9° | 120.1° |
| N4 | C11 | C12 | H11 | 120.9° | 120.1° |
| N4 | C11 | C16 | C15 | 173.2° | 177.5° |
| N4 | C11 | C12 | C13 | 166.9° | 177.5° |
| C11 | N4 | C10 | H101 | 6.4° | 90.0° |
| C11 | N4 | C10 | H102 | 126.4° | 30.0° |
| C11 | N4 | C10 | H103 | 113.6° | 150.0° |
| N4 | C11 | C16 | H161 | 53.2° | 57.6° |
| N4 | C11 | C16 | H162 | 66.8° | 62.5° |
| N4 | C11 | C12 | H121 | 72.9° | 62.4° |
| N4 | C11 | C12 | H122 | 46.6° | 57.7° |
| C16 | C11 | C12 | H11 | 123.4° | 120.0° |
| C11 | C16 | C15 | H161 | 120.0° | 120.0° |
| C11 | C16 | C15 | H162 | 120.0° | 120.0° |
| C11 | C16 | C15 | N5 | 52.6° | 59.2° |
| C16 | C11 | C12 | C13 | 51.1° | 57.6° |
| C11 | C16 | H161 | H162 | 119.9° | 120.0° |
| C16 | C11 | C12 | H121 | 171.4° | 177.6° |
| C16 | C11 | C12 | H122 | 69.2° | 62.3° |
| C11 | C16 | C15 | H151 | 171.9° | 179.2° |
| C11 | C16 | C15 | H152 | 66.7° | 60.9° |
| C12 | C11 | C16 | C15 | 53.2° | 57.6° |
| C11 | C12 | C13 | N5 | 47.6° | 59.1° |
| C11 | C12 | C13 | H121 | 120.3° | 120.0° |
| C11 | C12 | C13 | H122 | 120.3° | 119.8° |
| C12 | C11 | C16 | H161 | 66.8° | 62.3° |
| C12 | C11 | C16 | H162 | 173.3° | 177.6° |
| C11 | C12 | H121 | H122 | 119.2° | 120.0° |
| C11 | C12 | C13 | H131 | 166.8° | 179.1° |
| C11 | C12 | C13 | H132 | 71.7° | 60.9° |
| C16 | C15 | N5 | H151 | 119.3° | 120.0° |
| C16 | C15 | N5 | H152 | 119.3° | 120.0° |
| C16 | C15 | N5 | C14 | 116.9° | 174.2° |
| C16 | C15 | N5 | C13 | 63.5° | 61.7° |
| C15 | C16 | C11 | H11 | 69.9° | 62.4° |
| C15 | C16 | H161 | H162 | 119.9° | 120.1° |
| C16 | C15 | H151 | H152 | 122.0° | 119.9° |
| C15 | N5 | C14 | C13 | 179.6° | 124.2° |
| C15 | N5 | C13 | C12 | 60.6° | 61.7° |
| N5 | C15 | C16 | H161 | 67.4° | 60.8° |
| N5 | C15 | C16 | H162 | 172.7° | 179.2° |
| N5 | C15 | H151 | H152 | 122.0° | 120.0° |
| C15 | N5 | C14 | H141 | 180.0° | 60.0° |
| C15 | N5 | C14 | H142 | 60.0° | 180.0° |
| C15 | N5 | C14 | H143 | 60.0° | 60.0° |
| C15 | N5 | C13 | H131 | 179.9° | 178.3° |
| C15 | N5 | C13 | H132 | 58.7° | 58.3° |
| C14 | N5 | C13 | C12 | 119.8° | 174.2° |
| C14 | N5 | C15 | H151 | 2.4° | 54.1° |
| C14 | N5 | C15 | H152 | 123.8° | 65.8° |
| N5 | C14 | H141 | H142 | 120.0° | 120.1° |
| N5 | C14 | H141 | H143 | 120.0° | 120.0° |
| N5 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | N5 | C13 | H131 | 0.6° | 54.2° |
| C14 | N5 | C13 | H132 | 120.9° | 65.8° |
| N5 | C13 | C12 | H131 | 119.3° | 120.0° |
| N5 | C13 | C12 | H132 | 119.3° | 120.0° |
| N5 | C13 | C12 | H121 | 167.9° | 179.1° |
| N5 | C13 | C12 | H122 | 72.7° | 60.7° |
| C13 | N5 | C15 | H151 | 177.2° | 178.2° |
| C13 | N5 | C15 | H152 | 55.8° | 58.3° |
| C13 | N5 | C14 | H141 | 0.4° | 64.2° |
| C13 | N5 | C14 | H142 | 120.4° | 55.8° |
| C13 | N5 | C14 | H143 | 119.6° | 175.8° |
| N5 | C13 | H131 | H132 | 122.0° | 120.0° |
| C13 | C12 | C11 | H11 | 72.3° | 62.4° |
| C13 | C12 | H121 | H122 | 119.1° | 120.1° |
| C12 | C13 | H131 | H132 | 122.1° | 119.9° |
| H21C | C2 | C1 | H11C | 172.6° | 180.0° |
| H21C | C2 | C1 | H12C | 49.5° | 59.9° |
| H22C | C2 | C1 | H11C | 67.0° | 60.0° |
| H22C | C2 | C1 | H12C | 169.9° | 180.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H8 | C8 | C7 | H7 | 1.0° | 0.0° |
| H101 | C10 | H102 | H103 | 119.9° | 119.9° |
| H11 | C11 | C16 | H161 | 170.0° | 177.7° |
| H11 | C11 | C16 | H162 | 50.1° | 57.6° |
| H11 | C11 | C12 | H121 | 48.0° | 57.7° |
| H11 | C11 | C12 | H122 | 167.5° | 177.8° |
| H161 | C16 | C15 | H151 | 51.9° | 59.2° |
| H161 | C16 | C15 | H152 | 173.3° | 179.2° |
| H162 | C16 | C15 | H151 | 68.0° | 60.8° |
| H162 | C16 | C15 | H152 | 53.3° | 59.1° |
| H121 | C12 | C13 | H131 | 72.9° | 60.8° |
| H121 | C12 | C13 | H132 | 48.6° | 59.1° |
| H122 | C12 | C13 | H131 | 46.6° | 59.3° |
| H122 | C12 | C13 | H132 | 168.0° | 179.3° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
