3KS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C2 | doub | 1.21Å | 1.23Å | |
| N2 | C13 | sing | 1.47Å | 1.43Å | |
| O8 | C15 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.35Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| O3 | C9 | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | N3 | sing | 1.35Å | 1.44Å | |
| N | C3 | sing | 1.47Å | 1.42Å | |
| N1 | C8 | sing | 1.46Å | 1.45Å | |
| N1 | C7 | sing | 1.35Å | 1.44Å | |
| C1 | N3 | sing | 1.46Å | 1.43Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | O2 | sing | 1.34Å | 1.25Å | |
| C14 | O5 | doub | 1.21Å | 1.24Å | |
| C14 | O4 | sing | 1.34Å | 1.26Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | O6 | doub | 1.21Å | 1.21Å | |
| O1 | C4 | doub | 1.21Å | 1.26Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | O | sing | 1.34Å | 1.27Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | 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 | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C2 | N | 118.5° | 120.0° |
| O7 | C2 | C1 | 119.2° | 120.0° |
| N2 | C13 | C12 | 115.0° | 109.5° |
| N2 | C13 | C14 | 109.6° | 109.5° |
| N2 | C13 | H131 | 108.8° | 109.4° |
| C13 | N2 | H22 | 109.5° | 111.0° |
| C13 | N2 | H21 | 109.5° | 111.0° |
| O8 | C15 | C16 | 119.6° | 120.0° |
| O8 | C15 | N3 | 122.2° | 120.0° |
| C12 | C13 | C14 | 107.8° | 109.5° |
| C13 | C12 | C11 | 115.2° | 109.5° |
| C13 | C12 | H121 | 108.0° | 109.5° |
| C13 | C12 | H122 | 108.0° | 109.5° |
| C12 | C13 | H131 | 107.7° | 109.5° |
| C13 | C14 | O5 | 120.4° | 120.0° |
| C13 | C14 | O4 | 117.7° | 120.0° |
| C14 | C13 | H131 | 107.7° | 109.5° |
| C12 | C11 | C10 | 111.9° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C11 | C12 | H121 | 108.0° | 109.5° |
| C11 | C12 | H122 | 108.1° | 109.5° |
| N | C2 | C1 | 122.2° | 120.0° |
| C2 | N | C3 | 122.4° | 120.0° |
| C2 | N | HN1 | 118.8° | 120.1° |
| C2 | C1 | C | 109.1° | 109.5° |
| C2 | C1 | N3 | 112.6° | 109.4° |
| C2 | C1 | H11 | 107.7° | 109.5° |
| O3 | C9 | C8 | 118.0° | 120.0° |
| O3 | C9 | O2 | 118.2° | 120.0° |
| C | C1 | N3 | 109.9° | 109.5° |
| C | C1 | H11 | 108.3° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C11 | C10 | C8 | 114.5° | 109.5° |
| C11 | C10 | H101 | 108.2° | 109.5° |
| C11 | C10 | H102 | 108.2° | 109.5° |
| C10 | C11 | H111 | 108.8° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.5° |
| C10 | C8 | N1 | 108.3° | 109.5° |
| C10 | C8 | C9 | 111.6° | 109.5° |
| C10 | C8 | H81 | 109.4° | 109.5° |
| C8 | C10 | H101 | 108.2° | 109.5° |
| C8 | C10 | H102 | 108.2° | 109.5° |
| C16 | C15 | N3 | 118.1° | 120.0° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.4° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | N3 | C1 | 123.2° | 120.0° |
| C15 | N3 | H31 | 118.4° | 120.0° |
| N | C3 | C5 | 104.2° | 109.4° |
| N | C3 | C4 | 115.5° | 109.5° |
| C3 | N | HN1 | 118.8° | 120.0° |
| N | C3 | H32 | 110.7° | 109.4° |
| C8 | N1 | C7 | 119.4° | 120.0° |
| N1 | C8 | C9 | 107.0° | 109.5° |
| C8 | N1 | H12 | 120.3° | 120.0° |
| N1 | C8 | H81 | 110.5° | 109.5° |
| N1 | C7 | C6 | 122.0° | 120.0° |
| N1 | C7 | O6 | 119.9° | 119.9° |
| C7 | N1 | H12 | 120.3° | 120.0° |
| C1 | N3 | H31 | 118.4° | 120.0° |
| N3 | C1 | H11 | 109.2° | 109.5° |
| C8 | C9 | O2 | 123.8° | 120.0° |
| C9 | C8 | H81 | 110.0° | 109.5° |
| C9 | O2 | H2 | 109.5° | 117.0° |
| O5 | C14 | O4 | 121.8° | 120.0° |
| C14 | O4 | H4 | 109.5° | 117.1° |
| C7 | C6 | C5 | 109.1° | 109.5° |
| C6 | C7 | O6 | 118.2° | 120.0° |
| C7 | C6 | H62 | 109.6° | 109.5° |
| C7 | C6 | H61 | 109.6° | 109.5° |
| C6 | C5 | C3 | 114.2° | 109.5° |
| C6 | C5 | H51 | 108.3° | 109.5° |
| C6 | C5 | H52 | 108.3° | 109.5° |
| C5 | C6 | H62 | 109.6° | 109.4° |
| C5 | C6 | H61 | 109.6° | 109.5° |
| O1 | C4 | C3 | 121.6° | 120.0° |
| O1 | C4 | O | 117.8° | 120.0° |
| C5 | C3 | C4 | 107.5° | 109.5° |
| C5 | C3 | H32 | 109.5° | 109.4° |
| C3 | C5 | H51 | 108.3° | 109.5° |
| C3 | C5 | H52 | 108.3° | 109.5° |
| C3 | C4 | O | 120.5° | 120.0° |
| C4 | C3 | H32 | 109.3° | 109.5° |
| C4 | O | H1 | 109.5° | 117.0° |
| H163 | C16 | H162 | 109.5° | 109.5° |
| H163 | C16 | H161 | 109.4° | 109.5° |
| H162 | C16 | H161 | 109.4° | 109.4° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.4° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.4° |
| H62 | C6 | H61 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H22 | N2 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C2 | N | C1 | 178.2° | 180.0° |
| O7 | C2 | C1 | C | 20.2° | 120.0° |
| O7 | C2 | N | C3 | 178.8° | 0.1° |
| O7 | C2 | C1 | N3 | 102.1° | 0.0° |
| O7 | C2 | C1 | H11 | 137.5° | 120.0° |
| O7 | C2 | N | HN1 | 1.2° | 180.0° |
| N2 | C13 | C12 | C14 | 122.5° | 120.0° |
| N2 | C13 | C12 | H131 | 121.5° | 120.0° |
| N2 | C13 | C14 | H131 | 118.2° | 120.0° |
| N2 | C13 | C12 | C11 | 69.6° | 65.0° |
| N2 | C13 | C14 | O5 | 1.2° | 20.1° |
| N2 | C13 | C14 | O4 | 179.4° | 160.0° |
| N2 | C13 | C12 | H121 | 51.2° | 55.0° |
| N2 | C13 | C12 | H122 | 169.5° | 175.0° |
| C13 | N2 | H22 | H21 | 120.0° | 123.9° |
| O8 | C15 | C16 | N3 | 179.8° | 179.7° |
| O8 | C15 | N3 | C1 | 0.7° | 0.2° |
| O8 | C15 | C16 | H163 | 0.0° | 90.3° |
| O8 | C15 | C16 | H162 | 120.0° | 149.7° |
| O8 | C15 | C16 | H161 | 120.0° | 29.8° |
| O8 | C15 | N3 | H31 | 179.3° | 179.7° |
| C12 | C13 | C14 | H131 | 116.0° | 120.0° |
| C13 | C12 | C11 | H121 | 120.8° | 120.0° |
| C13 | C12 | C11 | H122 | 120.8° | 120.0° |
| C13 | C12 | C11 | C10 | 172.9° | NaN° |
| C12 | C13 | C14 | O5 | 127.0° | 99.9° |
| C12 | C13 | C14 | O4 | 54.8° | 80.0° |
| C13 | C12 | C11 | H111 | 66.8° | 60.0° |
| C13 | C12 | C11 | H112 | 52.5° | 60.0° |
| C13 | C12 | H121 | H122 | 117.4° | 120.0° |
| C12 | C13 | N2 | H22 | 180.0° | 176.0° |
| C12 | C13 | N2 | H21 | 60.0° | 60.0° |
| C14 | C13 | C12 | C11 | 52.9° | 175.0° |
| C13 | C14 | O5 | O4 | 178.1° | 180.0° |
| C14 | C13 | C12 | H121 | 173.8° | 65.0° |
| C14 | C13 | C12 | H122 | 67.9° | 55.0° |
| C14 | C13 | N2 | H22 | 58.5° | 63.9° |
| C14 | C13 | N2 | H21 | 178.5° | 60.0° |
| C13 | C14 | O4 | H4 | 178.2° | 180.0° |
| C12 | C11 | C10 | H111 | 120.4° | 120.0° |
| C12 | C11 | C10 | H112 | 120.4° | 120.0° |
| C12 | C11 | C10 | C8 | 170.2° | 180.0° |
| C12 | C11 | C10 | H101 | 69.1° | 60.0° |
| C12 | C11 | C10 | H102 | 49.4° | 60.0° |
| C12 | C11 | H111 | H112 | 118.9° | 120.0° |
| C11 | C12 | H121 | H122 | 117.4° | 120.0° |
| C11 | C12 | C13 | H131 | 168.9° | 55.0° |
| N | C2 | C1 | C | 158.0° | 60.0° |
| C2 | N | C3 | HN1 | 180.0° | 179.9° |
| N | C2 | C1 | N3 | 79.6° | 179.9° |
| C2 | N | C3 | C5 | 96.9° | 155.0° |
| C2 | N | C3 | C4 | 145.4° | 85.0° |
| N | C2 | C1 | H11 | 40.7° | 60.1° |
| C2 | N | C3 | H32 | 20.6° | 35.1° |
| C2 | C1 | C | N3 | 124.0° | 119.9° |
| C2 | C1 | C | H11 | 116.9° | 120.0° |
| C2 | C1 | N3 | C15 | 53.6° | 155.0° |
| C1 | C2 | N | C3 | 3.0° | 180.0° |
| C2 | C1 | N3 | H11 | 119.5° | 120.0° |
| C2 | C1 | N3 | H31 | 126.4° | 24.9° |
| C2 | C1 | C | HC1 | 180.0° | 180.0° |
| C2 | C1 | C | HC2 | 60.0° | 60.0° |
| C2 | C1 | C | HC3 | 60.0° | 60.1° |
| C1 | C2 | N | HN1 | 177.0° | 0.1° |
| O3 | C9 | C8 | C10 | 88.3° | 120.0° |
| O3 | C9 | C8 | N1 | 30.0° | 0.1° |
| O3 | C9 | C8 | O2 | 178.1° | 180.0° |
| O3 | C9 | C8 | H81 | 150.0° | 120.0° |
| O3 | C9 | O2 | H2 | 0.0° | 0.0° |
| C | C1 | N3 | C15 | 68.3° | 85.1° |
| C | C1 | N3 | H11 | 118.6° | 120.0° |
| C | C1 | N3 | H31 | 111.7° | 95.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.1° |
| C11 | C10 | C8 | H101 | 120.7° | 120.0° |
| C11 | C10 | C8 | H102 | 120.8° | 120.0° |
| C11 | C10 | C8 | N1 | 168.7° | 65.0° |
| C11 | C10 | C8 | C9 | 51.2° | 175.0° |
| C11 | C10 | C8 | H81 | 70.8° | 55.0° |
| C11 | C10 | H101 | H102 | 117.7° | 120.0° |
| C10 | C11 | H111 | H112 | 118.9° | 120.0° |
| C10 | C11 | C12 | H121 | 52.0° | 60.0° |
| C10 | C11 | C12 | H122 | 66.3° | 60.0° |
| C10 | C8 | N1 | C9 | 120.4° | 120.0° |
| C10 | C8 | N1 | H81 | 119.9° | 120.0° |
| C10 | C8 | N1 | C7 | 177.5° | 155.0° |
| C10 | C8 | C9 | H81 | 121.6° | 120.0° |
| C10 | C8 | C9 | O2 | 93.6° | 60.0° |
| C10 | C8 | N1 | H12 | 2.5° | 24.9° |
| C8 | C10 | H101 | H102 | 117.7° | 120.0° |
| C8 | C10 | C11 | H111 | 49.8° | 60.0° |
| C8 | C10 | C11 | H112 | 69.5° | 60.0° |
| C16 | C15 | N3 | C1 | 179.5° | 180.0° |
| C15 | C16 | H163 | H162 | 120.0° | 120.0° |
| C15 | C16 | H163 | H161 | 120.0° | 120.1° |
| C15 | C16 | H162 | H161 | 120.0° | 120.0° |
| C16 | C15 | N3 | H31 | 0.5° | 0.1° |
| C15 | N3 | C1 | H31 | 180.0° | 179.9° |
| N3 | C15 | C16 | H163 | 179.7° | 89.9° |
| N3 | C15 | C16 | H162 | 60.2° | 30.0° |
| N3 | C15 | C16 | H161 | 59.8° | 150.0° |
| C15 | N3 | C1 | H11 | 173.1° | 35.0° |
| N | C3 | C5 | C6 | 43.5° | 65.0° |
| N | C3 | C4 | O1 | 36.8° | 0.0° |
| N | C3 | C5 | C4 | 123.0° | 120.0° |
| N | C3 | C5 | H32 | 118.4° | 119.9° |
| N | C3 | C4 | H32 | 125.5° | 120.0° |
| N | C3 | C4 | O | 145.4° | 180.0° |
| N | C3 | C5 | H51 | 164.2° | 175.0° |
| N | C3 | C5 | H52 | 77.2° | 55.1° |
| C8 | N1 | C7 | H12 | 180.0° | 179.9° |
| N1 | C8 | C9 | H81 | 120.0° | 120.0° |
| N1 | C8 | C9 | O2 | 148.1° | 180.0° |
| C8 | N1 | C7 | C6 | 178.9° | 180.0° |
| C8 | N1 | C7 | O6 | 1.8° | 0.0° |
| N1 | C8 | C10 | H101 | 47.9° | 55.0° |
| N1 | C8 | C10 | H102 | 70.6° | 175.0° |
| C7 | N1 | C8 | C9 | 62.1° | 85.0° |
| N1 | C7 | C6 | O6 | 179.4° | 180.0° |
| N1 | C7 | C6 | C5 | 169.8° | 180.0° |
| N1 | C7 | C6 | H62 | 70.3° | 60.0° |
| N1 | C7 | C6 | H61 | 49.8° | 60.0° |
| C7 | N1 | C8 | H81 | 57.6° | 35.0° |
| N3 | C1 | C | HC1 | 56.0° | 60.0° |
| N3 | C1 | C | HC2 | 64.0° | 59.9° |
| N3 | C1 | C | HC3 | 176.1° | 180.0° |
| C9 | C8 | N1 | H12 | 117.9° | 95.0° |
| C8 | C9 | O2 | H2 | 178.1° | 179.9° |
| C9 | C8 | C10 | H101 | 69.6° | 65.0° |
| C9 | C8 | C10 | H102 | 171.9° | 55.0° |
| O2 | C9 | C8 | H81 | 28.1° | 60.0° |
| O5 | C14 | C13 | H131 | 117.0° | 140.0° |
| O5 | C14 | O4 | H4 | 0.0° | 0.0° |
| O4 | C14 | C13 | H131 | 61.1° | 40.0° |
| C7 | C6 | C5 | H62 | 119.9° | 120.0° |
| C7 | C6 | C5 | H61 | 119.9° | 120.0° |
| C7 | C6 | C5 | C3 | 175.6° | 180.0° |
| C7 | C6 | C5 | H51 | 54.9° | 59.9° |
| C7 | C6 | C5 | H52 | 63.8° | 60.0° |
| C7 | C6 | H62 | H61 | 120.1° | 120.0° |
| C6 | C7 | N1 | H12 | 1.1° | 0.1° |
| C5 | C6 | C7 | O6 | 9.6° | 0.0° |
| C6 | C5 | C3 | H51 | 120.7° | 120.0° |
| C6 | C5 | C3 | H52 | 120.7° | 120.0° |
| C6 | C5 | C3 | C4 | 79.5° | 175.0° |
| C6 | C5 | C3 | H32 | 161.9° | 55.0° |
| C6 | C5 | H51 | H52 | 117.8° | 120.0° |
| C5 | C6 | H62 | H61 | 120.2° | 120.1° |
| O6 | C7 | C6 | H62 | 110.4° | 120.0° |
| O6 | C7 | C6 | H61 | 129.5° | 120.0° |
| O6 | C7 | N1 | H12 | 178.2° | 180.0° |
| O1 | C4 | C3 | C5 | 78.9° | 120.0° |
| O1 | C4 | C3 | O | 177.8° | 180.0° |
| O1 | C4 | C3 | H32 | 162.4° | 120.0° |
| O1 | C4 | O | H1 | 0.0° | 0.1° |
| C5 | C3 | C4 | H32 | 118.7° | 120.0° |
| C5 | C3 | C4 | O | 98.9° | 60.0° |
| C5 | C3 | N | HN1 | 83.0° | 25.1° |
| C3 | C5 | H51 | H52 | 117.9° | 120.0° |
| C3 | C5 | C6 | H62 | 64.5° | 60.0° |
| C3 | C5 | C6 | H61 | 55.6° | 60.0° |
| C4 | C3 | N | HN1 | 34.6° | 94.9° |
| C3 | C4 | O | H1 | 177.9° | 179.9° |
| C4 | C3 | C5 | H51 | 41.2° | 55.0° |
| C4 | C3 | C5 | H52 | 159.8° | 65.0° |
| O | C4 | C3 | H32 | 19.9° | 60.0° |
| H163 | C16 | H162 | H161 | 120.0° | 120.0° |
| H31 | N3 | C1 | H11 | 6.9° | 144.9° |
| H11 | C1 | C | HC1 | 63.1° | 60.0° |
| H11 | C1 | C | HC2 | 176.8° | 179.9° |
| H11 | C1 | C | HC3 | 56.9° | 60.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 119.9° |
| HN1 | N | C3 | H32 | 159.4° | 145.0° |
| H32 | C3 | C5 | H51 | 77.4° | 65.1° |
| H32 | C3 | C5 | H52 | 41.2° | 175.0° |
| H51 | C5 | C6 | H62 | 174.8° | 60.0° |
| H51 | C5 | C6 | H61 | 65.1° | 180.0° |
| H52 | C5 | C6 | H62 | 56.2° | 180.0° |
| H52 | C5 | C6 | H61 | 176.3° | 60.0° |
| H12 | N1 | C8 | H81 | 122.4° | 144.9° |
| H81 | C8 | C10 | H101 | 168.5° | 175.0° |
| H81 | C8 | C10 | H102 | 50.0° | 65.0° |
| H101 | C10 | C11 | H111 | 170.5° | 180.0° |
| H101 | C10 | C11 | H112 | 51.2° | 60.0° |
| H102 | C10 | C11 | H111 | 71.0° | 60.0° |
| H102 | C10 | C11 | H112 | 169.8° | 180.0° |
| H111 | C11 | C12 | H121 | 172.4° | NaN° |
| H111 | C11 | C12 | H122 | 54.1° | 60.0° |
| H112 | C11 | C12 | H121 | 68.3° | 60.0° |
| H112 | C11 | C12 | H122 | 173.4° | NaN° |
| H121 | C12 | C13 | H131 | 70.3° | 175.0° |
| H122 | C12 | C13 | H131 | 48.1° | 65.0° |
| H131 | C13 | N2 | H22 | 59.1° | 56.1° |
| H131 | C13 | N2 | H21 | 60.9° | 180.0° |
