ZAM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C02 | sing | 1.51Å | 1.53Å | |
| C13 | N16 | sing | 1.46Å | 1.47Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C21 | N16 | sing | 1.35Å | 1.39Å | |
| C21 | O22 | doub | 1.21Å | 1.24Å | |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C27 | C04 | sing | 1.48Å | 1.47Å | |
| C27 | N28 | sing | 1.35Å | 1.42Å | |
| C27 | O29 | doub | 1.22Å | 1.23Å | |
| C30 | N28 | sing | 1.47Å | 1.45Å | |
| C30 | C37 | sing | 1.51Å | 1.49Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C33 | N28 | sing | 1.46Å | 1.45Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C33 | H333 | sing | 1.09Å | 1.11Å | |
| C01 | C02 | doub | 1.39Å | 1.43Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C01 | N10 | sing | 1.39Å | 1.42Å | |
| C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.10Å | |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.10Å | |
| C06 | H06 | sing | 1.08Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.02Å | |
| N10 | H102 | sing | 0.97Å | 1.02Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å | |
| C37 | C38 | doub | 1.34Å | 1.41Å | Aromatic |
| C37 | N41 | sing | 1.37Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.46Å | 1.43Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.10Å | |
| C39 | C40 | doub | 1.41Å | 1.40Å | Aromatic |
| C39 | C47 | sing | 1.40Å | 1.44Å | Aromatic |
| C40 | N41 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | C51 | sing | 1.39Å | 1.40Å | Aromatic |
| N41 | C43 | sing | 1.47Å | 1.47Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å | |
| C47 | C48 | doub | 1.37Å | 1.40Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.10Å | |
| C48 | C52 | sing | 1.39Å | 1.42Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.10Å | |
| C51 | C52 | doub | 1.38Å | 1.40Å | Aromatic |
| C51 | H51 | sing | 1.08Å | 1.10Å | |
| C52 | H52 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C13 | N16 | 116.7° | 109.5° |
| C02 | C13 | H131 | 109.6° | 109.5° |
| C02 | C13 | H132 | 109.6° | 109.4° |
| C13 | C02 | C01 | 120.2° | 120.0° |
| C13 | C02 | C03 | 120.4° | 120.0° |
| N16 | C13 | H131 | 109.6° | 109.5° |
| N16 | C13 | H132 | 109.6° | 109.4° |
| C13 | N16 | C21 | 119.9° | 120.0° |
| C13 | N16 | C17 | 116.7° | 120.0° |
| H131 | C13 | H132 | 100.6° | 109.5° |
| N16 | C21 | O22 | 122.2° | 120.0° |
| N16 | C21 | C23 | 118.2° | 120.0° |
| C21 | N16 | C17 | 123.4° | 120.0° |
| O22 | C21 | C23 | 119.6° | 120.0° |
| C21 | C23 | H231 | 118.2° | 109.5° |
| C21 | C23 | H232 | 109.1° | 109.5° |
| C21 | C23 | H233 | 109.0° | 109.4° |
| C04 | C27 | N28 | 122.4° | 120.0° |
| C04 | C27 | O29 | 114.2° | 120.0° |
| C27 | C04 | C03 | 119.7° | 120.1° |
| C27 | C04 | C05 | 120.1° | 120.0° |
| N28 | C27 | O29 | 123.4° | 120.0° |
| C27 | N28 | C30 | 123.4° | 119.9° |
| C27 | N28 | C33 | 120.3° | 120.1° |
| N28 | C30 | C37 | 108.7° | 109.5° |
| N28 | C30 | H301 | 112.4° | 109.5° |
| N28 | C30 | H302 | 112.4° | 109.5° |
| C30 | N28 | C33 | 114.4° | 120.0° |
| C37 | C30 | H301 | 112.5° | 109.5° |
| C37 | C30 | H302 | 112.5° | 109.5° |
| C30 | C37 | C38 | 125.6° | 125.0° |
| C30 | C37 | N41 | 122.6° | 125.1° |
| H301 | C30 | H302 | 98.0° | 109.5° |
| N28 | C33 | H331 | 120.4° | 109.4° |
| N28 | C33 | H332 | 108.3° | 109.5° |
| N28 | C33 | H333 | 108.3° | 109.5° |
| H331 | C33 | H332 | 108.3° | 109.5° |
| H331 | C33 | H333 | 108.3° | 109.5° |
| H332 | C33 | H333 | 101.6° | 109.5° |
| C02 | C01 | C06 | 119.0° | 120.1° |
| C02 | C01 | N10 | 124.4° | 119.9° |
| C01 | C02 | C03 | 119.3° | 120.1° |
| C06 | C01 | N10 | 116.4° | 119.9° |
| C01 | C06 | C05 | 120.5° | 120.1° |
| C01 | C06 | H06 | 120.8° | 120.0° |
| C01 | N10 | H101 | 124.4° | 120.0° |
| C01 | N10 | H102 | 106.9° | 120.0° |
| C02 | C03 | C04 | 120.2° | 119.9° |
| C02 | C03 | H03 | 120.6° | 120.1° |
| C04 | C03 | H03 | 119.3° | 120.0° |
| C03 | C04 | C05 | 120.2° | 119.9° |
| C04 | C05 | C06 | 120.9° | 119.9° |
| C04 | C05 | H05 | 119.9° | 120.1° |
| C06 | C05 | H05 | 119.3° | 120.0° |
| C05 | C06 | H06 | 118.6° | 120.0° |
| H101 | N10 | H102 | 107.0° | 119.9° |
| N16 | C17 | H171 | 116.7° | 109.5° |
| N16 | C17 | H172 | 109.6° | 109.4° |
| N16 | C17 | H173 | 109.6° | 109.4° |
| H171 | C17 | H172 | 109.6° | 109.5° |
| H171 | C17 | H173 | 109.6° | 109.5° |
| H172 | C17 | H173 | 100.6° | 109.6° |
| H231 | C23 | H232 | 109.0° | 109.5° |
| H231 | C23 | H233 | 109.1° | 109.5° |
| H232 | C23 | H233 | 101.0° | 109.5° |
| C38 | C37 | N41 | 111.7° | 109.9° |
| C37 | C38 | C39 | 104.0° | 107.0° |
| C37 | C38 | H38 | 127.7° | 126.5° |
| C37 | N41 | C40 | 106.4° | 109.9° |
| C37 | N41 | C43 | 126.9° | 125.0° |
| C39 | C38 | H38 | 128.3° | 126.5° |
| C38 | C39 | C40 | 109.3° | 106.0° |
| C38 | C39 | C47 | 135.7° | 134.0° |
| C40 | C39 | C47 | 115.0° | 119.9° |
| C39 | C40 | N41 | 108.5° | 107.2° |
| C39 | C40 | C51 | 125.8° | 119.4° |
| C39 | C47 | C48 | 121.0° | 119.8° |
| C39 | C47 | H47 | 120.9° | 120.1° |
| N41 | C40 | C51 | 125.7° | 133.5° |
| C40 | N41 | C43 | 126.7° | 125.1° |
| C40 | C51 | C52 | 117.4° | 119.7° |
| C40 | C51 | H51 | 121.1° | 120.2° |
| N41 | C43 | H431 | 126.9° | 109.5° |
| N41 | C43 | H432 | 106.1° | 109.5° |
| N41 | C43 | H433 | 106.1° | 109.5° |
| H431 | C43 | H432 | 106.0° | 109.4° |
| H431 | C43 | H433 | 106.1° | 109.5° |
| H432 | C43 | H433 | 103.4° | 109.5° |
| C48 | C47 | H47 | 118.1° | 120.1° |
| C47 | C48 | C52 | 120.4° | 120.5° |
| C47 | C48 | H48 | 119.3° | 119.7° |
| C52 | C48 | H48 | 120.3° | 119.8° |
| C48 | C52 | C51 | 120.4° | 120.7° |
| C48 | C52 | H52 | 120.3° | 119.7° |
| C52 | C51 | H51 | 121.6° | 120.1° |
| C51 | C52 | H52 | 119.3° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C13 | N16 | H131 | 125.3° | 120.0° |
| C02 | C13 | N16 | H132 | 125.3° | 120.0° |
| C02 | C13 | H131 | H132 | 115.3° | 120.0° |
| C02 | C13 | N16 | C21 | 121.2° | 90.0° |
| C13 | C02 | C01 | C03 | 177.0° | 179.8° |
| C13 | C02 | C01 | C06 | 176.4° | 179.8° |
| C13 | C02 | C01 | N10 | 1.4° | 0.2° |
| C13 | C02 | C03 | C04 | 176.3° | 180.0° |
| C13 | C02 | C03 | H03 | 3.6° | 0.0° |
| C02 | C13 | N16 | C17 | 57.7° | 90.0° |
| N16 | C13 | H131 | H132 | 115.4° | 120.0° |
| C13 | N16 | C21 | C17 | 178.9° | 180.0° |
| C13 | N16 | C21 | O22 | 10.4° | 0.1° |
| C13 | N16 | C21 | C23 | 169.0° | 180.0° |
| N16 | C13 | C02 | C01 | 94.5° | 179.8° |
| N16 | C13 | C02 | C03 | 88.5° | 0.0° |
| C13 | N16 | C17 | H171 | 180.0° | 180.0° |
| C13 | N16 | C17 | H172 | 54.8° | 60.0° |
| C13 | N16 | C17 | H173 | 54.7° | 60.0° |
| H131 | C13 | N16 | C21 | 4.0° | 30.0° |
| H131 | C13 | C02 | C01 | 30.8° | 59.7° |
| H131 | C13 | C02 | C03 | 146.2° | 120.0° |
| H131 | C13 | N16 | C17 | 177.0° | 150.0° |
| H132 | C13 | N16 | C21 | 113.5° | 150.0° |
| H132 | C13 | C02 | C01 | 140.2° | 60.3° |
| H132 | C13 | C02 | C03 | 36.7° | 120.0° |
| H132 | C13 | N16 | C17 | 67.5° | 29.9° |
| N16 | C21 | O22 | C23 | 179.5° | 179.9° |
| C21 | N16 | C17 | H171 | 1.1° | 0.0° |
| C21 | N16 | C17 | H172 | 126.3° | 120.0° |
| C21 | N16 | C17 | H173 | 124.2° | 119.9° |
| N16 | C21 | C23 | H231 | 180.0° | 180.0° |
| N16 | C21 | C23 | H232 | 54.7° | 60.0° |
| N16 | C21 | C23 | H233 | 54.7° | 60.1° |
| O22 | C21 | N16 | C17 | 170.7° | 180.0° |
| O22 | C21 | C23 | H231 | 0.6° | 0.0° |
| O22 | C21 | C23 | H232 | 125.8° | 120.0° |
| O22 | C21 | C23 | H233 | 124.8° | 120.0° |
| C23 | C21 | N16 | C17 | 9.9° | 0.0° |
| C21 | C23 | H231 | H232 | 125.3° | 120.0° |
| C21 | C23 | H231 | H233 | 125.3° | 120.0° |
| C21 | C23 | H232 | H233 | 114.8° | 120.0° |
| C04 | C27 | N28 | O29 | 177.5° | 179.9° |
| C04 | C27 | N28 | C30 | 30.6° | 142.2° |
| C04 | C27 | N28 | C33 | 166.0° | 37.8° |
| C27 | C04 | C03 | C02 | 176.9° | 180.0° |
| C27 | C04 | C03 | C05 | 177.3° | 179.9° |
| C27 | C04 | C03 | H03 | 3.0° | 0.0° |
| C27 | C04 | C05 | C06 | 177.3° | 180.0° |
| C27 | C04 | C05 | H05 | 2.7° | 0.1° |
| C27 | N28 | C30 | C33 | 164.3° | 180.0° |
| C27 | N28 | C30 | C37 | 85.4° | 89.7° |
| C27 | N28 | C30 | H301 | 149.4° | 150.3° |
| C27 | N28 | C30 | H302 | 39.9° | 30.3° |
| C27 | N28 | C33 | H331 | 180.0° | 0.6° |
| C27 | N28 | C33 | H332 | 54.7° | 119.5° |
| C27 | N28 | C33 | H333 | 54.7° | 120.5° |
| N28 | C27 | C04 | C03 | 151.5° | 170.7° |
| N28 | C27 | C04 | C05 | 31.3° | 9.2° |
| O29 | C27 | N28 | C30 | 151.9° | 37.9° |
| O29 | C27 | N28 | C33 | 11.5° | 142.1° |
| O29 | C27 | C04 | C03 | 30.8° | 9.2° |
| O29 | C27 | C04 | C05 | 146.4° | 170.9° |
| N28 | C30 | C37 | H301 | 125.2° | 120.0° |
| N28 | C30 | C37 | H302 | 125.2° | 120.0° |
| N28 | C30 | H301 | H302 | 118.4° | 120.0° |
| C30 | N28 | C33 | H331 | 15.2° | 179.4° |
| C30 | N28 | C33 | H332 | 110.1° | 60.5° |
| C30 | N28 | C33 | H333 | 140.5° | 59.5° |
| N28 | C30 | C37 | C38 | 82.4° | 93.0° |
| N28 | C30 | C37 | N41 | 95.6° | 87.3° |
| C37 | C30 | H301 | H302 | 118.5° | 120.0° |
| C37 | C30 | N28 | C33 | 78.9° | 90.3° |
| C30 | C37 | C38 | N41 | 178.2° | 179.7° |
| C30 | C37 | C38 | C39 | 179.9° | 180.0° |
| C30 | C37 | C38 | H38 | 0.0° | 0.0° |
| C30 | C37 | N41 | C40 | 179.8° | 179.8° |
| C30 | C37 | N41 | C43 | 0.3° | 0.0° |
| H301 | C30 | N28 | C33 | 46.3° | 29.7° |
| H301 | C30 | C37 | C38 | 152.3° | 26.9° |
| H301 | C30 | C37 | N41 | 29.6° | 152.8° |
| H302 | C30 | N28 | C33 | 155.8° | 149.7° |
| H302 | C30 | C37 | C38 | 42.8° | 146.9° |
| H302 | C30 | C37 | N41 | 139.2° | 32.8° |
| N28 | C33 | H331 | H332 | 125.3° | 120.0° |
| N28 | C33 | H331 | H333 | 125.4° | 120.0° |
| N28 | C33 | H332 | H333 | 114.0° | 120.0° |
| H331 | C33 | H332 | H333 | 113.9° | 120.0° |
| C02 | C01 | C06 | N10 | 175.5° | 179.6° |
| C01 | C02 | C03 | C04 | 0.6° | 0.2° |
| C01 | C02 | C03 | H03 | 179.4° | 179.8° |
| C02 | C01 | C06 | C05 | 0.2° | 0.4° |
| C02 | C01 | C06 | H06 | 179.8° | 179.7° |
| C02 | C01 | N10 | H101 | 180.0° | 179.6° |
| C02 | C01 | N10 | H102 | 54.7° | 0.4° |
| C06 | C01 | C02 | C03 | 0.6° | 0.4° |
| C01 | C06 | C05 | C04 | 0.1° | 0.2° |
| C01 | C06 | C05 | H06 | 180.0° | 179.8° |
| C01 | C06 | C05 | H05 | 179.9° | 179.9° |
| C06 | C01 | N10 | H101 | 4.8° | 0.0° |
| C06 | C01 | N10 | H102 | 130.1° | 180.0° |
| N10 | C01 | C02 | C03 | 175.6° | 180.0° |
| N10 | C01 | C06 | C05 | 175.7° | 180.0° |
| N10 | C01 | C06 | H06 | 4.3° | 0.1° |
| C01 | N10 | H101 | H102 | 125.3° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | H05 | 180.0° | 179.9° |
| H03 | C03 | C04 | C05 | 179.7° | 179.9° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| H05 | C05 | C06 | H06 | 0.1° | 0.0° |
| N16 | C17 | H171 | H172 | 125.2° | 120.0° |
| N16 | C17 | H171 | H173 | 125.3° | 119.9° |
| N16 | C17 | H172 | H173 | 115.4° | 120.0° |
| H171 | C17 | H172 | H173 | 115.4° | 120.1° |
| H231 | C23 | H232 | H233 | 114.8° | 120.0° |
| C37 | C38 | C39 | H38 | 179.9° | 180.0° |
| C37 | C38 | C39 | C40 | 0.8° | 0.0° |
| C37 | C38 | C39 | C47 | 177.8° | 180.0° |
| C38 | C37 | N41 | C40 | 1.9° | 0.4° |
| C38 | C37 | N41 | C43 | 178.6° | 179.7° |
| N41 | C37 | C38 | C39 | 1.7° | 0.3° |
| N41 | C37 | C38 | H38 | 178.2° | 179.8° |
| C37 | N41 | C40 | C39 | 1.4° | 0.4° |
| C37 | N41 | C40 | C43 | 179.5° | 179.9° |
| C37 | N41 | C40 | C51 | 178.4° | 179.9° |
| C37 | N41 | C43 | H431 | 180.0° | 84.7° |
| C37 | N41 | C43 | H432 | 54.8° | 35.3° |
| C37 | N41 | C43 | H433 | 54.7° | 155.3° |
| C38 | C39 | C40 | C47 | 178.9° | 180.0° |
| C38 | C39 | C40 | N41 | 0.3° | 0.3° |
| C38 | C39 | C40 | C51 | 179.4° | 180.0° |
| C38 | C39 | C47 | C48 | 178.3° | 180.0° |
| C38 | C39 | C47 | H47 | 1.7° | 0.0° |
| H38 | C38 | C39 | C40 | 179.1° | 180.0° |
| H38 | C38 | C39 | C47 | 2.3° | 0.0° |
| C39 | C40 | N41 | C51 | 179.7° | 179.6° |
| C39 | C40 | N41 | C43 | 179.2° | 179.7° |
| C40 | C39 | C47 | C48 | 0.2° | 0.0° |
| C40 | C39 | C47 | H47 | 179.8° | 180.0° |
| C39 | C40 | C51 | C52 | 0.6° | 0.0° |
| C39 | C40 | C51 | H51 | 179.3° | 180.0° |
| C47 | C39 | C40 | N41 | 179.2° | 179.7° |
| C47 | C39 | C40 | C51 | 0.5° | 0.0° |
| C39 | C47 | C48 | H47 | 180.0° | 180.0° |
| C39 | C47 | C48 | C52 | 0.7° | 0.0° |
| C39 | C47 | C48 | H48 | 179.4° | 180.0° |
| C40 | N41 | C43 | H431 | 0.7° | 95.5° |
| C40 | N41 | C43 | H432 | 125.9° | 144.5° |
| C40 | N41 | C43 | H433 | 124.6° | 24.5° |
| N41 | C40 | C51 | C52 | 179.0° | 179.6° |
| N41 | C40 | C51 | H51 | 1.1° | 0.4° |
| C51 | C40 | N41 | C43 | 1.1° | 0.1° |
| C40 | C51 | C52 | C48 | 0.1° | 0.0° |
| C40 | C51 | C52 | H51 | 179.9° | 180.0° |
| C40 | C51 | C52 | H52 | 179.9° | 179.9° |
| N41 | C43 | H431 | H432 | 125.2° | 120.0° |
| N41 | C43 | H431 | H433 | 125.3° | 120.0° |
| N41 | C43 | H432 | H433 | 111.4° | 120.0° |
| H431 | C43 | H432 | H433 | 111.4° | 120.0° |
| C47 | C48 | C52 | H48 | 179.9° | 180.0° |
| C47 | C48 | C52 | C51 | 0.5° | 0.0° |
| C47 | C48 | C52 | H52 | 179.5° | 180.0° |
| H47 | C47 | C48 | C52 | 179.3° | 180.0° |
| H47 | C47 | C48 | H48 | 0.6° | 0.0° |
| C48 | C52 | C51 | H52 | 180.0° | 179.9° |
| C48 | C52 | C51 | H51 | 179.8° | 180.0° |
| H48 | C48 | C52 | C51 | 179.6° | 180.0° |
| H48 | C48 | C52 | H52 | 0.5° | 0.0° |
| H51 | C51 | C52 | H52 | 0.2° | 0.1° |
