GIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O14 | doub | 1.24Å | 1.25Å | |
| C12 | C01 | sing | 1.46Å | 1.50Å | |
| C12 | N13 | sing | 1.40Å | 1.34Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | N13 | sing | 1.42Å | 1.39Å | |
| C16 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.49Å | 1.52Å | |
| C19 | C20 | doub | 1.39Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C24 | C30 | sing | 1.54Å | 1.58Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C30 | C31 | sing | 1.52Å | 1.55Å | |
| C30 | H301 | sing | 1.10Å | 1.10Å | |
| C30 | H302 | sing | 1.10Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.50Å | 1.56Å | |
| C32 | N11 | sing | 1.44Å | 1.47Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | C38 | doub | 1.34Å | 1.37Å | Aromatic |
| C33 | C34 | sing | 1.45Å | 1.43Å | Aromatic |
| C34 | C35 | doub | 1.34Å | 1.36Å | Aromatic |
| C34 | H34 | sing | 1.09Å | 1.08Å | |
| C35 | C36 | sing | 1.49Å | 1.45Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C01 | C06 | sing | 1.41Å | 1.43Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.09Å | 1.08Å | |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | H03 | sing | 1.09Å | 1.08Å | |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | H04 | sing | 1.09Å | 1.08Å | |
| C05 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.09Å | 1.08Å | |
| C06 | N11 | sing | 1.39Å | 1.42Å | |
| N11 | HN11 | sing | 1.02Å | 1.00Å | |
| N13 | HN13 | sing | 1.02Å | 1.00Å | |
| C17 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | C23 | sing | 1.49Å | 1.55Å | |
| C23 | F27 | sing | 1.37Å | 1.34Å | |
| C23 | F29 | sing | 1.36Å | 1.32Å | |
| C23 | F28 | sing | 1.37Å | 1.31Å | |
| C36 | O41 | doub | 1.23Å | 1.21Å | |
| C36 | N37 | sing | 1.39Å | 1.40Å | Aromatic |
| N37 | C38 | sing | 1.37Å | 1.40Å | Aromatic |
| N37 | HN37 | sing | 1.02Å | 1.00Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C12 | C01 | 121.4° | 121.6° |
| O14 | C12 | N13 | 124.6° | 123.4° |
| C01 | C12 | N13 | 114.0° | 115.0° |
| C12 | C01 | C06 | 121.6° | 120.6° |
| C12 | C01 | C02 | 119.7° | 118.6° |
| C12 | N13 | C16 | 124.3° | 128.3° |
| C12 | N13 | HN13 | 117.8° | 115.9° |
| C17 | C16 | N13 | 121.4° | 119.2° |
| C17 | C16 | C21 | 118.1° | 121.6° |
| C16 | C17 | C18 | 123.2° | 119.2° |
| C16 | C17 | H17 | 118.4° | 120.9° |
| N13 | C16 | C21 | 120.5° | 119.2° |
| C16 | N13 | HN13 | 117.8° | 115.8° |
| C16 | C21 | C20 | 119.8° | 119.1° |
| C16 | C21 | H21 | 120.1° | 121.5° |
| C18 | C19 | C24 | 123.8° | 121.0° |
| C18 | C19 | C20 | 118.3° | 120.0° |
| C19 | C18 | C17 | 118.7° | 120.0° |
| C19 | C18 | C23 | 122.8° | 120.9° |
| C24 | C19 | C20 | 117.9° | 119.0° |
| C19 | C24 | C30 | 112.4° | 112.0° |
| C19 | C24 | H241 | 108.5° | 110.4° |
| C19 | C24 | H242 | 107.9° | 110.5° |
| C19 | C20 | C21 | 121.8° | 120.0° |
| C19 | C20 | H20 | 119.1° | 120.6° |
| C21 | C20 | H20 | 119.1° | 119.4° |
| C20 | C21 | H21 | 120.1° | 119.4° |
| C30 | C24 | H241 | 108.5° | 109.2° |
| C30 | C24 | H242 | 107.8° | 109.1° |
| C24 | C30 | C31 | 109.3° | 111.9° |
| C24 | C30 | H301 | 109.5° | 109.9° |
| C24 | C30 | H302 | 109.6° | 109.9° |
| H241 | C24 | H242 | 111.8° | 105.5° |
| C31 | C30 | H301 | 109.5° | 109.1° |
| C31 | C30 | H302 | 109.5° | 109.1° |
| C30 | C31 | H311 | 109.5° | 111.0° |
| C30 | C31 | H312 | 109.4° | 111.0° |
| C30 | C31 | H313 | 109.5° | 110.2° |
| H301 | C30 | H302 | 109.3° | 106.8° |
| H311 | C31 | H312 | 109.5° | 108.4° |
| H311 | C31 | H313 | 109.4° | 108.0° |
| H312 | C31 | H313 | 109.5° | 108.1° |
| C33 | C32 | N11 | 107.8° | 107.5° |
| C33 | C32 | H321 | 110.0° | 108.8° |
| C33 | C32 | H322 | 110.4° | 108.9° |
| C32 | C33 | C38 | 123.1° | 123.5° |
| C32 | C33 | C34 | 119.2° | 117.9° |
| N11 | C32 | H321 | 110.0° | 110.7° |
| N11 | C32 | H322 | 110.4° | 110.8° |
| C32 | N11 | C06 | 124.2° | 124.1° |
| C32 | N11 | HN11 | 104.8° | 118.5° |
| H321 | C32 | H322 | 108.2° | 110.1° |
| C38 | C33 | C34 | 117.6° | 118.6° |
| C33 | C38 | N37 | 120.4° | 121.2° |
| C33 | C38 | H38 | 119.8° | 123.2° |
| C33 | C34 | C35 | 121.7° | 121.5° |
| C33 | C34 | H34 | 119.1° | 118.5° |
| C35 | C34 | H34 | 119.1° | 120.0° |
| C34 | C35 | C36 | 122.1° | 119.6° |
| C34 | C35 | H35 | 118.9° | 122.0° |
| C36 | C35 | H35 | 119.0° | 118.4° |
| C35 | C36 | O41 | 123.4° | 120.4° |
| C35 | C36 | N37 | 113.6° | 115.4° |
| C06 | C01 | C02 | 118.7° | 120.8° |
| C01 | C06 | C05 | 120.3° | 118.4° |
| C01 | C06 | N11 | 119.0° | 121.7° |
| C01 | C02 | C03 | 121.2° | 120.0° |
| C01 | C02 | H02 | 119.4° | 120.7° |
| C03 | C02 | H02 | 119.4° | 119.3° |
| C02 | C03 | C04 | 120.3° | 120.0° |
| C02 | C03 | H03 | 119.8° | 120.0° |
| C04 | C03 | H03 | 119.8° | 120.0° |
| C03 | C04 | C05 | 118.9° | 120.0° |
| C03 | C04 | H04 | 120.6° | 120.0° |
| C05 | C04 | H04 | 120.6° | 120.0° |
| C04 | C05 | C06 | 120.5° | 120.8° |
| C04 | C05 | H05 | 119.8° | 119.4° |
| C06 | C05 | H05 | 119.8° | 119.8° |
| C05 | C06 | N11 | 120.7° | 119.9° |
| C06 | N11 | HN11 | 104.8° | 117.4° |
| C18 | C17 | H17 | 118.4° | 119.9° |
| C17 | C18 | C23 | 118.5° | 119.1° |
| C18 | C23 | F27 | 112.8° | 113.5° |
| C18 | C23 | F29 | 111.7° | 112.5° |
| C18 | C23 | F28 | 115.7° | 113.5° |
| F27 | C23 | F29 | 105.7° | 105.6° |
| F27 | C23 | F28 | 104.8° | 105.2° |
| F29 | C23 | F28 | 105.3° | 105.7° |
| O41 | C36 | N37 | 123.0° | 124.2° |
| C36 | N37 | C38 | 124.5° | 123.6° |
| C36 | N37 | HN37 | 117.8° | 118.8° |
| C38 | N37 | HN37 | 117.7° | 117.5° |
| N37 | C38 | H38 | 119.8° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C12 | C01 | N13 | 179.8° | 178.2° |
| O14 | C12 | N13 | C16 | 2.9° | 0.1° |
| O14 | C12 | C01 | C06 | 18.7° | 88.2° |
| O14 | C12 | C01 | C02 | 160.2° | 91.8° |
| O14 | C12 | N13 | HN13 | 177.1° | 180.0° |
| C01 | C12 | N13 | C16 | 177.3° | 178.2° |
| C12 | C01 | C06 | C02 | 178.9° | 179.9° |
| C12 | C01 | C02 | C03 | 179.3° | 179.9° |
| C12 | C01 | C02 | H02 | 0.6° | 0.1° |
| C12 | C01 | C06 | C05 | 179.7° | 180.0° |
| C12 | C01 | C06 | N11 | 0.5° | 0.1° |
| C01 | C12 | N13 | HN13 | 2.7° | 1.9° |
| C12 | N13 | C16 | C17 | 40.6° | 180.0° |
| C12 | N13 | C16 | HN13 | 180.0° | 180.0° |
| C12 | N13 | C16 | C21 | 141.7° | 0.1° |
| N13 | C12 | C01 | C06 | 161.1° | 89.9° |
| N13 | C12 | C01 | C02 | 20.0° | 90.0° |
| C17 | C16 | N13 | C21 | 177.6° | 179.9° |
| C16 | C17 | C18 | C19 | 2.3° | 0.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.0° |
| C17 | C16 | C21 | H21 | 179.5° | 180.0° |
| C17 | C16 | N13 | HN13 | 139.4° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C23 | 179.7° | 180.0° |
| N13 | C16 | C21 | C20 | 178.2° | 180.0° |
| N13 | C16 | C21 | H21 | 1.8° | 0.1° |
| N13 | C16 | C17 | C18 | 179.0° | 179.9° |
| N13 | C16 | C17 | H17 | 1.0° | 0.0° |
| C16 | C21 | C20 | C19 | 0.7° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | H20 | 179.3° | 180.0° |
| C21 | C16 | N13 | HN13 | 38.3° | 180.0° |
| C21 | C16 | C17 | C18 | 1.3° | 0.0° |
| C21 | C16 | C17 | H17 | 178.7° | 179.9° |
| C18 | C19 | C24 | C20 | 179.3° | 179.9° |
| C18 | C19 | C20 | C21 | 1.6° | 0.0° |
| C18 | C19 | C20 | H20 | 178.4° | 180.0° |
| C18 | C19 | C24 | C30 | 95.7° | 90.0° |
| C18 | C19 | C24 | H241 | 144.3° | 31.8° |
| C18 | C19 | C24 | H242 | 23.1° | 148.1° |
| C19 | C18 | C17 | C23 | 178.1° | 180.0° |
| C19 | C18 | C17 | H17 | 177.7° | 180.0° |
| C19 | C18 | C23 | F27 | 176.7° | 180.0° |
| C19 | C18 | C23 | F29 | 64.4° | 60.1° |
| C19 | C18 | C23 | F28 | 56.1° | 59.9° |
| C24 | C19 | C20 | C21 | 179.1° | 180.0° |
| C24 | C19 | C20 | H20 | 0.9° | 0.0° |
| C19 | C24 | C30 | H241 | 120.0° | 122.6° |
| C19 | C24 | C30 | H242 | 118.8° | 122.6° |
| C19 | C24 | H241 | H242 | 118.8° | 119.4° |
| C19 | C24 | C30 | C31 | 177.7° | 178.6° |
| C19 | C24 | C30 | H301 | 62.3° | 60.0° |
| C19 | C24 | C30 | H302 | 57.6° | 57.2° |
| C24 | C19 | C18 | C17 | 178.4° | 179.9° |
| C24 | C19 | C18 | C23 | 0.5° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C20 | C19 | C24 | C30 | 85.1° | 90.0° |
| C20 | C19 | C24 | H241 | 35.0° | 148.1° |
| C20 | C19 | C24 | H242 | 156.2° | 31.8° |
| C20 | C19 | C18 | C17 | 2.3° | 0.0° |
| C20 | C19 | C18 | C23 | 179.7° | 180.0° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
| C30 | C24 | H241 | H242 | 118.8° | 117.1° |
| C24 | C30 | C31 | H301 | 120.0° | 121.9° |
| C24 | C30 | C31 | H302 | 120.1° | 121.9° |
| C24 | C30 | H301 | H302 | 120.1° | 119.2° |
| C24 | C30 | C31 | H311 | 101.6° | 60.2° |
| C24 | C30 | C31 | H312 | 18.4° | 60.4° |
| C24 | C30 | C31 | H313 | 138.4° | 179.8° |
| H241 | C24 | C30 | C31 | 57.7° | 56.0° |
| H241 | C24 | C30 | H301 | 177.7° | 177.4° |
| H241 | C24 | C30 | H302 | 62.4° | 65.4° |
| H242 | C24 | C30 | C31 | 63.5° | 58.7° |
| H242 | C24 | C30 | H301 | 56.5° | 62.6° |
| H242 | C24 | C30 | H302 | 176.4° | 179.9° |
| C31 | C30 | H301 | H302 | 120.1° | 117.7° |
| C30 | C31 | H311 | H312 | 120.0° | 122.2° |
| C30 | C31 | H311 | H313 | 120.0° | 121.0° |
| C30 | C31 | H312 | H313 | 120.0° | 121.0° |
| H301 | C30 | C31 | H311 | 138.4° | 178.0° |
| H301 | C30 | C31 | H312 | 101.6° | 61.5° |
| H301 | C30 | C31 | H313 | 18.4° | 58.3° |
| H302 | C30 | C31 | H311 | 18.5° | 61.7° |
| H302 | C30 | C31 | H312 | 138.4° | 177.7° |
| H302 | C30 | C31 | H313 | 101.5° | 57.9° |
| H311 | C31 | H312 | H313 | 120.0° | 116.8° |
| C33 | C32 | N11 | H321 | 120.0° | 118.8° |
| C33 | C32 | N11 | H322 | 120.7° | 118.8° |
| C33 | C32 | H321 | H322 | 120.7° | 119.2° |
| C32 | C33 | C38 | C34 | 179.4° | 180.0° |
| C32 | C33 | C34 | C35 | 179.9° | 179.9° |
| C32 | C33 | C34 | H34 | 0.1° | 0.0° |
| C33 | C32 | N11 | C06 | 95.0° | 178.8° |
| C33 | C32 | N11 | HN11 | 145.0° | 1.2° |
| C32 | C33 | C38 | N37 | 179.9° | 180.0° |
| C32 | C33 | C38 | H38 | 0.1° | 0.0° |
| N11 | C32 | H321 | H322 | 120.7° | 122.8° |
| N11 | C32 | C33 | C38 | 1.7° | 90.0° |
| N11 | C32 | C33 | C34 | 177.6° | 90.0° |
| C32 | N11 | C06 | C01 | 146.0° | 180.0° |
| C32 | N11 | C06 | C05 | 34.2° | 0.1° |
| C32 | N11 | C06 | HN11 | 120.0° | 180.0° |
| H321 | C32 | C33 | C38 | 118.3° | 30.0° |
| H321 | C32 | C33 | C34 | 62.4° | 150.0° |
| H321 | C32 | N11 | C06 | 25.0° | 60.0° |
| H321 | C32 | N11 | HN11 | 95.0° | 120.0° |
| H322 | C32 | C33 | C38 | 122.4° | 150.0° |
| H322 | C32 | C33 | C34 | 57.0° | 30.0° |
| H322 | C32 | N11 | C06 | 144.3° | 62.4° |
| H322 | C32 | N11 | HN11 | 24.4° | 117.7° |
| C38 | C33 | C34 | C35 | 0.5° | 0.0° |
| C38 | C33 | C34 | H34 | 179.5° | 180.0° |
| C33 | C38 | N37 | C36 | 0.6° | 0.0° |
| C33 | C38 | N37 | H38 | 180.0° | 180.0° |
| C33 | C38 | N37 | HN37 | 179.4° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.6° | 0.1° |
| C33 | C34 | C35 | H35 | 179.5° | 180.0° |
| C34 | C33 | C38 | N37 | 0.5° | 0.0° |
| C34 | C33 | C38 | H38 | 179.4° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | O41 | 178.0° | 180.0° |
| C34 | C35 | C36 | N37 | 0.5° | 0.0° |
| H34 | C34 | C35 | C36 | 179.5° | 180.0° |
| H34 | C34 | C35 | H35 | 0.5° | 0.0° |
| C35 | C36 | O41 | N37 | 177.2° | 180.0° |
| C35 | C36 | N37 | C38 | 0.5° | 0.0° |
| C35 | C36 | N37 | HN37 | 179.4° | 180.0° |
| H35 | C35 | C36 | O41 | 2.0° | 0.0° |
| H35 | C35 | C36 | N37 | 179.5° | 180.0° |
| C06 | C01 | C02 | C03 | 1.8° | 0.0° |
| C06 | C01 | C02 | H02 | 178.3° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C01 | C06 | C05 | N11 | 179.8° | 179.9° |
| C01 | C06 | C05 | H05 | 179.8° | 180.0° |
| C01 | C06 | N11 | HN11 | 26.0° | 0.0° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C01 | C02 | C03 | H03 | 179.1° | 180.0° |
| C02 | C01 | C06 | C05 | 1.4° | 0.1° |
| C02 | C01 | C06 | N11 | 178.4° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | H04 | 179.6° | 180.0° |
| H02 | C02 | C03 | C04 | 179.1° | 180.0° |
| H02 | C02 | C03 | H03 | 0.9° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.0° |
| C03 | C04 | C05 | H05 | 179.3° | 180.0° |
| H03 | C03 | C04 | C05 | 179.6° | 180.0° |
| H03 | C03 | C04 | H04 | 0.4° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | N11 | 179.6° | 180.0° |
| H04 | C04 | C05 | C06 | 179.3° | 180.0° |
| H04 | C04 | C05 | H05 | 0.7° | 0.0° |
| C05 | C06 | N11 | HN11 | 154.2° | 179.9° |
| H05 | C05 | C06 | N11 | 0.4° | 0.1° |
| C17 | C18 | C23 | F27 | 1.3° | 0.0° |
| C17 | C18 | C23 | F29 | 117.6° | 119.9° |
| C17 | C18 | C23 | F28 | 121.9° | 120.1° |
| H17 | C17 | C18 | C23 | 0.3° | 0.1° |
| C18 | C23 | F27 | F29 | 122.4° | 123.8° |
| C18 | C23 | F27 | F28 | 126.7° | 124.7° |
| C18 | C23 | F29 | F28 | 126.4° | 124.4° |
| F27 | C23 | F29 | F28 | 110.6° | 111.2° |
| O41 | C36 | N37 | C38 | 178.0° | 180.0° |
| O41 | C36 | N37 | HN37 | 2.0° | 0.0° |
| C36 | N37 | C38 | HN37 | 180.0° | 180.0° |
| C36 | N37 | C38 | H38 | 179.4° | 180.0° |
| HN37 | N37 | C38 | H38 | 0.6° | 0.0° |
