IYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CN | sing | 1.51Å | 1.52Å | |
| CAN | HAN1 | sing | 1.09Å | 1.11Å | |
| CAN | HAN2 | sing | 1.09Å | 1.12Å | |
| CAN | HAN3 | sing | 1.09Å | 1.11Å | |
| CN | ON | doub | 1.21Å | 1.24Å | |
| CN | N | sing | 1.35Å | 1.34Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | CG | sing | 1.51Å | 1.49Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.39Å | 1.42Å | Aromatic |
| CE1 | I1 | sing | 2.10Å | 2.09Å | |
| CD2 | CE2 | doub | 1.38Å | 1.36Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.39Å | 1.42Å | Aromatic |
| CE2 | I2 | sing | 2.09Å | 2.08Å | |
| CZ | OH | sing | 1.36Å | 1.38Å | |
| OH | H1O | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | NT | sing | 1.35Å | 1.33Å | |
| NT | CAT | sing | 1.46Å | 1.46Å | |
| NT | HT1 | sing | 0.97Å | 1.02Å | |
| CAT | CT | sing | 1.51Å | 1.52Å | |
| CAT | HAT1 | sing | 1.09Å | 1.11Å | |
| CAT | HAT2 | sing | 1.09Å | 1.12Å | |
| CT | OT1 | doub | 1.21Å | 1.25Å | |
| CT | OT2 | sing | 1.34Å | 1.26Å | |
| OT2 | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN | CAN | HAN1 | 120.1° | 109.5° |
| CN | CAN | HAN2 | 108.4° | 109.5° |
| CN | CAN | HAN3 | 108.4° | 109.5° |
| CAN | CN | ON | 120.1° | 120.0° |
| CAN | CN | N | 115.8° | 120.0° |
| HAN1 | CAN | HAN2 | 108.4° | 109.4° |
| HAN1 | CAN | HAN3 | 108.5° | 109.5° |
| HAN2 | CAN | HAN3 | 101.5° | 109.4° |
| ON | CN | N | 124.2° | 120.0° |
| CN | N | CA | 124.4° | 120.0° |
| CN | N | H | 112.7° | 120.0° |
| CA | N | H | 122.9° | 120.0° |
| N | CA | CB | 110.3° | 109.5° |
| N | CA | C | 116.3° | 109.5° |
| N | CA | HA | 103.9° | 109.5° |
| CB | CA | C | 109.0° | 109.5° |
| CB | CA | HA | 112.0° | 109.5° |
| CA | CB | CG | 114.0° | 109.5° |
| CA | CB | HB1 | 110.5° | 109.5° |
| CA | CB | HB2 | 110.5° | 109.5° |
| C | CA | HA | 105.3° | 109.5° |
| CA | C | O | 121.1° | 120.0° |
| CA | C | NT | 115.5° | 120.0° |
| CG | CB | HB1 | 110.6° | 109.5° |
| CG | CB | HB2 | 110.6° | 109.5° |
| CB | CG | CD1 | 121.1° | 119.9° |
| CB | CG | CD2 | 119.9° | 120.0° |
| HB1 | CB | HB2 | 99.7° | 109.4° |
| CD1 | CG | CD2 | 119.1° | 120.2° |
| CG | CD1 | CE1 | 121.2° | 120.0° |
| CG | CD1 | HD1 | 119.7° | 120.0° |
| CG | CD2 | CE2 | 122.1° | 120.1° |
| CG | CD2 | HD2 | 119.7° | 120.1° |
| CE1 | CD1 | HD1 | 119.1° | 120.0° |
| CD1 | CE1 | CZ | 119.0° | 119.9° |
| CD1 | CE1 | I1 | 119.4° | 120.0° |
| CZ | CE1 | I1 | 121.5° | 120.0° |
| CE1 | CZ | CE2 | 119.4° | 119.9° |
| CE1 | CZ | OH | 119.4° | 120.1° |
| CE2 | CD2 | HD2 | 118.2° | 119.9° |
| CD2 | CE2 | CZ | 119.2° | 119.9° |
| CD2 | CE2 | I2 | 118.7° | 120.1° |
| CZ | CE2 | I2 | 122.1° | 120.0° |
| CE2 | CZ | OH | 121.0° | 120.1° |
| CZ | OH | H1O | 119.4° | 106.9° |
| O | C | NT | 123.4° | 120.0° |
| C | NT | CAT | 121.6° | 120.1° |
| C | NT | HT1 | 114.7° | 120.0° |
| CAT | NT | HT1 | 123.7° | 119.9° |
| NT | CAT | CT | 113.8° | 109.6° |
| NT | CAT | HAT1 | 110.6° | 109.4° |
| NT | CAT | HAT2 | 110.7° | 109.5° |
| CT | CAT | HAT1 | 110.6° | 109.5° |
| CT | CAT | HAT2 | 110.6° | 109.5° |
| CAT | CT | OT1 | 118.8° | 119.9° |
| CAT | CT | OT2 | 118.8° | 120.0° |
| HAT1 | CAT | HAT2 | 99.6° | 109.4° |
| OT1 | CT | OT2 | 122.4° | 120.0° |
| CT | OT2 | HXT | 118.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN | CAN | HAN1 | HAN2 | 125.2° | 120.0° |
| CN | CAN | HAN1 | HAN3 | 125.3° | 120.1° |
| CN | CAN | HAN2 | HAN3 | 114.1° | 120.0° |
| CAN | CN | ON | N | 179.9° | 180.0° |
| CAN | CN | N | CA | 179.7° | 180.0° |
| CAN | CN | N | H | 0.3° | 0.0° |
| HAN1 | CAN | HAN2 | HAN3 | 114.1° | 120.0° |
| HAN1 | CAN | CN | ON | 180.0° | 120.0° |
| HAN1 | CAN | CN | N | 0.0° | 60.0° |
| HAN2 | CAN | CN | ON | 54.7° | 0.0° |
| HAN2 | CAN | CN | N | 125.2° | 180.0° |
| HAN3 | CAN | CN | ON | 54.7° | 120.0° |
| HAN3 | CAN | CN | N | 125.4° | 60.0° |
| ON | CN | N | CA | 0.3° | 0.0° |
| ON | CN | N | H | 179.6° | 180.0° |
| CN | N | CA | H | 180.0° | 180.0° |
| CN | N | CA | CB | 46.6° | 60.0° |
| CN | N | CA | C | 78.1° | 60.0° |
| CN | N | CA | HA | 166.8° | 180.0° |
| N | CA | CB | C | 128.8° | 120.0° |
| N | CA | CB | HA | 115.2° | 120.0° |
| N | CA | C | HA | 114.4° | 120.0° |
| N | CA | CB | CG | 113.8° | 60.0° |
| N | CA | CB | HB1 | 11.5° | 60.1° |
| N | CA | CB | HB2 | 120.9° | 180.0° |
| N | CA | C | O | 7.7° | 30.0° |
| N | CA | C | NT | 171.6° | 150.0° |
| H | N | CA | CB | 133.4° | 120.0° |
| H | N | CA | C | 101.9° | 120.0° |
| H | N | CA | HA | 13.3° | 0.0° |
| CB | CA | C | HA | 120.2° | 120.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.2° | 120.0° |
| CA | CB | HB1 | HB2 | 116.4° | 119.9° |
| CA | CB | CG | CD1 | 44.4° | 90.0° |
| CA | CB | CG | CD2 | 136.5° | 90.3° |
| CB | CA | C | O | 117.6° | 90.0° |
| CB | CA | C | NT | 63.1° | 90.0° |
| C | CA | CB | CG | 117.4° | 180.0° |
| C | CA | CB | HB1 | 117.3° | 60.0° |
| C | CA | CB | HB2 | 7.9° | 60.0° |
| CA | C | O | NT | 179.2° | 180.0° |
| CA | C | NT | CAT | 180.0° | 180.0° |
| CA | C | NT | HT1 | 0.0° | 0.0° |
| HA | CA | CB | CG | 1.3° | 60.0° |
| HA | CA | CB | HB1 | 126.6° | 180.0° |
| HA | CA | CB | HB2 | 123.9° | 60.0° |
| HA | CA | C | O | 122.1° | 150.0° |
| HA | CA | C | NT | 57.2° | 30.0° |
| CG | CB | HB1 | HB2 | 116.4° | 120.0° |
| CB | CG | CD1 | CD2 | 179.1° | 179.7° |
| CB | CG | CD1 | CE1 | 178.8° | 180.0° |
| CB | CG | CD1 | HD1 | 1.2° | 0.0° |
| CB | CG | CD2 | CE2 | 178.7° | 179.8° |
| CB | CG | CD2 | HD2 | 1.3° | 0.3° |
| HB1 | CB | CG | CD1 | 80.9° | 30.0° |
| HB1 | CB | CG | CD2 | 98.2° | 149.7° |
| HB2 | CB | CG | CD1 | 169.7° | 150.0° |
| HB2 | CB | CG | CD2 | 11.3° | 29.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 1.0° | 0.0° |
| CG | CD1 | CE1 | I1 | 175.7° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.4° | 0.5° |
| CD1 | CG | CD2 | HD2 | 179.6° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.3° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.7° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.5° |
| CG | CD2 | CE2 | CZ | 1.2° | 0.5° |
| CG | CD2 | CE2 | I2 | 175.8° | 179.8° |
| CD1 | CE1 | CZ | I1 | 176.6° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 1.8° | 0.0° |
| CD1 | CE1 | CZ | OH | 173.9° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 179.0° | 180.0° |
| HD1 | CD1 | CE1 | I1 | 4.3° | 0.0° |
| CE1 | CZ | CE2 | CD2 | 1.8° | 0.2° |
| CE1 | CZ | CE2 | OH | 175.5° | 179.9° |
| CE1 | CZ | CE2 | I2 | 175.0° | 180.0° |
| CE1 | CZ | OH | H1O | 179.9° | 90.0° |
| I1 | CE1 | CZ | CE2 | 174.9° | 179.9° |
| I1 | CE1 | CZ | OH | 9.5° | 0.0° |
| CD2 | CE2 | CZ | I2 | 176.8° | 179.8° |
| CD2 | CE2 | CZ | OH | 173.7° | 179.7° |
| HD2 | CD2 | CE2 | CZ | 178.8° | 180.0° |
| HD2 | CD2 | CE2 | I2 | 4.3° | 0.3° |
| CE2 | CZ | OH | H1O | 4.4° | 89.9° |
| I2 | CE2 | CZ | OH | 9.5° | 0.1° |
| O | C | NT | CAT | 0.7° | 0.1° |
| O | C | NT | HT1 | 179.3° | 180.0° |
| C | NT | CAT | HT1 | 180.0° | 179.9° |
| C | NT | CAT | CT | 171.0° | 179.9° |
| C | NT | CAT | HAT1 | 45.7° | 60.0° |
| C | NT | CAT | HAT2 | 63.7° | 59.9° |
| NT | CAT | CT | HAT1 | 125.3° | 120.0° |
| NT | CAT | CT | HAT2 | 125.3° | 120.1° |
| NT | CAT | HAT1 | HAT2 | 116.5° | 120.0° |
| NT | CAT | CT | OT1 | 74.7° | 0.1° |
| NT | CAT | CT | OT2 | 105.2° | 179.9° |
| HT1 | NT | CAT | CT | 9.0° | 0.0° |
| HT1 | NT | CAT | HAT1 | 134.3° | 120.0° |
| HT1 | NT | CAT | HAT2 | 116.3° | 120.1° |
| CT | CAT | HAT1 | HAT2 | 116.4° | 120.0° |
| CAT | CT | OT1 | OT2 | 179.9° | 179.9° |
| CAT | CT | OT2 | HXT | 179.9° | 180.0° |
| HAT1 | CAT | CT | OT1 | 160.0° | 119.9° |
| HAT1 | CAT | CT | OT2 | 20.1° | 59.9° |
| HAT2 | CAT | CT | OT1 | 50.6° | 120.1° |
| HAT2 | CAT | CT | OT2 | 129.5° | 60.0° |
| OT1 | CT | OT2 | HXT | 0.2° | 0.1° |
