IYT
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 | 1.12Å | |
| CAN | HAN2 | sing | 1.09Å | 1.11Å | |
| 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 | 1.45Å | |
| N | H | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | I1 | sing | 2.10Å | 2.06Å | |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.39Å | 1.41Å | Aromatic |
| CE2 | I2 | sing | 2.10Å | 2.07Å | |
| CZ | OH | sing | 1.36Å | 1.38Å | |
| OH | HH | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | NT | sing | 1.35Å | 1.34Å | |
| NT | CAT | sing | 1.46Å | 1.46Å | |
| NT | HNT | sing | 0.97Å | 1.02Å | |
| CAT | CBT | sing | 1.53Å | 1.54Å | |
| CAT | CT | sing | 1.51Å | 1.54Å | |
| CAT | HAT | sing | 1.09Å | 1.12Å | |
| CBT | OGT | sing | 1.43Å | 1.43Å | |
| CBT | CGT | sing | 1.53Å | 1.53Å | |
| CBT | HBT | sing | 1.09Å | 1.12Å | |
| OGT | HGT | sing | 0.97Å | 0.95Å | |
| CGT | HGT1 | sing | 1.09Å | 1.11Å | |
| CGT | HGT2 | sing | 1.09Å | 1.11Å | |
| CGT | HGT3 | sing | 1.09Å | 1.11Å | |
| CT | OX1 | sing | 1.34Å | 1.25Å | |
| CT | OX2 | doub | 1.21Å | 1.26Å | |
| OX1 | HX1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN | CAN | HAN1 | 108.7° | 109.4° |
| CN | CAN | HAN2 | 119.3° | 109.5° |
| CN | CAN | HAN3 | 108.7° | 109.5° |
| CAN | CN | ON | 119.3° | 120.0° |
| CAN | CN | N | 117.8° | 120.0° |
| HAN1 | CAN | HAN2 | 108.7° | 109.5° |
| HAN1 | CAN | HAN3 | 101.3° | 109.4° |
| HAN2 | CAN | HAN3 | 108.7° | 109.5° |
| ON | CN | N | 122.9° | 120.0° |
| CN | N | CA | 119.4° | 120.0° |
| CN | N | H | 116.4° | 120.0° |
| CA | N | H | 124.3° | 120.0° |
| N | CA | CB | 111.0° | 109.5° |
| N | CA | C | 113.5° | 109.5° |
| N | CA | HA | 106.8° | 109.5° |
| CB | CA | C | 112.9° | 109.5° |
| CB | CA | HA | 107.5° | 109.4° |
| CA | CB | CG | 117.9° | 109.5° |
| CA | CB | HB2 | 109.2° | 109.5° |
| CA | CB | HB3 | 109.2° | 109.5° |
| C | CA | HA | 104.7° | 109.5° |
| CA | C | O | 121.2° | 120.0° |
| CA | C | NT | 115.0° | 120.0° |
| CG | CB | HB2 | 109.1° | 109.4° |
| CG | CB | HB3 | 109.1° | 109.5° |
| CB | CG | CD1 | 120.1° | 120.0° |
| CB | CG | CD2 | 121.4° | 119.9° |
| HB2 | CB | HB3 | 100.9° | 109.4° |
| CD1 | CG | CD2 | 118.3° | 120.1° |
| CG | CD1 | CE1 | 121.8° | 120.1° |
| CG | CD1 | HD1 | 119.6° | 120.0° |
| CG | CD2 | CE2 | 120.9° | 120.0° |
| CG | CD2 | HD2 | 119.5° | 119.9° |
| CE1 | CD1 | HD1 | 118.6° | 119.9° |
| CD1 | CE1 | CZ | 119.7° | 119.9° |
| CD1 | CE1 | I1 | 119.6° | 120.0° |
| CZ | CE1 | I1 | 120.7° | 120.0° |
| CE1 | CZ | CE2 | 119.8° | 119.9° |
| CE1 | CZ | OH | 118.7° | 120.1° |
| CE2 | CD2 | HD2 | 119.6° | 120.0° |
| CD2 | CE2 | CZ | 119.5° | 119.9° |
| CD2 | CE2 | I2 | 119.7° | 120.0° |
| CZ | CE2 | I2 | 120.8° | 120.1° |
| CE2 | CZ | OH | 121.4° | 120.0° |
| CZ | OH | HH | 118.7° | 106.8° |
| O | C | NT | 123.8° | 120.0° |
| C | NT | CAT | 124.7° | 120.0° |
| C | NT | HNT | 112.6° | 120.0° |
| CAT | NT | HNT | 122.7° | 120.0° |
| NT | CAT | CBT | 113.1° | 109.5° |
| NT | CAT | CT | 109.0° | 109.5° |
| NT | CAT | HAT | 107.3° | 109.5° |
| CBT | CAT | CT | 109.7° | 109.5° |
| CBT | CAT | HAT | 106.7° | 109.4° |
| CAT | CBT | OGT | 109.8° | 109.4° |
| CAT | CBT | CGT | 109.9° | 109.5° |
| CAT | CBT | HBT | 108.8° | 109.5° |
| CT | CAT | HAT | 111.0° | 109.5° |
| CAT | CT | OX1 | 118.7° | 120.0° |
| CAT | CT | OX2 | 117.6° | 120.0° |
| OGT | CBT | CGT | 108.9° | 109.5° |
| OGT | CBT | HBT | 109.7° | 109.5° |
| CBT | OGT | HGT | 109.9° | 106.8° |
| CGT | CBT | HBT | 109.7° | 109.4° |
| CBT | CGT | HGT1 | 112.0° | 109.5° |
| CBT | CGT | HGT2 | 109.9° | 109.5° |
| CBT | CGT | HGT3 | 112.0° | 109.5° |
| HGT1 | CGT | HGT2 | 112.1° | 109.5° |
| HGT1 | CGT | HGT3 | 98.4° | 109.4° |
| HGT2 | CGT | HGT3 | 112.0° | 109.5° |
| OX1 | CT | OX2 | 123.7° | 120.0° |
| CT | OX1 | HX1 | 118.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN | CAN | HAN1 | HAN2 | 131.3° | 120.0° |
| CN | CAN | HAN1 | HAN3 | 114.4° | 120.0° |
| CN | CAN | HAN2 | HAN3 | 125.3° | 120.0° |
| CAN | CN | ON | N | 178.1° | 180.0° |
| CAN | CN | N | CA | 177.6° | 180.0° |
| CAN | CN | N | H | 2.4° | 0.0° |
| HAN1 | CAN | HAN2 | HAN3 | 109.5° | 120.0° |
| HAN1 | CAN | CN | ON | 54.7° | 180.0° |
| HAN1 | CAN | CN | N | 127.0° | 0.0° |
| HAN2 | CAN | CN | ON | 180.0° | 60.0° |
| HAN2 | CAN | CN | N | 1.8° | 120.0° |
| HAN3 | CAN | CN | ON | 54.7° | 60.1° |
| HAN3 | CAN | CN | N | 123.5° | 120.0° |
| ON | CN | N | CA | 4.2° | 0.0° |
| ON | CN | N | H | 175.8° | 180.0° |
| CN | N | CA | H | 180.0° | 180.0° |
| CN | N | CA | CB | 91.3° | 60.0° |
| CN | N | CA | C | 140.3° | 60.0° |
| CN | N | CA | HA | 25.6° | 180.0° |
| N | CA | CB | C | 128.7° | 120.0° |
| N | CA | CB | HA | 116.4° | 120.0° |
| N | CA | C | HA | 116.0° | 120.0° |
| N | CA | CB | CG | 71.8° | 65.0° |
| N | CA | CB | HB2 | 53.5° | 55.0° |
| N | CA | CB | HB3 | 163.0° | 175.0° |
| N | CA | C | O | 16.3° | 20.0° |
| N | CA | C | NT | 161.6° | 160.0° |
| H | N | CA | CB | 88.7° | 120.0° |
| H | N | CA | C | 39.7° | 120.0° |
| H | N | CA | HA | 154.4° | 0.1° |
| CB | CA | C | HA | 116.5° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | CG | HB3 | 125.3° | 120.0° |
| CA | CB | HB2 | HB3 | 114.9° | 120.0° |
| CA | CB | CG | CD1 | 109.7° | 90.0° |
| CA | CB | CG | CD2 | 75.7° | 90.3° |
| CB | CA | C | O | 111.2° | 100.0° |
| CB | CA | C | NT | 70.9° | 79.9° |
| C | CA | CB | CG | 57.0° | 175.0° |
| C | CA | CB | HB2 | 177.8° | 65.0° |
| C | CA | CB | HB3 | 68.3° | 55.0° |
| CA | C | O | NT | 177.7° | 179.9° |
| CA | C | NT | CAT | 176.6° | 180.0° |
| CA | C | NT | HNT | 3.4° | 0.1° |
| HA | CA | CB | CG | 171.8° | 55.0° |
| HA | CA | CB | HB2 | 62.9° | 175.0° |
| HA | CA | CB | HB3 | 46.6° | 65.0° |
| HA | CA | C | O | 132.3° | 140.0° |
| HA | CA | C | NT | 45.6° | 40.0° |
| CG | CB | HB2 | HB3 | 114.9° | 120.0° |
| CB | CG | CD1 | CD2 | 174.8° | 179.7° |
| CB | CG | CD1 | CE1 | 173.8° | 180.0° |
| CB | CG | CD1 | HD1 | 6.2° | 0.0° |
| CB | CG | CD2 | CE2 | 174.0° | 179.7° |
| CB | CG | CD2 | HD2 | 6.0° | 0.2° |
| HB2 | CB | CG | CD1 | 125.1° | 30.0° |
| HB2 | CB | CG | CD2 | 49.5° | 149.7° |
| HB3 | CB | CG | CD1 | 15.6° | 150.0° |
| HB3 | CB | CG | CD2 | 159.0° | 29.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.0° |
| CG | CD1 | CE1 | I1 | 179.4° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.7° | 0.6° |
| CD1 | CG | CD2 | HD2 | 179.3° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.9° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.1° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.5° |
| CG | CD2 | CE2 | CZ | 0.3° | 0.5° |
| CG | CD2 | CE2 | I2 | 178.6° | 179.8° |
| CD1 | CE1 | CZ | I1 | 179.2° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.7° | 0.0° |
| CD1 | CE1 | CZ | OH | 176.7° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.7° | 180.0° |
| HD1 | CD1 | CE1 | I1 | 0.6° | 0.0° |
| CE1 | CZ | CE2 | CD2 | 0.9° | 0.2° |
| CE1 | CZ | CE2 | OH | 177.4° | 179.9° |
| CE1 | CZ | CE2 | I2 | 177.9° | 179.9° |
| CE1 | CZ | OH | HH | 180.0° | 90.0° |
| I1 | CE1 | CZ | CE2 | 178.5° | 180.0° |
| I1 | CE1 | CZ | OH | 4.1° | 0.0° |
| CD2 | CE2 | CZ | I2 | 178.9° | 179.7° |
| CD2 | CE2 | CZ | OH | 176.4° | 179.7° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | I2 | 1.3° | 0.3° |
| CE2 | CZ | OH | HH | 2.7° | 90.0° |
| I2 | CE2 | CZ | OH | 4.7° | 0.0° |
| O | C | NT | CAT | 1.2° | 0.1° |
| O | C | NT | HNT | 178.8° | 180.0° |
| C | NT | CAT | HNT | 180.0° | 179.9° |
| C | NT | CAT | CBT | 51.2° | 85.0° |
| C | NT | CAT | CT | 173.6° | 154.9° |
| C | NT | CAT | HAT | 66.1° | 34.9° |
| NT | CAT | CBT | CT | 122.0° | 120.0° |
| NT | CAT | CBT | HAT | 117.8° | 120.0° |
| NT | CAT | CT | HAT | 118.0° | 120.1° |
| NT | CAT | CBT | OGT | 68.6° | 65.0° |
| NT | CAT | CBT | CGT | 171.6° | 175.0° |
| NT | CAT | CBT | HBT | 51.5° | 55.0° |
| NT | CAT | CT | OX1 | 157.2° | 180.0° |
| NT | CAT | CT | OX2 | 21.7° | 0.0° |
| HNT | NT | CAT | CBT | 128.8° | 95.1° |
| HNT | NT | CAT | CT | 6.4° | 25.0° |
| HNT | NT | CAT | HAT | 113.9° | 145.0° |
| CBT | CAT | CT | HAT | 117.6° | 119.9° |
| CAT | CBT | OGT | CGT | 120.4° | 120.0° |
| CAT | CBT | OGT | HBT | 119.5° | 120.0° |
| CAT | CBT | CGT | HBT | 119.5° | 120.0° |
| CAT | CBT | OGT | HGT | 180.0° | 180.0° |
| CAT | CBT | CGT | HGT1 | 54.7° | 179.9° |
| CAT | CBT | CGT | HGT2 | 180.0° | 60.0° |
| CAT | CBT | CGT | HGT3 | 54.7° | 60.0° |
| CBT | CAT | CT | OX1 | 78.4° | 60.0° |
| CBT | CAT | CT | OX2 | 102.7° | 120.0° |
| CT | CAT | CBT | OGT | 53.4° | 55.0° |
| CT | CAT | CBT | CGT | 66.5° | 65.0° |
| CT | CAT | CBT | HBT | 173.5° | 175.0° |
| CAT | CT | OX1 | OX2 | 178.8° | 180.0° |
| CAT | CT | OX1 | HX1 | 180.0° | 180.0° |
| HAT | CAT | CBT | OGT | 173.6° | 175.0° |
| HAT | CAT | CBT | CGT | 53.8° | 55.0° |
| HAT | CAT | CBT | HBT | 66.3° | 65.0° |
| HAT | CAT | CT | OX1 | 39.2° | 59.9° |
| HAT | CAT | CT | OX2 | 139.7° | 120.1° |
| OGT | CBT | CGT | HBT | 120.1° | 120.0° |
| OGT | CBT | CGT | HGT1 | 65.6° | 60.0° |
| OGT | CBT | CGT | HGT2 | 59.6° | 180.0° |
| OGT | CBT | CGT | HGT3 | 175.1° | 60.0° |
| CGT | CBT | OGT | HGT | 59.6° | 60.0° |
| CBT | CGT | HGT1 | HGT2 | 124.1° | 120.0° |
| CBT | CGT | HGT1 | HGT3 | 117.9° | 120.0° |
| CBT | CGT | HGT2 | HGT3 | 125.2° | 120.0° |
| HBT | CBT | OGT | HGT | 60.5° | 60.0° |
| HBT | CBT | CGT | HGT1 | 174.2° | 60.0° |
| HBT | CBT | CGT | HGT2 | 60.5° | 60.0° |
| HBT | CBT | CGT | HGT3 | 64.8° | 179.9° |
| HGT1 | CGT | HGT2 | HGT3 | 109.5° | 120.0° |
| OX2 | CT | OX1 | HX1 | 1.2° | 0.0° |
