MIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | CO | doub | 1.22Å | 1.22Å | |
| CO | CM | sing | 1.51Å | 1.53Å | |
| CO | CA | sing | 1.40Å | 1.38Å | |
| CM | HM1 | sing | 1.09Å | 1.10Å | |
| CM | HM2 | sing | 1.09Å | 1.10Å | |
| CM | HM3 | sing | 1.09Å | 1.10Å | |
| CA | CB | doub | 1.36Å | 1.38Å | |
| CA | HA | sing | 1.08Å | 1.08Å | |
| CB | CG | sing | 1.42Å | 1.47Å | |
| CB | HB | sing | 1.08Å | 1.08Å | |
| CG | CD1 | doub | 1.38Å | 1.35Å | Aromatic |
| CG | CD2 | sing | 1.48Å | 1.46Å | Aromatic |
| CD1 | NE1 | sing | 1.35Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | sing | 1.40Å | 1.42Å | Aromatic |
| CD2 | CE3 | doub | 1.39Å | 1.41Å | Aromatic |
| NE1 | CN1 | sing | 1.47Å | 1.47Å | |
| NE1 | CE2 | sing | 1.38Å | 1.38Å | Aromatic |
| CN1 | HN1 | sing | 1.09Å | 1.10Å | |
| CN1 | HN2 | sing | 1.09Å | 1.10Å | |
| CN1 | HN3 | sing | 1.09Å | 1.10Å | |
| CE2 | CZ2 | doub | 1.39Å | 1.40Å | Aromatic |
| CE3 | CZ3 | sing | 1.38Å | 1.40Å | Aromatic |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CZ2 | CH2 | sing | 1.38Å | 1.40Å | Aromatic |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CZ3 | CH2 | doub | 1.39Å | 1.40Å | Aromatic |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | CO | CM | 120.0° | 120.0° |
| O1 | CO | CA | 118.8° | 120.1° |
| CM | CO | CA | 121.2° | 120.0° |
| CO | CM | HM1 | 109.5° | 109.5° |
| CO | CM | HM2 | 109.5° | 109.5° |
| CO | CM | HM3 | 109.5° | 109.5° |
| CO | CA | CB | 124.3° | 120.0° |
| CO | CA | HA | 117.8° | 120.0° |
| HM1 | CM | HM2 | 109.5° | 109.4° |
| HM1 | CM | HM3 | 109.5° | 109.5° |
| HM2 | CM | HM3 | 109.5° | 109.5° |
| CB | CA | HA | 117.8° | 120.0° |
| CA | CB | CG | 120.0° | 120.0° |
| CA | CB | HB | 120.0° | 120.0° |
| CG | CB | HB | 120.0° | 120.0° |
| CB | CG | CD1 | 125.1° | 126.8° |
| CB | CG | CD2 | 128.6° | 126.9° |
| CD1 | CG | CD2 | 106.3° | 106.2° |
| CG | CD1 | NE1 | 109.0° | 109.5° |
| CG | CD1 | HD1 | 125.5° | 125.3° |
| CG | CD2 | CE2 | 108.6° | 106.0° |
| CG | CD2 | CE3 | 133.3° | 133.8° |
| NE1 | CD1 | HD1 | 125.5° | 125.3° |
| CD1 | NE1 | CN1 | 124.8° | 124.7° |
| CD1 | NE1 | CE2 | 111.6° | 110.6° |
| CE2 | CD2 | CE3 | 118.1° | 120.2° |
| CD2 | CE2 | NE1 | 104.6° | 107.7° |
| CD2 | CE2 | CZ2 | 121.6° | 119.3° |
| CD2 | CE3 | CZ3 | 120.4° | 119.6° |
| CD2 | CE3 | HE3 | 119.8° | 120.2° |
| CN1 | NE1 | CE2 | 123.6° | 124.7° |
| NE1 | CN1 | HN1 | 109.4° | 109.5° |
| NE1 | CN1 | HN2 | 109.5° | 109.4° |
| NE1 | CN1 | HN3 | 109.5° | 109.5° |
| NE1 | CE2 | CZ2 | 133.8° | 133.0° |
| HN1 | CN1 | HN2 | 109.5° | 109.5° |
| HN1 | CN1 | HN3 | 109.4° | 109.5° |
| HN2 | CN1 | HN3 | 109.4° | 109.5° |
| CE2 | CZ2 | CH2 | 119.5° | 119.9° |
| CE2 | CZ2 | HZ2 | 120.2° | 120.0° |
| CZ3 | CE3 | HE3 | 119.8° | 120.2° |
| CE3 | CZ3 | CH2 | 120.4° | 120.3° |
| CE3 | CZ3 | HZ3 | 119.8° | 119.8° |
| CH2 | CZ2 | HZ2 | 120.3° | 120.1° |
| CZ2 | CH2 | CZ3 | 119.9° | 120.7° |
| CZ2 | CH2 | HH2 | 120.1° | 119.7° |
| CH2 | CZ3 | HZ3 | 119.8° | 119.9° |
| CZ3 | CH2 | HH2 | 120.0° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | CO | CM | CA | 179.8° | 180.0° |
| O1 | CO | CM | HM1 | 44.2° | 90.0° |
| O1 | CO | CM | HM2 | 164.2° | 30.0° |
| O1 | CO | CM | HM3 | 75.8° | 150.0° |
| O1 | CO | CA | CB | 180.0° | 0.0° |
| O1 | CO | CA | HA | 0.0° | 180.0° |
| CO | CM | HM1 | HM2 | 120.0° | 120.0° |
| CO | CM | HM1 | HM3 | 120.0° | 120.0° |
| CO | CM | HM2 | HM3 | 120.0° | 120.0° |
| CM | CO | CA | CB | 0.2° | 180.0° |
| CM | CO | CA | HA | 179.8° | 0.0° |
| CA | CO | CM | HM1 | 135.6° | 90.0° |
| CA | CO | CM | HM2 | 15.6° | 150.0° |
| CA | CO | CM | HM3 | 104.4° | 30.0° |
| CO | CA | CB | HA | 180.0° | 180.0° |
| CO | CA | CB | CG | 179.9° | 180.0° |
| CO | CA | CB | HB | 0.1° | 0.0° |
| HM1 | CM | HM2 | HM3 | 120.0° | 120.0° |
| CA | CB | CG | HB | 180.0° | 180.0° |
| CA | CB | CG | CD1 | 8.4° | 0.0° |
| CA | CB | CG | CD2 | 171.3° | 180.0° |
| HA | CA | CB | CG | 0.1° | 0.0° |
| HA | CA | CB | HB | 179.9° | 180.0° |
| CB | CG | CD1 | CD2 | 179.8° | 180.0° |
| CB | CG | CD1 | NE1 | 180.0° | 180.0° |
| CB | CG | CD1 | HD1 | 0.0° | 0.0° |
| CB | CG | CD2 | CE2 | 179.9° | 179.8° |
| CB | CG | CD2 | CE3 | 0.1° | 0.1° |
| HB | CB | CG | CD1 | 171.6° | 180.0° |
| HB | CB | CG | CD2 | 8.7° | 0.0° |
| CG | CD1 | NE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.3° |
| CD1 | CG | CD2 | CE3 | 179.8° | 179.9° |
| CG | CD1 | NE1 | CN1 | 179.9° | 180.0° |
| CG | CD1 | NE1 | CE2 | 0.2° | 0.3° |
| CD2 | CG | CD1 | NE1 | 0.2° | 0.0° |
| CD2 | CG | CD1 | HD1 | 179.8° | 180.0° |
| CG | CD2 | CE2 | CE3 | 180.0° | 179.7° |
| CG | CD2 | CE2 | NE1 | 0.0° | 0.5° |
| CG | CD2 | CE2 | CZ2 | 179.9° | 179.6° |
| CG | CD2 | CE3 | CZ3 | 179.9° | 179.9° |
| CG | CD2 | CE3 | HE3 | 0.1° | 0.2° |
| CD1 | NE1 | CE2 | CD2 | 0.1° | 0.5° |
| CD1 | NE1 | CN1 | CE2 | 179.9° | 179.6° |
| CD1 | NE1 | CN1 | HN1 | 14.2° | 90.1° |
| CD1 | NE1 | CN1 | HN2 | 134.2° | 150.0° |
| CD1 | NE1 | CN1 | HN3 | 105.8° | 30.0° |
| CD1 | NE1 | CE2 | CZ2 | 180.0° | 179.5° |
| HD1 | CD1 | NE1 | CN1 | 0.1° | 0.1° |
| HD1 | CD1 | NE1 | CE2 | 179.8° | 179.7° |
| CD2 | CE2 | NE1 | CN1 | 180.0° | 179.8° |
| CD2 | CE2 | NE1 | CZ2 | 179.9° | 179.0° |
| CE2 | CD2 | CE3 | CZ3 | 0.1° | 0.3° |
| CE2 | CD2 | CE3 | HE3 | 179.9° | 179.8° |
| CD2 | CE2 | CZ2 | CH2 | 0.1° | 0.7° |
| CD2 | CE2 | CZ2 | HZ2 | 179.9° | 179.7° |
| CE3 | CD2 | CE2 | NE1 | 180.0° | 179.9° |
| CE3 | CD2 | CE2 | CZ2 | 0.1° | 0.7° |
| CD2 | CE3 | CZ3 | HE3 | 180.0° | 179.9° |
| CD2 | CE3 | CZ3 | CH2 | 0.1° | 0.0° |
| CD2 | CE3 | CZ3 | HZ3 | 179.9° | 180.0° |
| NE1 | CN1 | HN1 | HN2 | 120.0° | 119.9° |
| NE1 | CN1 | HN1 | HN3 | 120.0° | 120.1° |
| NE1 | CN1 | HN2 | HN3 | 120.0° | 120.0° |
| CN1 | NE1 | CE2 | CZ2 | 0.1° | 0.8° |
| CE2 | NE1 | CN1 | HN1 | 165.7° | 90.3° |
| CE2 | NE1 | CN1 | HN2 | 45.7° | 29.7° |
| CE2 | NE1 | CN1 | HN3 | 74.3° | 149.7° |
| NE1 | CE2 | CZ2 | CH2 | 180.0° | 179.6° |
| NE1 | CE2 | CZ2 | HZ2 | 0.0° | 0.8° |
| HN1 | CN1 | HN2 | HN3 | 120.0° | 120.0° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 179.6° |
| CE2 | CZ2 | CH2 | CZ3 | 0.0° | 0.3° |
| CE2 | CZ2 | CH2 | HH2 | 180.0° | 179.7° |
| CE3 | CZ3 | CH2 | CZ2 | 0.0° | 0.0° |
| CE3 | CZ3 | CH2 | HZ3 | 180.0° | 180.0° |
| CE3 | CZ3 | CH2 | HH2 | 180.0° | 180.0° |
| HE3 | CE3 | CZ3 | CH2 | 179.9° | 179.9° |
| HE3 | CE3 | CZ3 | HZ3 | 0.1° | 0.1° |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | HZ3 | 180.0° | 180.0° |
| HZ2 | CZ2 | CH2 | CZ3 | 180.0° | 180.0° |
| HZ2 | CZ2 | CH2 | HH2 | 0.0° | 0.0° |
| HZ3 | CZ3 | CH2 | HH2 | 0.0° | 0.0° |
