2VD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CZ | CE1 | doub | 1.38Å | 1.39Å | Aromatic |
CZ | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
CE1 | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
CE2 | CD2 | doub | 1.38Å | 1.40Å | Aromatic |
OAQ | CAP | doub | 1.21Å | 1.23Å | |
CD1 | CG | doub | 1.38Å | 1.40Å | Aromatic |
CAO | CAP | sing | 1.51Å | 1.55Å | |
CAO | NAG | sing | 1.46Å | 1.49Å | |
CD2 | CG | sing | 1.38Å | 1.40Å | Aromatic |
CAP | N | sing | 1.35Å | 1.35Å | |
CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
CAC | CAD | sing | 1.39Å | 1.35Å | Aromatic |
CG | CB | sing | 1.51Å | 1.41Å | |
NAG | CAD | sing | 1.36Å | 1.33Å | Aromatic |
NAG | CAH | sing | 1.37Å | 1.34Å | Aromatic |
CAB | CAA | sing | 1.39Å | 1.39Å | Aromatic |
CAD | CAE | doub | 1.42Å | 1.35Å | Aromatic |
N | CA | sing | 1.46Å | 1.48Å | |
CAH | CAJ | sing | 1.51Å | 1.43Å | |
CAH | CAI | doub | 1.35Å | 1.35Å | Aromatic |
CAJ | CAK | sing | 1.53Å | 1.50Å | |
CA | CB | sing | 1.53Å | 1.53Å | |
CA | C | sing | 1.51Å | 1.54Å | |
CAA | CAF | doub | 1.37Å | 1.40Å | Aromatic |
CAA | BR | sing | 1.89Å | 1.88Å | |
CAE | CAI | sing | 1.45Å | 1.36Å | Aromatic |
CAE | CAF | sing | 1.40Å | 1.36Å | Aromatic |
CAI | CAM | sing | 1.51Å | 1.41Å | |
CAK | CBD | sing | 1.51Å | 1.57Å | |
CAK | CAL | sing | 1.53Å | 1.51Å | |
OBE | CBD | doub | 1.21Å | 1.26Å | |
CBD | OBF | sing | 1.34Å | 1.25Å | |
C | O | doub | 1.21Å | 1.25Å | |
C | OXT | sing | 1.34Å | 1.25Å | |
CAM | CAL | sing | 1.53Å | 1.51Å | |
CAM | H1 | sing | 1.09Å | 1.10Å | |
CAM | H2 | sing | 1.09Å | 1.10Å | |
CAL | H3 | sing | 1.09Å | 1.10Å | |
CAL | H4 | sing | 1.09Å | 1.10Å | |
CAK | H5 | sing | 1.09Å | 1.10Å | |
OBF | H6 | sing | 0.97Å | 0.95Å | |
CAJ | H7 | sing | 1.09Å | 1.10Å | |
CAJ | H8 | sing | 1.09Å | 1.10Å | |
CAF | H9 | sing | 1.08Å | 1.08Å | |
CAB | H10 | sing | 1.08Å | 1.08Å | |
CAC | H11 | sing | 1.08Å | 1.08Å | |
CAO | H12 | sing | 1.09Å | 1.10Å | |
CAO | H13 | sing | 1.09Å | 1.10Å | |
N | H14 | sing | 0.97Å | 1.00Å | |
CA | H15 | sing | 1.09Å | 1.10Å | |
OXT | H16 | sing | 0.97Å | 0.95Å | |
CB | H17 | sing | 1.09Å | 1.10Å | |
CB | H18 | sing | 1.09Å | 1.10Å | |
CD1 | H19 | sing | 1.08Å | 1.08Å | |
CE1 | H20 | sing | 1.08Å | 1.08Å | |
CZ | H21 | sing | 1.08Å | 1.08Å | |
CE2 | H22 | sing | 1.08Å | 1.08Å | |
CD2 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CE1 | CZ | CE2 | 119.8° | 120.0° |
CZ | CE1 | CD1 | 120.1° | 120.0° |
CZ | CE1 | H20 | 120.0° | 120.0° |
CE1 | CZ | H21 | 120.1° | 120.0° |
CZ | CE2 | CD2 | 120.4° | 120.0° |
CE2 | CZ | H21 | 120.1° | 120.0° |
CZ | CE2 | H22 | 119.8° | 120.0° |
CE1 | CD1 | CG | 120.5° | 120.0° |
CE1 | CD1 | H19 | 119.8° | 120.0° |
CD1 | CE1 | H20 | 120.0° | 120.0° |
CE2 | CD2 | CG | 119.8° | 120.0° |
CD2 | CE2 | H22 | 119.8° | 120.0° |
CE2 | CD2 | H23 | 120.1° | 120.0° |
OAQ | CAP | CAO | 118.9° | 120.0° |
OAQ | CAP | N | 121.3° | 120.0° |
CD1 | CG | CD2 | 119.5° | 120.0° |
CD1 | CG | CB | 119.4° | 120.0° |
CG | CD1 | H19 | 119.8° | 120.0° |
CAP | CAO | NAG | 113.8° | 109.5° |
CAO | CAP | N | 119.7° | 120.0° |
CAP | CAO | H12 | 108.4° | 109.5° |
CAP | CAO | H13 | 108.4° | 109.4° |
CAO | NAG | CAD | 125.2° | 125.1° |
CAO | NAG | CAH | 124.9° | 125.1° |
NAG | CAO | H12 | 108.4° | 109.5° |
NAG | CAO | H13 | 108.4° | 109.4° |
CD2 | CG | CB | 121.1° | 120.0° |
CG | CD2 | H23 | 120.1° | 120.0° |
CAP | N | CA | 120.2° | 120.0° |
CAP | N | H14 | 119.9° | 119.9° |
CAB | CAC | CAD | 120.5° | 116.9° |
CAC | CAB | CAA | 118.9° | 122.3° |
CAC | CAB | H10 | 120.6° | 118.8° |
CAB | CAC | H11 | 119.8° | 121.6° |
CAC | CAD | NAG | 131.0° | 132.1° |
CAC | CAD | CAE | 121.5° | 120.6° |
CAD | CAC | H11 | 119.7° | 121.5° |
CG | CB | CA | 104.5° | 109.5° |
CG | CB | H17 | 110.7° | 109.5° |
CG | CB | H18 | 110.7° | 109.5° |
CAD | NAG | CAH | 109.9° | 109.8° |
NAG | CAD | CAE | 107.5° | 107.3° |
NAG | CAH | CAJ | 127.3° | 126.5° |
NAG | CAH | CAI | 106.7° | 109.8° |
CAB | CAA | CAF | 118.5° | 122.1° |
CAB | CAA | BR | 117.4° | 118.9° |
CAA | CAB | H10 | 120.5° | 118.9° |
CAD | CAE | CAI | 107.8° | 106.0° |
CAD | CAE | CAF | 119.8° | 121.3° |
N | CA | CB | 109.6° | 109.5° |
N | CA | C | 111.8° | 109.5° |
CA | N | H14 | 119.9° | 120.0° |
N | CA | H15 | 109.2° | 109.5° |
CAJ | CAH | CAI | 126.0° | 123.7° |
CAH | CAJ | CAK | 111.0° | 108.6° |
CAH | CAJ | H7 | 109.1° | 109.6° |
CAH | CAJ | H8 | 109.1° | 109.7° |
CAH | CAI | CAE | 108.1° | 107.1° |
CAH | CAI | CAM | 122.6° | 124.4° |
CAJ | CAK | CBD | 112.0° | 109.5° |
CAJ | CAK | CAL | 109.4° | 109.5° |
CAJ | CAK | H5 | 108.7° | 109.5° |
CAK | CAJ | H7 | 109.1° | 109.6° |
CAK | CAJ | H8 | 109.1° | 109.6° |
CB | CA | C | 109.3° | 109.5° |
CB | CA | H15 | 108.5° | 109.5° |
CA | CB | H17 | 110.7° | 109.5° |
CA | CB | H18 | 110.7° | 109.4° |
CA | C | O | 116.2° | 120.0° |
CA | C | OXT | 118.5° | 120.0° |
C | CA | H15 | 108.4° | 109.5° |
CAF | CAA | BR | 124.1° | 119.0° |
CAA | CAF | CAE | 120.9° | 116.8° |
CAA | CAF | H9 | 119.5° | 121.6° |
CAI | CAE | CAF | 132.4° | 132.7° |
CAE | CAI | CAM | 129.4° | 128.5° |
CAE | CAF | H9 | 119.6° | 121.6° |
CAI | CAM | CAL | 108.2° | 108.5° |
CAI | CAM | H1 | 109.8° | 109.6° |
CAI | CAM | H2 | 109.8° | 109.8° |
CBD | CAK | CAL | 110.2° | 109.5° |
CAK | CBD | OBE | 120.1° | 120.0° |
CAK | CBD | OBF | 115.9° | 120.0° |
CBD | CAK | H5 | 107.9° | 109.5° |
CAK | CAL | CAM | 110.3° | 109.3° |
CAK | CAL | H3 | 109.3° | 109.5° |
CAK | CAL | H4 | 109.3° | 109.5° |
CAL | CAK | H5 | 108.6° | 109.5° |
OBE | CBD | OBF | 124.0° | 120.0° |
CBD | OBF | H6 | 109.5° | 117.0° |
O | C | OXT | 125.3° | 120.0° |
C | OXT | H16 | 109.5° | 117.0° |
CAL | CAM | H1 | 109.8° | 109.7° |
CAL | CAM | H2 | 109.8° | 109.6° |
CAM | CAL | H3 | 109.3° | 109.5° |
CAM | CAL | H4 | 109.3° | 109.5° |
H1 | CAM | H2 | 109.5° | 109.6° |
H3 | CAL | H4 | 109.5° | 109.5° |
H7 | CAJ | H8 | 109.5° | 109.7° |
H12 | CAO | H13 | 109.4° | 109.4° |
H17 | CB | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CE1 | CZ | CE2 | H21 | 180.0° | 180.0° |
CZ | CE1 | CD1 | H20 | 180.0° | 179.9° |
CE1 | CZ | CE2 | CD2 | 0.5° | 0.2° |
CZ | CE1 | CD1 | CG | 0.2° | 0.1° |
CZ | CE1 | CD1 | H19 | 179.7° | 179.9° |
CE1 | CZ | CE2 | H22 | 179.5° | 180.0° |
CE2 | CZ | CE1 | CD1 | 0.4° | 0.1° |
CZ | CE2 | CD2 | H22 | 180.0° | 179.8° |
CZ | CE2 | CD2 | CG | 0.4° | 0.5° |
CE2 | CZ | CE1 | H20 | 179.5° | 180.0° |
CZ | CE2 | CD2 | H23 | 179.6° | 180.0° |
CE1 | CD1 | CG | H19 | 180.0° | 180.0° |
CE1 | CD1 | CG | CD2 | 0.1° | 0.2° |
CE1 | CD1 | CG | CB | 179.3° | 180.0° |
CD1 | CE1 | CZ | H21 | 179.6° | 179.9° |
CE2 | CD2 | CG | CD1 | 0.2° | 0.5° |
CE2 | CD2 | CG | H23 | 180.0° | 179.5° |
CE2 | CD2 | CG | CB | 179.2° | 179.7° |
CD2 | CE2 | CZ | H21 | 179.5° | 179.8° |
OAQ | CAP | CAO | N | 178.8° | 180.0° |
OAQ | CAP | CAO | NAG | 168.0° | 0.0° |
OAQ | CAP | N | CA | 0.8° | 0.0° |
OAQ | CAP | CAO | H12 | 47.3° | 120.0° |
OAQ | CAP | CAO | H13 | 71.4° | 120.0° |
OAQ | CAP | N | H14 | 179.2° | 180.0° |
CD1 | CG | CD2 | CB | 179.4° | 179.8° |
CD1 | CG | CB | CA | 82.2° | 90.0° |
CD1 | CG | CB | H17 | 158.6° | 30.0° |
CD1 | CG | CB | H18 | 37.0° | 150.0° |
CG | CD1 | CE1 | H20 | 179.7° | 180.0° |
CD1 | CG | CD2 | H23 | 179.8° | 180.0° |
CAP | CAO | NAG | H12 | 120.7° | 120.1° |
CAP | CAO | NAG | H13 | 120.7° | 120.0° |
CAP | CAO | NAG | CAD | 91.5° | 89.9° |
CAP | CAO | NAG | CAH | 89.1° | 90.0° |
CAO | CAP | N | CA | 179.6° | 180.0° |
CAP | CAO | H12 | H13 | 118.0° | 120.0° |
CAO | CAP | N | H14 | 0.4° | 0.0° |
NAG | CAO | CAP | N | 13.2° | 180.0° |
CAO | NAG | CAD | CAC | 1.1° | 0.1° |
CAO | NAG | CAD | CAH | 179.5° | 179.9° |
CAO | NAG | CAD | CAE | 179.8° | 179.9° |
CAO | NAG | CAH | CAJ | 0.5° | 0.1° |
CAO | NAG | CAH | CAI | 179.4° | 179.9° |
NAG | CAO | H12 | H13 | 118.0° | 120.0° |
CD2 | CG | CB | CA | 97.2° | 90.2° |
CD2 | CG | CB | H17 | 22.1° | 149.8° |
CD2 | CG | CB | H18 | 143.6° | 29.7° |
CD2 | CG | CD1 | H19 | 179.9° | 179.8° |
CG | CD2 | CE2 | H22 | 179.6° | 179.7° |
CAP | N | CA | H14 | 180.0° | 180.0° |
CAP | N | CA | CB | 115.3° | 155.0° |
CAP | N | CA | C | 123.3° | 85.0° |
N | CAP | CAO | H12 | 133.9° | 60.0° |
N | CAP | CAO | H13 | 107.4° | 60.0° |
CAP | N | CA | H15 | 3.4° | 35.0° |
CAB | CAC | CAD | H11 | 180.0° | 179.9° |
CAB | CAC | CAD | NAG | 179.3° | 179.9° |
CAC | CAB | CAA | H10 | 180.0° | 179.9° |
CAB | CAC | CAD | CAE | 0.2° | 0.1° |
CAC | CAB | CAA | CAF | 0.0° | 0.1° |
CAC | CAB | CAA | BR | 178.9° | 179.9° |
CAC | CAD | NAG | CAE | 179.1° | 180.0° |
CAC | CAD | NAG | CAH | 179.4° | 180.0° |
CAD | CAC | CAB | CAA | 0.3° | 0.1° |
CAC | CAD | CAE | CAI | 179.8° | 180.0° |
CAC | CAD | CAE | CAF | 0.2° | 0.0° |
CAD | CAC | CAB | H10 | 179.7° | 180.0° |
CG | CB | CA | N | 64.0° | 65.0° |
CG | CB | CA | H17 | 119.2° | 120.0° |
CG | CB | CA | H18 | 119.2° | 120.0° |
CG | CB | CA | C | 173.1° | 175.0° |
CG | CB | CA | H15 | 55.1° | 55.0° |
CG | CB | H17 | H18 | 122.3° | 120.0° |
CB | CG | CD1 | H19 | 0.8° | 0.0° |
CB | CG | CD2 | H23 | 0.8° | 0.2° |
CAD | NAG | CAH | CAJ | 179.0° | 180.0° |
CAD | NAG | CAH | CAI | 0.1° | 0.0° |
NAG | CAD | CAE | CAI | 0.5° | 0.1° |
NAG | CAD | CAE | CAF | 179.1° | 180.0° |
NAG | CAD | CAC | H11 | 0.7° | 0.0° |
CAD | NAG | CAO | H12 | 147.9° | 150.0° |
CAD | NAG | CAO | H13 | 29.2° | 30.0° |
CAH | NAG | CAD | CAE | 0.3° | 0.0° |
NAG | CAH | CAJ | CAI | 178.7° | 179.9° |
NAG | CAH | CAJ | CAK | 170.8° | 163.2° |
NAG | CAH | CAI | CAE | 0.4° | 0.0° |
NAG | CAH | CAI | CAM | 179.5° | 179.9° |
NAG | CAH | CAJ | H7 | 69.0° | 43.6° |
NAG | CAH | CAJ | H8 | 50.6° | 76.9° |
CAH | NAG | CAO | H12 | 31.5° | 30.1° |
CAH | NAG | CAO | H13 | 150.2° | 150.0° |
CAB | CAA | CAF | BR | 178.8° | 180.0° |
CAB | CAA | CAF | CAE | 0.4° | 0.0° |
CAB | CAA | CAF | H9 | 179.6° | 179.9° |
CAA | CAB | CAC | H11 | 179.7° | 180.0° |
CAD | CAE | CAI | CAH | 0.6° | 0.1° |
CAD | CAE | CAF | CAA | 0.5° | 0.0° |
CAD | CAE | CAI | CAF | 179.5° | 179.9° |
CAD | CAE | CAI | CAM | 179.3° | 179.9° |
CAD | CAE | CAF | H9 | 179.5° | 180.0° |
CAE | CAD | CAC | H11 | 179.8° | 180.0° |
N | CA | CB | C | 122.9° | 120.0° |
N | CA | CB | H15 | 119.1° | 120.0° |
N | CA | C | H15 | 120.4° | 120.0° |
N | CA | C | O | 174.7° | 0.0° |
N | CA | C | OXT | 6.0° | 180.0° |
N | CA | CB | H17 | 55.2° | 175.0° |
N | CA | CB | H18 | 176.8° | 55.0° |
CAH | CAJ | CAK | H7 | 120.2° | 119.7° |
CAH | CAJ | CAK | H8 | 120.2° | 119.9° |
CAJ | CAH | CAI | CAE | 179.4° | 180.0° |
CAJ | CAH | CAI | CAM | 0.6° | 0.0° |
CAH | CAJ | CAK | CBD | 161.7° | 170.2° |
CAH | CAJ | CAK | CAL | 39.3° | 50.2° |
CAH | CAJ | CAK | H5 | 79.1° | 69.8° |
CAH | CAJ | H7 | H8 | 119.3° | 120.5° |
CAI | CAH | CAJ | CAK | 7.9° | 16.8° |
CAH | CAI | CAE | CAM | 180.0° | 179.9° |
CAH | CAI | CAE | CAF | 178.9° | 180.0° |
CAH | CAI | CAM | CAL | 22.9° | 16.5° |
CAH | CAI | CAM | H1 | 96.9° | 136.3° |
CAH | CAI | CAM | H2 | 142.7° | 103.2° |
CAI | CAH | CAJ | H7 | 112.3° | 136.5° |
CAI | CAH | CAJ | H8 | 128.1° | 103.0° |
CAJ | CAK | CBD | CAL | 121.9° | 120.0° |
CAJ | CAK | CBD | H5 | 119.6° | 120.0° |
CAJ | CAK | CAL | H5 | 118.5° | 120.0° |
CAJ | CAK | CBD | OBE | 22.1° | 0.1° |
CAJ | CAK | CBD | OBF | 156.7° | 179.9° |
CAJ | CAK | CAL | CAM | 65.3° | 70.1° |
CAJ | CAK | CAL | H3 | 54.8° | 170.0° |
CAJ | CAK | CAL | H4 | 174.5° | 49.9° |
CAK | CAJ | H7 | H8 | 119.3° | 120.4° |
CB | CA | C | H15 | 118.1° | 120.0° |
CB | CA | C | O | 63.7° | 120.0° |
CB | CA | C | OXT | 115.5° | 60.0° |
CB | CA | N | H14 | 64.8° | 25.0° |
CA | CB | H17 | H18 | 122.4° | 120.0° |
CA | C | O | OXT | 179.2° | 180.0° |
C | CA | N | H14 | 56.6° | 95.0° |
CA | C | OXT | H16 | 179.1° | 180.0° |
C | CA | CB | H17 | 67.7° | 55.0° |
C | CA | CB | H18 | 53.9° | 65.0° |
CAA | CAF | CAE | CAI | 180.0° | 179.9° |
CAA | CAF | CAE | H9 | 180.0° | 179.9° |
CAF | CAA | CAB | H10 | 180.0° | 180.0° |
BR | CAA | CAF | CAE | 179.2° | 180.0° |
BR | CAA | CAF | H9 | 0.8° | 0.1° |
BR | CAA | CAB | H10 | 1.1° | 0.0° |
CAE | CAI | CAM | CAL | 157.1° | 163.4° |
CAE | CAI | CAM | H1 | 83.1° | 43.6° |
CAE | CAI | CAM | H2 | 37.3° | 76.9° |
CAI | CAE | CAF | H9 | 0.0° | 0.0° |
CAF | CAE | CAI | CAM | 1.1° | 0.1° |
CAI | CAM | CAL | CAK | 55.1° | 49.8° |
CAI | CAM | CAL | H1 | 119.8° | 119.7° |
CAI | CAM | CAL | H2 | 119.8° | 119.9° |
CAI | CAM | H1 | H2 | 120.6° | 120.6° |
CAI | CAM | CAL | H3 | 65.0° | 169.7° |
CAI | CAM | CAL | H4 | 175.2° | 70.2° |
CBD | CAK | CAL | H5 | 118.1° | 120.0° |
CAK | CBD | OBE | OBF | 178.7° | 180.0° |
CBD | CAK | CAL | CAM | 171.2° | 169.9° |
CBD | CAK | CAL | H3 | 68.7° | 50.0° |
CBD | CAK | CAL | H4 | 51.1° | 70.1° |
CAK | CBD | OBF | H6 | 178.7° | 180.0° |
CBD | CAK | CAJ | H7 | 41.5° | 70.1° |
CBD | CAK | CAJ | H8 | 78.0° | 50.3° |
CAL | CAK | CBD | OBE | 99.9° | 120.0° |
CAL | CAK | CBD | OBF | 81.4° | 60.0° |
CAK | CAL | CAM | H3 | 120.1° | 120.0° |
CAK | CAL | CAM | H4 | 120.1° | 120.0° |
CAK | CAL | CAM | H1 | 64.7° | 169.5° |
CAK | CAL | CAM | H2 | 174.9° | 70.1° |
CAK | CAL | H3 | H4 | 119.6° | 120.1° |
CAL | CAK | CAJ | H7 | 80.9° | 169.9° |
CAL | CAK | CAJ | H8 | 159.6° | 69.7° |
OBE | CBD | CAK | H5 | 141.7° | 120.0° |
OBE | CBD | OBF | H6 | 0.0° | 0.0° |
OBF | CBD | CAK | H5 | 37.1° | 60.0° |
O | C | CA | H15 | 54.4° | 120.0° |
O | C | OXT | H16 | 0.0° | 0.0° |
OXT | C | CA | H15 | 126.4° | 60.0° |
CAL | CAM | H1 | H2 | 120.6° | 120.4° |
CAM | CAL | H3 | H4 | 119.6° | 120.0° |
CAM | CAL | CAK | H5 | 53.2° | 49.9° |
H1 | CAM | CAL | H3 | 175.2° | 70.5° |
H1 | CAM | CAL | H4 | 55.4° | 49.5° |
H2 | CAM | CAL | H3 | 54.7° | 49.9° |
H2 | CAM | CAL | H4 | 65.0° | 169.9° |
H3 | CAL | CAK | H5 | 173.3° | 70.0° |
H4 | CAL | CAK | H5 | 67.0° | 169.9° |
H5 | CAK | CAJ | H7 | 160.7° | 49.9° |
H5 | CAK | CAJ | H8 | 41.1° | 170.3° |
H10 | CAB | CAC | H11 | 0.3° | 0.1° |
H14 | N | CA | H15 | 176.6° | 145.0° |
H15 | CA | CB | H17 | 174.3° | 65.0° |
H15 | CA | CB | H18 | 64.1° | 175.0° |
H19 | CD1 | CE1 | H20 | 0.3° | 0.0° |
H20 | CE1 | CZ | H21 | 0.5° | 0.0° |
H21 | CZ | CE2 | H22 | 0.5° | 0.0° |
H22 | CE2 | CD2 | H23 | 0.4° | 0.2° |