T01
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OXT | C | doub | 1.21Å | 1.24Å | |
O | C | sing | 1.34Å | 1.26Å | |
C | CA | sing | 1.51Å | 1.53Å | |
OAJ | CBC | doub | 1.21Å | 1.29Å | |
OAH | CBA | doub | 1.21Å | 1.26Å | |
CAN | CAP | doub | 1.38Å | 1.41Å | Aromatic |
CAN | CBG | sing | 1.39Å | 1.41Å | Aromatic |
CAP | CBH | sing | 1.40Å | 1.41Å | Aromatic |
CBA | OAA | sing | 1.34Å | 1.26Å | |
CBA | CAR | sing | 1.51Å | 1.56Å | |
CBC | OAC | sing | 1.34Å | 1.28Å | |
CBC | CBJ | sing | 1.51Å | 1.56Å | |
N | CA | sing | 1.47Å | 1.49Å | |
N | CBF | sing | 1.35Å | 1.34Å | |
CA | CB | sing | 1.53Å | 1.55Å | |
CB | CG | sing | 1.53Å | 1.54Å | |
CAR | CAT | sing | 1.53Å | 1.57Å | |
CAT | CBJ | sing | 1.53Å | 1.60Å | |
CBG | FAM | sing | 1.35Å | 1.35Å | |
CBG | CAO | doub | 1.39Å | 1.39Å | Aromatic |
CBH | CBF | sing | 1.48Å | 1.56Å | |
CBH | CAQ | doub | 1.40Å | 1.40Å | Aromatic |
CBJ | NAY | sing | 1.47Å | 1.49Å | |
CBF | OAF | doub | 1.21Å | 1.25Å | |
CG | CD | sing | 1.51Å | 1.52Å | |
CAO | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
OAL | PBL | doub | 1.48Å | 1.58Å | |
NAY | PBL | sing | 1.68Å | 1.66Å | |
CD | OE1 | doub | 1.21Å | 1.25Å | |
CD | NE2 | sing | 1.35Å | 1.36Å | |
CAV | CBK | sing | 1.53Å | 1.54Å | |
CAV | OAZ | sing | 1.43Å | 1.43Å | |
PBL | OAZ | sing | 1.61Å | 1.60Å | |
PBL | OAG | sing | 1.61Å | 1.56Å | |
CBK | NE2 | sing | 1.47Å | 1.49Å | |
CBK | CBD | sing | 1.51Å | 1.55Å | |
CBD | OAD | doub | 1.21Å | 1.24Å | |
CBD | OAK | sing | 1.34Å | 1.25Å | |
CAP | H1 | sing | 1.08Å | 1.08Å | |
CAN | H2 | sing | 1.08Å | 1.08Å | |
CAO | H3 | sing | 1.08Å | 1.08Å | |
CAQ | H4 | sing | 1.08Å | 1.08Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
CA | H6 | sing | 1.09Å | 1.10Å | |
O | H7 | sing | 0.97Å | 0.95Å | |
CB | H8 | sing | 1.09Å | 1.10Å | |
CB | H9 | sing | 1.09Å | 1.10Å | |
CG | H10 | sing | 1.09Å | 1.10Å | |
CG | H11 | sing | 1.09Å | 1.10Å | |
NE2 | H12 | sing | 0.97Å | 1.00Å | |
CBK | H13 | sing | 1.09Å | 1.10Å | |
OAK | H14 | sing | 0.97Å | 0.95Å | |
CAV | H15 | sing | 1.09Å | 1.10Å | |
CAV | H16 | sing | 1.09Å | 1.10Å | |
OAG | H17 | sing | 0.97Å | 0.95Å | |
NAY | H18 | sing | 1.01Å | 1.00Å | |
CBJ | H19 | sing | 1.09Å | 1.10Å | |
OAC | H20 | sing | 0.97Å | 0.95Å | |
CAT | H21 | sing | 1.09Å | 1.10Å | |
CAT | H22 | sing | 1.09Å | 1.10Å | |
CAR | H23 | sing | 1.09Å | 1.10Å | |
CAR | H24 | sing | 1.09Å | 1.10Å | |
OAA | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OXT | C | O | 126.0° | 120.0° |
OXT | C | CA | 113.9° | 120.0° |
O | C | CA | 119.8° | 120.0° |
C | O | H7 | 109.5° | 117.0° |
C | CA | N | 107.5° | 109.4° |
C | CA | CB | 103.2° | 109.5° |
C | CA | H6 | 111.4° | 109.4° |
OAJ | CBC | OAC | 125.5° | 120.0° |
OAJ | CBC | CBJ | 114.1° | 120.0° |
OAH | CBA | OAA | 124.3° | 120.0° |
OAH | CBA | CAR | 118.6° | 120.0° |
CAP | CAN | CBG | 119.0° | 120.1° |
CAN | CAP | CBH | 118.8° | 119.9° |
CAN | CAP | H1 | 120.6° | 120.0° |
CAP | CAN | H2 | 120.5° | 120.0° |
CAN | CBG | FAM | 123.0° | 119.8° |
CAN | CBG | CAO | 121.0° | 120.2° |
CBG | CAN | H2 | 120.5° | 119.9° |
CAP | CBH | CBF | 125.5° | 120.1° |
CAP | CBH | CAQ | 121.0° | 119.8° |
CBH | CAP | H1 | 120.6° | 120.1° |
OAA | CBA | CAR | 117.1° | 120.0° |
CBA | OAA | H25 | 109.5° | 117.0° |
CBA | CAR | CAT | 111.1° | 109.5° |
CBA | CAR | H23 | 109.1° | 109.5° |
CBA | CAR | H24 | 109.1° | 109.5° |
OAC | CBC | CBJ | 120.0° | 120.0° |
CBC | OAC | H20 | 109.5° | 117.0° |
CBC | CBJ | CAT | 108.5° | 109.5° |
CBC | CBJ | NAY | 113.5° | 109.5° |
CBC | CBJ | H19 | 107.5° | 109.5° |
CA | N | CBF | 124.3° | 120.0° |
N | CA | CB | 111.1° | 109.5° |
CA | N | H5 | 117.8° | 120.0° |
N | CA | H6 | 112.0° | 109.5° |
N | CBF | CBH | 117.3° | 120.0° |
N | CBF | OAF | 124.0° | 120.0° |
CBF | N | H5 | 117.8° | 120.0° |
CA | CB | CG | 116.4° | 109.5° |
CB | CA | H6 | 111.2° | 109.5° |
CA | CB | H8 | 107.7° | 109.5° |
CA | CB | H9 | 107.7° | 109.4° |
CB | CG | CD | 107.3° | 109.5° |
CG | CB | H8 | 107.7° | 109.5° |
CG | CB | H9 | 107.7° | 109.5° |
CB | CG | H10 | 110.0° | 109.5° |
CB | CG | H11 | 110.0° | 109.5° |
CAR | CAT | CBJ | 108.6° | 109.5° |
CAR | CAT | H21 | 109.7° | 109.5° |
CAR | CAT | H22 | 109.7° | 109.4° |
CAT | CAR | H23 | 109.0° | 109.5° |
CAT | CAR | H24 | 109.0° | 109.5° |
CAT | CBJ | NAY | 111.8° | 109.5° |
CAT | CBJ | H19 | 107.0° | 109.5° |
CBJ | CAT | H21 | 109.7° | 109.5° |
CBJ | CAT | H22 | 109.7° | 109.5° |
FAM | CBG | CAO | 115.9° | 119.9° |
CBG | CAO | CAQ | 120.1° | 120.2° |
CBG | CAO | H3 | 120.0° | 119.9° |
CBF | CBH | CAQ | 113.5° | 120.1° |
CBH | CBF | OAF | 118.6° | 120.0° |
CBH | CAQ | CAO | 120.1° | 119.8° |
CBH | CAQ | H4 | 120.0° | 120.1° |
CBJ | NAY | PBL | 117.6° | 111.0° |
CBJ | NAY | H18 | 107.4° | 111.0° |
NAY | CBJ | H19 | 108.3° | 109.5° |
CG | CD | OE1 | 118.6° | 119.9° |
CG | CD | NE2 | 116.2° | 120.0° |
CD | CG | H10 | 110.0° | 109.4° |
CD | CG | H11 | 110.0° | 109.5° |
CAQ | CAO | H3 | 119.9° | 119.9° |
CAO | CAQ | H4 | 120.0° | 120.1° |
OAL | PBL | NAY | 107.8° | 109.4° |
OAL | PBL | OAZ | 105.4° | 109.4° |
OAL | PBL | OAG | 110.1° | 109.5° |
NAY | PBL | OAZ | 105.2° | 109.5° |
NAY | PBL | OAG | 117.9° | 109.5° |
PBL | NAY | H18 | 107.4° | 111.0° |
OE1 | CD | NE2 | 124.6° | 120.0° |
CD | NE2 | CBK | 126.6° | 120.0° |
CD | NE2 | H12 | 116.7° | 120.0° |
CBK | CAV | OAZ | 107.9° | 109.5° |
CAV | CBK | NE2 | 113.8° | 109.5° |
CAV | CBK | CBD | 109.1° | 109.5° |
CAV | CBK | H13 | 110.3° | 109.5° |
CBK | CAV | H15 | 109.8° | 109.5° |
CBK | CAV | H16 | 109.9° | 109.5° |
CAV | OAZ | PBL | 121.7° | 123.0° |
OAZ | CAV | H15 | 109.9° | 109.5° |
OAZ | CAV | H16 | 109.9° | 109.4° |
OAZ | PBL | OAG | 109.7° | 109.5° |
PBL | OAG | H17 | 109.5° | 114.0° |
NE2 | CBK | CBD | 102.3° | 109.5° |
CBK | NE2 | H12 | 116.7° | 120.0° |
NE2 | CBK | H13 | 110.9° | 109.4° |
CBK | CBD | OAD | 116.7° | 120.0° |
CBK | CBD | OAK | 117.2° | 120.0° |
CBD | CBK | H13 | 110.1° | 109.5° |
OAD | CBD | OAK | 126.1° | 120.0° |
CBD | OAK | H14 | 109.5° | 117.0° |
H8 | CB | H9 | 109.5° | 109.5° |
H10 | CG | H11 | 109.5° | 109.5° |
H15 | CAV | H16 | 109.5° | 109.5° |
H21 | CAT | H22 | 109.4° | 109.5° |
H23 | CAR | H24 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OXT | C | O | CA | 174.8° | 180.0° |
OXT | C | CA | N | 37.6° | 0.0° |
OXT | C | CA | CB | 79.9° | 120.0° |
OXT | C | CA | H6 | 160.7° | 120.0° |
OXT | C | O | H7 | 0.0° | 0.0° |
O | C | CA | N | 147.0° | 180.0° |
O | C | CA | CB | 95.5° | 60.0° |
O | C | CA | H6 | 23.9° | 60.0° |
C | CA | N | CB | 112.3° | 120.0° |
C | CA | N | H6 | 122.7° | 120.0° |
C | CA | N | CBF | 158.7° | 85.0° |
C | CA | CB | H6 | 119.5° | 120.0° |
C | CA | CB | CG | 162.7° | 175.0° |
C | CA | N | H5 | 21.3° | 95.0° |
CA | C | O | H7 | 174.8° | 180.0° |
C | CA | CB | H8 | 41.7° | 65.0° |
C | CA | CB | H9 | 76.3° | 55.0° |
OAJ | CBC | OAC | CBJ | 172.8° | 180.0° |
OAJ | CBC | CBJ | CAT | 76.5° | 120.0° |
OAJ | CBC | CBJ | NAY | 158.6° | 0.0° |
OAJ | CBC | CBJ | H19 | 38.9° | 120.0° |
OAJ | CBC | OAC | H20 | 0.0° | 0.0° |
OAH | CBA | OAA | CAR | 179.7° | 179.9° |
OAH | CBA | CAR | CAT | 19.5° | 0.0° |
OAH | CBA | CAR | H23 | 100.8° | 120.0° |
OAH | CBA | CAR | H24 | 139.7° | 120.0° |
OAH | CBA | OAA | H25 | 0.0° | 0.0° |
CAP | CAN | CBG | H2 | 180.0° | 180.0° |
CAN | CAP | CBH | H1 | 180.0° | 179.7° |
CAP | CAN | CBG | FAM | 179.9° | 180.0° |
CAP | CAN | CBG | CAO | 1.5° | 0.0° |
CAN | CAP | CBH | CBF | 179.7° | 179.7° |
CAN | CAP | CBH | CAQ | 0.4° | 0.0° |
CBG | CAN | CAP | CBH | 1.9° | 0.0° |
CAN | CBG | FAM | CAO | 178.5° | 180.0° |
CAN | CBG | CAO | CAQ | 0.5° | 0.0° |
CBG | CAN | CAP | H1 | 178.1° | 179.7° |
CAN | CBG | CAO | H3 | 179.5° | 180.0° |
CAP | CBH | CBF | N | 26.2° | 180.0° |
CAP | CBH | CBF | CAQ | 179.9° | 179.7° |
CAP | CBH | CBF | OAF | 156.7° | 0.0° |
CAP | CBH | CAQ | CAO | 1.5° | 0.0° |
CBH | CAP | CAN | H2 | 178.1° | 180.0° |
CAP | CBH | CAQ | H4 | 178.5° | 180.0° |
OAA | CBA | CAR | CAT | 160.8° | 180.0° |
OAA | CBA | CAR | H23 | 78.9° | 60.1° |
OAA | CBA | CAR | H24 | 40.6° | 59.9° |
CBA | CAR | CAT | H23 | 120.3° | 120.0° |
CBA | CAR | CAT | H24 | 120.2° | 120.1° |
CBA | CAR | CAT | CBJ | 168.6° | 180.0° |
CBA | CAR | CAT | H21 | 71.5° | 60.0° |
CBA | CAR | CAT | H22 | 48.7° | 60.0° |
CBA | CAR | H23 | H24 | 119.2° | 120.0° |
CAR | CBA | OAA | H25 | 179.6° | 180.0° |
OAC | CBC | CBJ | CAT | 97.1° | 60.0° |
OAC | CBC | CBJ | NAY | 27.8° | 180.0° |
OAC | CBC | CBJ | H19 | 147.5° | 60.0° |
CBC | CBJ | CAT | CAR | 67.0° | 175.0° |
CBC | CBJ | CAT | NAY | 125.9° | 120.0° |
CBC | CBJ | CAT | H19 | 115.7° | 120.0° |
CBC | CBJ | NAY | H19 | 119.2° | 120.0° |
CBC | CBJ | NAY | PBL | 77.5° | 95.0° |
CBC | CBJ | NAY | H18 | 43.7° | 29.0° |
CBJ | CBC | OAC | H20 | 172.8° | 180.0° |
CBC | CBJ | CAT | H21 | 173.1° | 65.0° |
CBC | CBJ | CAT | H22 | 52.9° | 55.0° |
CA | N | CBF | H5 | 180.0° | 180.0° |
N | CA | CB | H6 | 125.5° | 120.0° |
N | CA | CB | CG | 47.7° | 65.0° |
CA | N | CBF | CBH | 174.5° | 180.0° |
CA | N | CBF | OAF | 2.5° | 0.0° |
N | CA | CB | H8 | 73.3° | 55.0° |
N | CA | CB | H9 | 168.7° | 175.0° |
CBF | N | CA | CB | 89.0° | 155.0° |
N | CBF | CBH | OAF | 177.1° | 180.0° |
N | CBF | CBH | CAQ | 153.9° | 0.3° |
CBF | N | CA | H6 | 36.0° | 35.0° |
CA | CB | CG | H8 | 121.0° | 120.0° |
CA | CB | CG | H9 | 121.0° | 120.0° |
CA | CB | CG | CD | 82.4° | 179.9° |
CB | CA | N | H5 | 91.0° | 25.0° |
CA | CB | H8 | H9 | 116.9° | 120.0° |
CA | CB | CG | H10 | 37.3° | 60.0° |
CA | CB | CG | H11 | 157.9° | 60.0° |
CB | CG | CD | H10 | 119.7° | 120.0° |
CB | CG | CD | H11 | 119.7° | 120.0° |
CB | CG | CD | OE1 | 14.2° | 0.0° |
CB | CG | CD | NE2 | 157.3° | 180.0° |
CG | CB | CA | H6 | 77.8° | 55.0° |
CG | CB | H8 | H9 | 116.9° | 120.0° |
CB | CG | H10 | H11 | 121.0° | 120.0° |
CAR | CAT | CBJ | H21 | 119.9° | 120.1° |
CAR | CAT | CBJ | H22 | 119.9° | 120.0° |
CAR | CAT | CBJ | NAY | 58.9° | 65.0° |
CAR | CAT | CBJ | H19 | 177.3° | 55.0° |
CAR | CAT | H21 | H22 | 120.4° | 120.0° |
CAT | CAR | H23 | H24 | 119.2° | 119.9° |
CAT | CBJ | NAY | H19 | 117.7° | 120.0° |
CAT | CBJ | NAY | PBL | 159.4° | 145.0° |
CAT | CBJ | NAY | H18 | 79.4° | 91.1° |
CBJ | CAT | H21 | H22 | 120.4° | 120.0° |
CBJ | CAT | CAR | H23 | 48.4° | 60.0° |
CBJ | CAT | CAR | H24 | 71.1° | 60.0° |
FAM | CBG | CAO | CAQ | 178.1° | 180.0° |
FAM | CBG | CAN | H2 | 0.0° | 0.0° |
FAM | CBG | CAO | H3 | 1.9° | 0.0° |
CBG | CAO | CAQ | CBH | 2.0° | 0.0° |
CBG | CAO | CAQ | H3 | 180.0° | 180.0° |
CAO | CBG | CAN | H2 | 178.5° | 180.0° |
CBG | CAO | CAQ | H4 | 178.0° | 179.9° |
CBF | CBH | CAQ | CAO | 178.4° | 179.7° |
CBF | CBH | CAP | H1 | 0.3° | 0.0° |
CBF | CBH | CAQ | H4 | 1.6° | 0.4° |
CBH | CBF | N | H5 | 5.5° | 0.0° |
CAQ | CBH | CBF | OAF | 23.2° | 179.7° |
CBH | CAQ | CAO | H4 | 180.0° | 179.9° |
CAQ | CBH | CAP | H1 | 179.6° | 179.7° |
CBH | CAQ | CAO | H3 | 178.0° | 180.0° |
CBJ | NAY | PBL | OAL | 22.2° | 180.0° |
CBJ | NAY | PBL | H18 | 121.2° | 123.9° |
CBJ | NAY | PBL | OAZ | 134.3° | 60.0° |
CBJ | NAY | PBL | OAG | 103.0° | 60.0° |
NAY | CBJ | CAT | H21 | 60.9° | 55.0° |
NAY | CBJ | CAT | H22 | 178.8° | 175.0° |
OAF | CBF | N | H5 | 177.6° | 180.0° |
CG | CD | OE1 | NE2 | 170.8° | 180.0° |
CG | CD | NE2 | CBK | 13.7° | 179.9° |
CD | CG | CB | H8 | 156.6° | 60.0° |
CD | CG | CB | H9 | 38.6° | 60.0° |
CD | CG | H10 | H11 | 121.0° | 120.0° |
CG | CD | NE2 | H12 | 166.3° | 0.1° |
OAL | PBL | NAY | OAZ | 112.1° | 119.9° |
OAL | PBL | NAY | OAG | 125.2° | 120.0° |
OAL | PBL | OAZ | CAV | 67.1° | 50.0° |
OAL | PBL | OAZ | OAG | 118.5° | 120.0° |
OAL | PBL | OAG | H17 | 0.0° | 180.0° |
OAL | PBL | NAY | H18 | 98.9° | 56.1° |
NAY | PBL | OAZ | CAV | 46.6° | 69.9° |
NAY | PBL | OAZ | OAG | 127.7° | 120.0° |
NAY | PBL | OAG | H17 | 124.1° | 60.0° |
PBL | NAY | CBJ | H19 | 41.7° | 25.0° |
OE1 | CD | NE2 | CBK | 175.4° | 0.0° |
OE1 | CD | CG | H10 | 105.4° | 120.0° |
OE1 | CD | CG | H11 | 133.9° | 120.0° |
OE1 | CD | NE2 | H12 | 4.6° | 180.0° |
CD | NE2 | CBK | CAV | 89.6° | 155.0° |
CD | NE2 | CBK | H12 | 180.0° | 180.0° |
CD | NE2 | CBK | CBD | 152.8° | 85.0° |
NE2 | CD | CG | H10 | 83.0° | 60.0° |
NE2 | CD | CG | H11 | 37.6° | 60.0° |
CD | NE2 | CBK | H13 | 35.4° | 35.0° |
CBK | CAV | OAZ | H15 | 119.7° | 120.0° |
CBK | CAV | OAZ | H16 | 119.8° | 120.0° |
CBK | CAV | OAZ | PBL | 165.1° | 180.0° |
CAV | CBK | NE2 | CBD | 117.6° | 120.0° |
CAV | CBK | NE2 | H13 | 125.0° | 120.0° |
CAV | CBK | CBD | H13 | 121.2° | 120.0° |
CAV | CBK | CBD | OAD | 69.2° | 120.0° |
CAV | CBK | CBD | OAK | 110.1° | 59.9° |
CAV | CBK | NE2 | H12 | 90.4° | 25.0° |
CBK | CAV | H15 | H16 | 120.7° | 120.0° |
CAV | OAZ | PBL | OAG | 174.4° | 170.0° |
OAZ | CAV | CBK | NE2 | 73.9° | 65.0° |
OAZ | CAV | CBK | CBD | 39.7° | 55.0° |
OAZ | CAV | CBK | H13 | 160.8° | 175.1° |
OAZ | CAV | H15 | H16 | 120.7° | 119.9° |
PBL | OAZ | CAV | H15 | 75.1° | 59.9° |
PBL | OAZ | CAV | H16 | 45.4° | 60.0° |
OAZ | PBL | OAG | H17 | 115.6° | 60.0° |
OAZ | PBL | NAY | H18 | 13.2° | 176.0° |
OAG | PBL | NAY | H18 | 135.8° | 63.9° |
NE2 | CBK | CBD | H13 | 117.9° | 120.0° |
NE2 | CBK | CBD | OAD | 169.9° | 0.0° |
NE2 | CBK | CBD | OAK | 10.8° | 179.9° |
NE2 | CBK | CAV | H15 | 166.4° | 175.0° |
NE2 | CBK | CAV | H16 | 45.9° | 55.0° |
CBK | CBD | OAD | OAK | 179.2° | 179.9° |
CBD | CBK | NE2 | H12 | 27.2° | 95.0° |
CBK | CBD | OAK | H14 | 179.2° | 180.0° |
CBD | CBK | CAV | H15 | 80.1° | 65.0° |
CBD | CBK | CAV | H16 | 159.5° | 175.0° |
OAD | CBD | CBK | H13 | 51.9° | 120.0° |
OAD | CBD | OAK | H14 | 0.0° | 0.0° |
OAK | CBD | CBK | H13 | 128.8° | 60.1° |
H1 | CAP | CAN | H2 | 1.9° | 0.3° |
H3 | CAO | CAQ | H4 | 2.0° | 0.0° |
H5 | N | CA | H6 | 144.1° | 145.0° |
H6 | CA | CB | H8 | 161.2° | 175.0° |
H6 | CA | CB | H9 | 43.2° | 65.0° |
H8 | CB | CG | H10 | 83.7° | 180.0° |
H8 | CB | CG | H11 | 37.0° | 60.0° |
H9 | CB | CG | H10 | 158.3° | 60.0° |
H9 | CB | CG | H11 | 81.0° | 180.0° |
H12 | NE2 | CBK | H13 | 144.6° | 145.0° |
H13 | CBK | CAV | H15 | 41.1° | 55.0° |
H13 | CBK | CAV | H16 | 79.4° | 65.0° |
H18 | NAY | CBJ | H19 | 162.9° | 148.9° |
H19 | CBJ | CAT | H21 | 57.5° | 175.0° |
H19 | CBJ | CAT | H22 | 62.8° | 65.0° |
H21 | CAT | CAR | H23 | 168.3° | 180.0° |
H21 | CAT | CAR | H24 | 48.8° | 60.1° |
H22 | CAT | CAR | H23 | 71.5° | 60.0° |
H22 | CAT | CAR | H24 | 169.0° | 179.9° |