NZT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CAD | doub | 1.36Å | 1.38Å | Aromatic |
CAN | CBD | sing | 1.41Å | 1.39Å | Aromatic |
CAD | CAF | sing | 1.39Å | 1.40Å | Aromatic |
CAO | CBD | doub | 1.40Å | 1.38Å | Aromatic |
CAO | CAE | sing | 1.36Å | 1.39Å | Aromatic |
CBD | CBE | sing | 1.42Å | 1.41Å | Aromatic |
CAG | CAH | doub | 1.38Å | 1.39Å | Aromatic |
CAG | NAU | sing | 1.32Å | 1.40Å | Aromatic |
CAE | CAI | doub | 1.39Å | 1.38Å | Aromatic |
CAH | NAV | sing | 1.32Å | 1.39Å | Aromatic |
CAF | NAW | doub | 1.31Å | 1.40Å | Aromatic |
NAU | CAP | doub | 1.32Å | 1.41Å | Aromatic |
CBE | NAW | sing | 1.34Å | 1.33Å | Aromatic |
CBE | CBC | doub | 1.41Å | 1.38Å | Aromatic |
CAI | CBC | sing | 1.36Å | 1.38Å | Aromatic |
NAV | CBB | doub | 1.33Å | 1.35Å | Aromatic |
CAP | CBB | sing | 1.39Å | 1.41Å | Aromatic |
CBB | NBG | sing | 1.39Å | 1.35Å | |
CAS | NBG | sing | 1.47Å | 1.50Å | |
CAS | CAQ | sing | 1.53Å | 1.54Å | |
S1 | OAC | doub | 1.42Å | 1.51Å | |
S1 | NAX | sing | 1.66Å | 1.67Å | |
S1 | OAB | doub | 1.42Å | 1.53Å | |
NBG | CAT | sing | 1.47Å | 1.49Å | |
CAQ | NBF | sing | 1.47Å | 1.50Å | |
CAK | CAM | doub | 1.38Å | 1.40Å | Aromatic |
CAK | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
NAX | CAZ | sing | 1.39Å | 1.36Å | |
CAM | CBA | sing | 1.40Å | 1.41Å | Aromatic |
CAZ | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
CAT | CAR | sing | 1.53Å | 1.57Å | |
NBF | CAR | sing | 1.47Å | 1.52Å | |
NBF | CAY | sing | 1.35Å | 1.37Å | |
CBA | CAY | sing | 1.47Å | 1.42Å | |
CBA | CAL | doub | 1.40Å | 1.41Å | Aromatic |
CAJ | CAL | sing | 1.38Å | 1.41Å | Aromatic |
CAY | OAA | doub | 1.22Å | 1.23Å | |
S1 | CBC | sing | 1.76Å | 1.77Å | |
CAI | H1 | sing | 1.08Å | 1.08Å | |
CAE | H2 | sing | 1.08Å | 1.08Å | |
CAO | H3 | sing | 1.08Å | 1.08Å | |
CAN | H4 | sing | 1.08Å | 1.08Å | |
CAD | H5 | sing | 1.08Å | 1.08Å | |
CAF | H6 | sing | 1.08Å | 1.08Å | |
CAJ | H10 | sing | 1.08Å | 1.08Å | |
CAL | H11 | sing | 1.08Å | 1.08Å | |
CAK | H12 | sing | 1.08Å | 1.08Å | |
CAM | H13 | sing | 1.08Å | 1.08Å | |
CAQ | H14 | sing | 1.09Å | 1.10Å | |
CAQ | H15 | sing | 1.09Å | 1.10Å | |
CAS | H16 | sing | 1.09Å | 1.10Å | |
CAS | H17 | sing | 1.09Å | 1.10Å | |
CAR | H18 | sing | 1.09Å | 1.10Å | |
CAR | H19 | sing | 1.09Å | 1.10Å | |
CAT | H20 | sing | 1.09Å | 1.10Å | |
CAT | H21 | sing | 1.09Å | 1.10Å | |
CAH | H22 | sing | 1.08Å | 1.08Å | |
CAG | H23 | sing | 1.08Å | 1.08Å | |
CAP | H24 | sing | 1.08Å | 1.08Å | |
NAX | H7 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAD | CAN | CBD | 118.3° | 118.2° |
CAN | CAD | CAF | 119.9° | 120.0° |
CAD | CAN | H4 | 120.8° | 120.9° |
CAN | CAD | H5 | 120.1° | 120.1° |
CAN | CBD | CAO | 118.7° | 121.4° |
CAN | CBD | CBE | 120.9° | 119.0° |
CBD | CAN | H4 | 120.9° | 120.9° |
CAD | CAF | NAW | 121.0° | 121.7° |
CAF | CAD | H5 | 120.1° | 120.0° |
CAD | CAF | H6 | 119.5° | 119.2° |
CBD | CAO | CAE | 118.3° | 119.6° |
CAO | CBD | CBE | 120.4° | 119.6° |
CBD | CAO | H3 | 120.8° | 120.2° |
CAO | CAE | CAI | 121.0° | 120.9° |
CAO | CAE | H2 | 119.5° | 119.5° |
CAE | CAO | H3 | 120.8° | 120.2° |
CBD | CBE | NAW | 121.0° | 119.8° |
CBD | CBE | CBC | 120.4° | 119.1° |
CAH | CAG | NAU | 122.2° | 120.2° |
CAG | CAH | NAV | 118.9° | 120.1° |
CAG | CAH | H22 | 120.5° | 119.9° |
CAH | CAG | H23 | 118.9° | 119.9° |
CAG | NAU | CAP | 116.9° | 120.1° |
NAU | CAG | H23 | 118.9° | 119.9° |
CAE | CAI | CBC | 120.9° | 121.1° |
CAE | CAI | H1 | 119.6° | 119.5° |
CAI | CAE | H2 | 119.5° | 119.6° |
CAH | NAV | CBB | 121.4° | 119.9° |
NAV | CAH | H22 | 120.5° | 120.0° |
CAF | NAW | CBE | 118.9° | 121.3° |
NAW | CAF | H6 | 119.5° | 119.1° |
NAU | CAP | CBB | 120.6° | 119.9° |
NAU | CAP | H24 | 119.7° | 120.0° |
NAW | CBE | CBC | 118.6° | 121.1° |
CBE | CBC | CAI | 119.1° | 119.7° |
CBE | CBC | S1 | 120.2° | 120.1° |
CAI | CBC | S1 | 120.7° | 120.2° |
CBC | CAI | H1 | 119.5° | 119.4° |
NAV | CBB | CAP | 120.0° | 119.8° |
NAV | CBB | NBG | 117.2° | 120.1° |
CAP | CBB | NBG | 122.7° | 120.1° |
CBB | CAP | H24 | 119.7° | 120.1° |
CBB | NBG | CAS | 115.9° | 111.0° |
CBB | NBG | CAT | 126.2° | 110.9° |
NBG | CAS | CAQ | 108.0° | 109.3° |
CAS | NBG | CAT | 117.3° | 111.2° |
NBG | CAS | H16 | 109.9° | 109.5° |
NBG | CAS | H17 | 109.9° | 109.5° |
CAS | CAQ | NBF | 110.9° | 108.5° |
CAS | CAQ | H14 | 109.1° | 109.6° |
CAS | CAQ | H15 | 109.1° | 109.9° |
CAQ | CAS | H16 | 109.8° | 109.5° |
CAQ | CAS | H17 | 109.8° | 109.5° |
OAC | S1 | NAX | 109.4° | 106.4° |
OAC | S1 | OAB | 110.2° | 123.2° |
OAC | S1 | CBC | 105.1° | 106.4° |
NAX | S1 | OAB | 108.6° | 106.4° |
S1 | NAX | CAZ | 123.9° | 120.1° |
NAX | S1 | CBC | 112.8° | 107.2° |
S1 | NAX | H7 | 105.7° | 120.0° |
OAB | S1 | CBC | 110.7° | 106.5° |
NBG | CAT | CAR | 110.5° | 109.1° |
NBG | CAT | H20 | 109.2° | 109.4° |
NBG | CAT | H21 | 109.2° | 109.9° |
CAQ | NBF | CAR | 119.9° | 118.3° |
CAQ | NBF | CAY | 120.0° | 120.9° |
NBF | CAQ | H14 | 109.1° | 109.6° |
NBF | CAQ | H15 | 109.1° | 109.6° |
CAM | CAK | CAZ | 120.4° | 120.0° |
CAK | CAM | CBA | 121.1° | 120.0° |
CAM | CAK | H12 | 119.8° | 120.0° |
CAK | CAM | H13 | 119.4° | 120.0° |
CAK | CAZ | NAX | 117.9° | 119.9° |
CAK | CAZ | CAJ | 118.9° | 120.1° |
CAZ | CAK | H12 | 119.8° | 120.0° |
NAX | CAZ | CAJ | 123.1° | 120.0° |
CAZ | NAX | H7 | 105.8° | 120.0° |
CAM | CBA | CAY | 118.8° | 120.1° |
CAM | CBA | CAL | 118.6° | 119.8° |
CBA | CAM | H13 | 119.4° | 120.0° |
CAZ | CAJ | CAL | 120.8° | 120.1° |
CAZ | CAJ | H10 | 119.6° | 119.9° |
CAT | CAR | NBF | 116.5° | 108.5° |
CAT | CAR | H18 | 107.7° | 109.7° |
CAT | CAR | H19 | 107.7° | 109.8° |
CAR | CAT | H20 | 109.2° | 109.5° |
CAR | CAT | H21 | 109.2° | 109.5° |
CAR | NBF | CAY | 120.0° | 120.8° |
NBF | CAR | H18 | 107.7° | 109.6° |
NBF | CAR | H19 | 107.7° | 109.6° |
NBF | CAY | CBA | 121.8° | 119.9° |
NBF | CAY | OAA | 121.1° | 120.0° |
CAY | CBA | CAL | 122.5° | 120.1° |
CBA | CAY | OAA | 117.0° | 120.1° |
CBA | CAL | CAJ | 120.0° | 119.9° |
CBA | CAL | H11 | 120.0° | 120.0° |
CAL | CAJ | H10 | 119.6° | 120.0° |
CAJ | CAL | H11 | 120.0° | 120.0° |
H14 | CAQ | H15 | 109.5° | 109.7° |
H16 | CAS | H17 | 109.4° | 109.5° |
H18 | CAR | H19 | 109.5° | 109.7° |
H20 | CAT | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAD | CAN | CBD | H4 | 180.0° | 179.9° |
CAN | CAD | CAF | H5 | 180.0° | 179.9° |
CAD | CAN | CBD | CAO | 179.5° | 180.0° |
CAD | CAN | CBD | CBE | 0.4° | 0.0° |
CAN | CAD | CAF | NAW | 0.3° | 0.0° |
CAN | CAD | CAF | H6 | 179.7° | 180.0° |
CBD | CAN | CAD | CAF | 0.3° | 0.0° |
CAN | CBD | CAO | CBE | 179.9° | 180.0° |
CAN | CBD | CAO | CAE | 179.9° | 180.0° |
CAN | CBD | CBE | NAW | 0.5° | 0.0° |
CAN | CBD | CBE | CBC | 179.7° | 180.0° |
CAN | CBD | CAO | H3 | 0.1° | 0.0° |
CBD | CAN | CAD | H5 | 179.7° | 179.9° |
CAD | CAF | NAW | H6 | 180.0° | 180.0° |
CAD | CAF | NAW | CBE | 0.4° | 0.1° |
CAF | CAD | CAN | H4 | 179.7° | 179.9° |
CBD | CAO | CAE | H3 | 180.0° | 179.9° |
CBD | CAO | CAE | CAI | 0.2° | 0.1° |
CAO | CBD | CBE | NAW | 179.4° | 179.9° |
CAO | CBD | CBE | CBC | 0.4° | 0.0° |
CBD | CAO | CAE | H2 | 179.9° | 180.0° |
CAO | CBD | CAN | H4 | 0.5° | 0.0° |
CAE | CAO | CBD | CBE | 0.2° | 0.1° |
CAO | CAE | CAI | H2 | 180.0° | 179.9° |
CAO | CAE | CAI | CBC | 0.3° | 0.0° |
CAO | CAE | CAI | H1 | 179.7° | 179.8° |
CBD | CBE | NAW | CAF | 0.5° | 0.1° |
CBD | CBE | NAW | CBC | 179.8° | 180.0° |
CBD | CBE | CBC | CAI | 0.5° | 0.0° |
CBD | CBE | CBC | S1 | 178.3° | 179.7° |
CBE | CBD | CAO | H3 | 179.8° | 180.0° |
CBE | CBD | CAN | H4 | 179.6° | 179.9° |
CAH | CAG | NAU | H23 | 180.0° | 180.0° |
CAG | CAH | NAV | H22 | 180.0° | 180.0° |
CAH | CAG | NAU | CAP | 0.7° | 0.3° |
CAG | CAH | NAV | CBB | 0.4° | 0.0° |
NAU | CAG | CAH | NAV | 0.3° | 0.0° |
CAG | NAU | CAP | CBB | 1.6° | 0.6° |
NAU | CAG | CAH | H22 | 179.7° | 180.0° |
CAG | NAU | CAP | H24 | 178.4° | 180.0° |
CAE | CAI | CBC | CBE | 0.4° | 0.1° |
CAE | CAI | CBC | H1 | 180.0° | 179.8° |
CAE | CAI | CBC | S1 | 178.2° | 179.7° |
CAI | CAE | CAO | H3 | 179.9° | 180.0° |
CAH | NAV | CBB | CAP | 0.5° | 0.3° |
CAH | NAV | CBB | NBG | 176.0° | 180.0° |
NAV | CAH | CAG | H23 | 179.7° | 180.0° |
CAF | NAW | CBE | CBC | 179.7° | 180.0° |
NAW | CAF | CAD | H5 | 179.7° | 179.9° |
NAU | CAP | CBB | NAV | 1.6° | 0.6° |
NAU | CAP | CBB | H24 | 180.0° | 179.4° |
NAU | CAP | CBB | NBG | 176.8° | 179.7° |
CAP | NAU | CAG | H23 | 179.3° | 179.7° |
NAW | CBE | CBC | CAI | 179.3° | 180.0° |
NAW | CBE | CBC | S1 | 1.5° | 0.4° |
CBE | NAW | CAF | H6 | 179.6° | 179.9° |
CBE | CBC | CAI | S1 | 177.8° | 179.6° |
CBE | CBC | S1 | OAC | 63.2° | 179.4° |
CBE | CBC | S1 | NAX | 56.0° | 65.9° |
CBE | CBC | S1 | OAB | 177.9° | 47.6° |
CBE | CBC | CAI | H1 | 179.6° | 179.7° |
CAI | CBC | S1 | OAC | 114.6° | 1.0° |
CAI | CBC | S1 | NAX | 126.3° | 114.5° |
CAI | CBC | S1 | OAB | 4.3° | 132.0° |
CBC | CAI | CAE | H2 | 179.7° | 179.9° |
NAV | CBB | CAP | NBG | 175.2° | 179.7° |
NAV | CBB | NBG | CAS | 54.4° | 0.0° |
NAV | CBB | NBG | CAT | 134.8° | 124.2° |
CBB | NAV | CAH | H22 | 179.6° | 180.0° |
NAV | CBB | CAP | H24 | 178.4° | 180.0° |
CAP | CBB | NBG | CAS | 120.9° | 179.7° |
CAP | CBB | NBG | CAT | 49.8° | 56.1° |
CBB | NBG | CAS | CAT | 171.6° | 124.0° |
CBB | NBG | CAS | CAQ | 108.4° | 172.7° |
CBB | NBG | CAT | CAR | 121.4° | 172.6° |
CBB | NBG | CAS | H16 | 131.8° | 67.3° |
CBB | NBG | CAS | H17 | 11.3° | 52.8° |
CBB | NBG | CAT | H20 | 1.3° | 52.8° |
CBB | NBG | CAT | H21 | 118.4° | 67.4° |
NBG | CBB | CAP | H24 | 3.2° | 0.3° |
NBG | CAS | CAQ | H16 | 119.8° | 120.0° |
NBG | CAS | CAQ | H17 | 119.8° | 119.9° |
NBG | CAS | CAQ | NBF | 54.7° | 53.8° |
CAS | NBG | CAT | CAR | 49.2° | 63.3° |
NBG | CAS | CAQ | H14 | 174.9° | 173.5° |
NBG | CAS | CAQ | H15 | 65.5° | 66.0° |
NBG | CAS | H16 | H17 | 120.7° | 120.1° |
CAS | NBG | CAT | H20 | 169.4° | 176.9° |
CAS | NBG | CAT | H21 | 70.9° | 56.7° |
CAQ | CAS | NBG | CAT | 63.2° | 63.2° |
CAS | CAQ | NBF | H14 | 120.2° | 119.7° |
CAS | CAQ | NBF | H15 | 120.2° | 120.0° |
CAS | CAQ | NBF | CAR | 41.1° | 51.2° |
CAS | CAQ | NBF | CAY | 136.9° | 129.1° |
CAS | CAQ | H14 | H15 | 119.4° | 120.7° |
CAQ | CAS | H16 | H17 | 120.6° | 120.1° |
OAC | S1 | NAX | OAB | 120.3° | 133.0° |
OAC | S1 | NAX | CBC | 116.7° | 113.5° |
OAC | S1 | OAB | CBC | 115.8° | 123.0° |
OAC | S1 | NAX | CAZ | 162.7° | 51.9° |
OAC | S1 | NAX | H7 | 40.7° | 128.1° |
NAX | S1 | OAB | CBC | 124.4° | 114.1° |
S1 | NAX | CAZ | CAK | 123.8° | 46.1° |
S1 | NAX | CAZ | H7 | 122.0° | 180.0° |
S1 | NAX | CAZ | CAJ | 59.7° | 134.1° |
OAB | S1 | NAX | CAZ | 42.4° | 175.1° |
OAB | S1 | NAX | H7 | 79.6° | 4.9° |
NBG | CAT | CAR | H20 | 120.1° | 119.7° |
NBG | CAT | CAR | H21 | 120.2° | 120.3° |
NBG | CAT | CAR | NBF | 29.5° | 54.1° |
CAT | NBG | CAS | H16 | 56.6° | 56.8° |
CAT | NBG | CAS | H17 | 177.0° | 176.8° |
NBG | CAT | CAR | H18 | 91.5° | 65.6° |
NBG | CAT | CAR | H19 | 150.5° | 173.9° |
NBG | CAT | H20 | H21 | 119.6° | 120.4° |
CAQ | NBF | CAR | CAT | 28.5° | 51.5° |
CAQ | NBF | CAR | CAY | 178.1° | 179.7° |
CAQ | NBF | CAY | CBA | 5.3° | 4.3° |
CAQ | NBF | CAY | OAA | 179.2° | 175.7° |
NBF | CAQ | H14 | H15 | 119.3° | 120.3° |
NBF | CAQ | CAS | H16 | 65.1° | 66.1° |
NBF | CAQ | CAS | H17 | 174.5° | 173.8° |
CAQ | NBF | CAR | H18 | 92.5° | 68.2° |
CAQ | NBF | CAR | H19 | 149.6° | 171.3° |
CAM | CAK | CAZ | H12 | 180.0° | 179.9° |
CAM | CAK | CAZ | NAX | 178.0° | 180.0° |
CAK | CAM | CBA | H13 | 180.0° | 180.0° |
CAM | CAK | CAZ | CAJ | 1.4° | 0.2° |
CAK | CAM | CBA | CAY | 179.6° | 180.0° |
CAK | CAM | CBA | CAL | 1.9° | 0.3° |
CAK | CAZ | NAX | CAJ | 176.4° | 179.9° |
CAZ | CAK | CAM | CBA | 0.2° | 0.1° |
CAK | CAZ | CAJ | CAL | 1.3° | 0.2° |
CAK | CAZ | CAJ | H10 | 178.8° | 179.8° |
CAZ | CAK | CAM | H13 | 179.8° | 179.9° |
CAK | CAZ | NAX | H7 | 114.2° | 133.9° |
NAX | CAZ | CAJ | CAL | 177.7° | 180.0° |
CAZ | NAX | S1 | CBC | 80.7° | 61.6° |
NAX | CAZ | CAJ | H10 | 2.4° | 0.1° |
NAX | CAZ | CAK | H12 | 2.0° | 0.1° |
CAM | CBA | CAY | NBF | 66.0° | 134.2° |
CAM | CBA | CAY | CAL | 177.6° | 179.7° |
CAM | CBA | CAL | CAJ | 2.0° | 0.3° |
CAM | CBA | CAY | OAA | 109.6° | 45.8° |
CAM | CBA | CAL | H11 | 177.9° | 179.7° |
CBA | CAM | CAK | H12 | 179.8° | 179.9° |
CAZ | CAJ | CAL | CBA | 0.5° | 0.0° |
CAZ | CAJ | CAL | H10 | 180.0° | 179.9° |
CAZ | CAJ | CAL | H11 | 179.5° | 179.9° |
CAJ | CAZ | CAK | H12 | 178.6° | 179.7° |
CAJ | CAZ | NAX | H7 | 62.3° | 46.0° |
CAT | CAR | NBF | H18 | 121.0° | 119.7° |
CAT | CAR | NBF | H19 | 121.0° | 119.9° |
CAT | CAR | NBF | CAY | 149.6° | 128.8° |
CAT | CAR | H18 | H19 | 116.8° | 120.6° |
CAR | CAT | H20 | H21 | 119.5° | 120.1° |
CAR | NBF | CAY | CBA | 176.6° | 176.0° |
CAR | NBF | CAY | OAA | 1.2° | 4.0° |
CAR | NBF | CAQ | H14 | 161.3° | 170.9° |
CAR | NBF | CAQ | H15 | 79.1° | 68.7° |
NBF | CAR | H18 | H19 | 116.8° | 120.4° |
NBF | CAR | CAT | H20 | 149.6° | 173.8° |
NBF | CAR | CAT | H21 | 90.7° | 66.2° |
NBF | CAY | CBA | OAA | 175.6° | 180.0° |
NBF | CAY | CBA | CAL | 116.4° | 46.1° |
CAY | NBF | CAQ | H14 | 16.7° | 9.4° |
CAY | NBF | CAQ | H15 | 102.9° | 111.0° |
CAY | NBF | CAR | H18 | 89.4° | 111.5° |
CAY | NBF | CAR | H19 | 28.5° | 8.9° |
CAY | CBA | CAL | CAJ | 179.7° | 180.0° |
CAY | CBA | CAL | H11 | 0.3° | 0.0° |
CAY | CBA | CAM | H13 | 0.4° | 0.0° |
CBA | CAL | CAJ | H11 | 180.0° | 180.0° |
CAL | CBA | CAY | OAA | 68.0° | 133.9° |
CBA | CAL | CAJ | H10 | 179.5° | 180.0° |
CAL | CBA | CAM | H13 | 178.1° | 179.7° |
S1 | CBC | CAI | H1 | 1.8° | 0.1° |
CBC | S1 | NAX | H7 | 157.3° | 118.5° |
H1 | CAI | CAE | H2 | 0.3° | 0.3° |
H2 | CAE | CAO | H3 | 0.1° | 0.1° |
H4 | CAN | CAD | H5 | 0.3° | 0.0° |
H5 | CAD | CAF | H6 | 0.3° | 0.1° |
H10 | CAJ | CAL | H11 | 0.5° | 0.0° |
H12 | CAK | CAM | H13 | 0.2° | 0.0° |
H14 | CAQ | CAS | H16 | 55.1° | 53.5° |
H14 | CAQ | CAS | H17 | 65.3° | 66.6° |
H15 | CAQ | CAS | H16 | 174.7° | 174.1° |
H15 | CAQ | CAS | H17 | 54.3° | 54.0° |
H18 | CAR | CAT | H20 | 28.6° | 54.1° |
H18 | CAR | CAT | H21 | 148.3° | 174.2° |
H19 | CAR | CAT | H20 | 89.4° | 66.4° |
H19 | CAR | CAT | H21 | 30.3° | 53.6° |
H22 | CAH | CAG | H23 | 0.3° | 0.0° |