BOND CU-NB 200.0 2.0 QM optimization with Siesta CU-LO 200.0 2.0 QM optimization with Siesta LO-LO 848.0 1.29 QM optimization with Siesta CU-S 200.0 2.3 QM optimization with Siesta CU-NX 200.0 1.82 x-ray CU-NY 200.0 1.99 x-ray CU-NZ 200.0 2.09 x-ray CC-NX 410.0 1.394 JCC,7,(1986),230; HIS CR-NX 488.0 1.335 JCC,7,(1986),230; HIS CV-NX 410.0 1.394 JCC,7,(1986),230; HIS CC-NY 410.0 1.394 JCC,7,(1986),230; HIS CR-NY 488.0 1.335 JCC,7,(1986),230; HIS CV-NY 410.0 1.394 JCC,7,(1986),230; HIS CC-NZ 410.0 1.394 JCC,7,(1986),230; HIS CR-NZ 488.0 1.335 JCC,7,(1986),230; HIS CV-NZ 410.0 1.394 JCC,7,(1986),230; HIS ANGLE NB-CU-NB 50.000 109.000 NB-CU-S 50.000 109.000 NB-CU-LO 50.000 109.000 S -CU-LO 50.0 190.0 CR-NB-CU 50.0 120.000 CC-NB-CU 50.0 130.000 CV-NB-CU 50.0 130.0 CT-S -CU 50.0 109.000 CU-LO-LO 35.000 116.000 NX-CU-NY 50.0 145.83 x-ray NX-CU-NZ 50.0 108.75 x-ray NY-CU-NZ 50.0 104.44 x-ray CR-NX-CU 50.0 120.000 CC-NX-CU 50.0 130.000 CV-NX-CU 50.0 130.0 CR-NY-CU 50.0 120.000 CC-NY-CU 50.0 130.000 CV-NY-CU 50.0 130.0 CR-NZ-CU 50.0 120.000 CC-NZ-CU 50.0 130.000 CV-NZ-CU 50.0 130.0 CT-CC-NX 70.0 120.00 AA his CW-CC-NX 70.0 120.00 AA his H5-CR-NX 50.0 120.00 AA his NA-CR-NX 70.0 120.00 AA his CC-CV-NX 70.0 120.00 AA his H4-CV-NX 50.0 120.00 AA his CB-NX-CK 70.0 103.80 CC-NX-CR 70.0 117.00 AA his CR-NX-CV 70.0 117.00 AA his CT-CC-NY 70.0 120.00 AA his CW-CC-NY 70.0 120.00 AA his H5-CR-NY 50.0 120.00 AA his NA-CR-NY 70.0 120.00 AA his CC-CV-NY 70.0 120.00 AA his H4-CV-NY 50.0 120.00 AA his CB-NY-CK 70.0 103.80 CC-NY-CR 70.0 117.00 AA his CR-NY-CV 70.0 117.00 AA his CT-CC-NZ 70.0 120.00 AA his CW-CC-NZ 70.0 120.00 AA his H5-CR-NZ 50.0 120.00 AA his NA-CR-NZ 70.0 120.00 AA his CC-CV-NZ 70.0 120.00 AA his H4-CV-NZ 50.0 120.00 AA his CB-NZ-CK 70.0 103.80 CC-NZ-CR 70.0 117.00 AA his CR-NZ-CV 70.0 117.00 AA his DIHEDRAL X -NB-CU-X 1 0.000 0.000 2.000 X -S -CU-X 1 0.000 180.000 2.000 X -S -CU-LO 1 0.000 180.000 2.000 X -NB-CU-LO 1 0.0 180.0 2.0 X -CU-LO-X 1 0.0 180.0 2.0 X -NX-CU-X 1 0.000 0.000 2.000 X -NY-CU-X 1 0.000 0.000 2.000 X -NZ-CU-X 1 0.000 0.000 2.000 X -CB-NX-X 2 5.10 180.0 2. JCC,7,(1986),230 X -CC-NX-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CK-NX-X 2 20.00 180.0 2. JCC,7,(1986),230 X -CR-NX-X 2 10.00 180.0 2. JCC,7,(1986),230 X -CV-NX-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CB-NY-X 2 5.10 180.0 2. JCC,7,(1986),230 X -CC-NY-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CK-NY-X 2 20.00 180.0 2. JCC,7,(1986),230 X -CR-NY-X 2 10.00 180.0 2. JCC,7,(1986),230 X -CV-NY-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CB-NZ-X 2 5.10 180.0 2. JCC,7,(1986),230 X -CC-NZ-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CK-NZ-X 2 20.00 180.0 2. JCC,7,(1986),230 X -CR-NZ-X 2 10.00 180.0 2. JCC,7,(1986),230 X -CV-NZ-X 2 4.80 180.0 2. JCC,7,(1986),230 IMPROPER X -X -NX-CU 0 1.000 180.000 2.000 X -X -NY-X 0 1.000 180.000 2.000 X -X -NZ-X 0 1.000 180.000 2.000 NONBON CU 2.0000 0.20000 0.00000 LO 1.60000 0.20000 0.00000 NX 1.8240 0.1700 0.0 NY 1.8240 0.1700 0.0 NZ 1.8240 0.1700 0.0