IF4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.25Å
C	OXT	sing	1.34Å	1.25Å
C	CA	sing	1.51Å	1.53Å
CAR	CAS	doub	1.38Å	1.40Å	Aromatic
CAR	CAQ	sing	1.38Å	1.40Å	Aromatic
CAS	CAT	sing	1.38Å	1.40Å	Aromatic
CA	CAQ	sing	1.51Å	1.54Å
CA	N	sing	1.47Å	1.47Å
CAQ	CAV	doub	1.38Å	1.41Å	Aromatic
CAT	CAU	doub	1.38Å	1.40Å	Aromatic
CAV	CAU	sing	1.38Å	1.40Å	Aromatic
N	CAL	sing	1.35Å	1.35Å
CAL	OAO	doub	1.21Å	1.24Å
CAL	C7	sing	1.48Å	1.40Å
N8	C7	doub	1.33Å	1.36Å	Aromatic
N8	C8A	sing	1.33Å	1.35Å	Aromatic
C7	C6	sing	1.40Å	1.40Å	Aromatic
N1	C8A	sing	1.35Å	1.35Å
N1	C2	doub	1.31Å	1.35Å
C8A	C4A	doub	1.41Å	1.40Å	Aromatic
N2	C2	sing	1.37Å	1.33Å
C6	N5	doub	1.32Å	1.40Å	Aromatic
C2	N3	sing	1.36Å	1.40Å
C4A	N5	sing	1.33Å	1.35Å	Aromatic
C4A	C4	sing	1.47Å	1.40Å
N3	C4	sing	1.35Å	1.40Å
C4	O4	doub	1.22Å	1.23Å
N	H1	sing	0.97Å	1.00Å
CA	H2	sing	1.09Å	1.10Å
CAS	H3	sing	1.08Å	1.08Å
CAR	H4	sing	1.08Å	1.08Å
CAT	H5	sing	1.08Å	1.08Å
CAU	H6	sing	1.08Å	1.08Å
CAV	H7	sing	1.08Å	1.08Å
OXT	H8	sing	0.97Å	0.95Å
N2	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
C6	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	OXT	125.2°	120.0°
O	C	CA	117.0°	120.0°
OXT	C	CA	117.8°	120.0°
C	OXT	H8	109.5°	117.0°
C	CA	CAQ	110.8°	109.5°
C	CA	N	109.7°	109.5°
C	CA	H2	108.9°	109.5°
CAS	CAR	CAQ	119.9°	120.0°
CAR	CAS	CAT	120.1°	120.0°
CAR	CAS	H3	119.9°	120.0°
CAS	CAR	H4	120.1°	120.0°
CAR	CAQ	CA	119.7°	120.0°
CAR	CAQ	CAV	119.6°	120.0°
CAQ	CAR	H4	120.1°	120.0°
CAS	CAT	CAU	120.5°	120.0°
CAT	CAS	H3	120.0°	120.0°
CAS	CAT	H5	119.8°	120.0°
CAQ	CA	N	108.9°	109.4°
CA	CAQ	CAV	120.7°	119.9°
CAQ	CA	H2	108.8°	109.5°
CA	N	CAL	125.2°	120.0°
CA	N	H1	117.4°	120.0°
N	CA	H2	109.7°	109.4°
CAQ	CAV	CAU	120.8°	120.0°
CAQ	CAV	H7	119.6°	120.0°
CAT	CAU	CAV	119.2°	120.0°
CAU	CAT	H5	119.8°	120.0°
CAT	CAU	H6	120.4°	120.0°
CAV	CAU	H6	120.4°	120.0°
CAU	CAV	H7	119.6°	120.0°
N	CAL	OAO	124.3°	120.0°
N	CAL	C7	114.1°	120.0°
CAL	N	H1	117.4°	120.0°
OAO	CAL	C7	121.6°	120.0°
CAL	C7	N8	120.0°	119.8°
CAL	C7	C6	120.9°	119.7°
C7	N8	C8A	122.1°	119.6°
N8	C7	C6	119.1°	120.5°
N8	C8A	N1	119.5°	121.4°
N8	C8A	C4A	119.9°	119.5°
C7	C6	N5	118.8°	120.4°
C7	C6	H12	120.6°	119.8°
C8A	N1	C2	121.6°	121.8°
N1	C8A	C4A	120.6°	119.1°
N1	C2	N2	120.8°	118.4°
N1	C2	N3	120.1°	123.2°
C8A	C4A	N5	119.4°	120.3°
C8A	C4A	C4	119.0°	118.0°
N2	C2	N3	119.1°	118.4°
C2	N2	H9	120.0°	120.0°
C2	N2	H10	120.0°	120.0°
C6	N5	C4A	120.7°	119.7°
N5	C6	H12	120.6°	119.8°
C2	N3	C4	119.8°	120.4°
C2	N3	H11	120.1°	119.7°
N5	C4A	C4	121.6°	121.7°
C4A	C4	N3	118.9°	117.5°
C4A	C4	O4	122.5°	121.3°
N3	C4	O4	118.6°	121.2°
C4	N3	H11	120.1°	119.9°
H9	N2	H10	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	OXT	CA	179.8°	180.0°
O	C	CA	CAQ	77.4°	120.0°
O	C	CA	N	162.4°	0.0°
O	C	CA	H2	42.3°	120.0°
O	C	OXT	H8	0.0°	0.0°
OXT	C	CA	CAQ	102.8°	60.0°
OXT	C	CA	N	17.5°	180.0°
OXT	C	CA	H2	137.6°	60.0°
C	CA	CAQ	CAR	94.9°	79.7°
C	CA	CAQ	N	120.7°	120.0°
C	CA	CAQ	H2	119.7°	120.1°
C	CA	N	H2	119.6°	120.0°
C	CA	CAQ	CAV	85.7°	100.0°
C	CA	N	CAL	164.7°	85.0°
C	CA	N	H1	15.3°	94.6°
CA	C	OXT	H8	179.9°	180.0°
CAS	CAR	CAQ	H4	180.0°	180.0°
CAR	CAS	CAT	H3	180.0°	179.7°
CAS	CAR	CAQ	CA	179.6°	180.0°
CAS	CAR	CAQ	CAV	0.2°	0.2°
CAR	CAS	CAT	CAU	0.1°	0.3°
CAR	CAS	CAT	H5	179.9°	179.8°
CAQ	CAR	CAS	CAT	0.2°	0.0°
CAR	CAQ	CA	CAV	179.4°	179.7°
CAR	CAQ	CA	N	144.4°	40.3°
CAR	CAQ	CAV	CAU	0.0°	0.2°
CAR	CAQ	CA	H2	24.8°	160.2°
CAQ	CAR	CAS	H3	179.8°	179.7°
CAR	CAQ	CAV	H7	180.0°	179.7°
CAS	CAT	CAU	H5	180.0°	180.0°
CAS	CAT	CAU	CAV	0.1°	0.3°
CAT	CAS	CAR	H4	179.8°	180.0°
CAS	CAT	CAU	H6	179.9°	180.0°
CAQ	CA	N	H2	119.0°	120.0°
CA	CAQ	CAV	CAU	179.4°	180.0°
CAQ	CA	N	CAL	73.9°	155.0°
CAQ	CA	N	H1	106.1°	25.3°
CA	CAQ	CAR	H4	0.4°	0.0°
CA	CAQ	CAV	H7	0.5°	0.1°
N	CA	CAQ	CAV	35.0°	140.0°
CA	N	CAL	H1	180.0°	179.6°
CA	N	CAL	OAO	2.7°	0.3°
CA	N	CAL	C7	177.6°	179.7°
CAQ	CAV	CAU	CAT	0.1°	0.0°
CAQ	CAV	CAU	H7	180.0°	179.9°
CAV	CAQ	CA	H2	154.6°	20.0°
CAV	CAQ	CAR	H4	179.9°	179.8°
CAQ	CAV	CAU	H6	179.9°	179.8°
CAT	CAU	CAV	H6	180.0°	179.8°
CAU	CAT	CAS	H3	180.0°	180.0°
CAT	CAU	CAV	H7	179.9°	179.9°
CAV	CAU	CAT	H5	179.9°	179.8°
N	CAL	OAO	C7	179.7°	180.0°
N	CAL	C7	N8	7.1°	0.3°
N	CAL	C7	C6	173.4°	180.0°
CAL	N	CA	H2	45.1°	35.1°
OAO	CAL	C7	N8	173.2°	179.7°
OAO	CAL	C7	C6	6.2°	0.0°
OAO	CAL	N	H1	177.3°	179.9°
CAL	C7	N8	C6	179.4°	179.7°
CAL	C7	N8	C8A	180.0°	180.0°
CAL	C7	C6	N5	179.7°	179.7°
C7	CAL	N	H1	2.4°	0.1°
CAL	C7	C6	H12	0.2°	0.0°
C7	N8	C8A	N1	179.8°	180.0°
C7	N8	C8A	C4A	0.4°	0.0°
N8	C7	C6	N5	0.3°	0.5°
N8	C7	C6	H12	179.7°	179.7°
C8A	N8	C7	C6	0.5°	0.3°
N8	C8A	N1	C4A	179.8°	180.0°
N8	C8A	N1	C2	180.0°	179.9°
N8	C8A	C4A	N5	0.1°	0.0°
N8	C8A	C4A	C4	179.9°	180.0°
C7	C6	N5	H12	180.0°	179.8°
C7	C6	N5	C4A	0.0°	0.5°
C8A	N1	C2	N2	179.8°	180.0°
C8A	N1	C2	N3	0.0°	0.0°
N1	C8A	C4A	N5	179.9°	180.0°
N1	C8A	C4A	C4	0.2°	0.0°
C2	N1	C8A	C4A	0.2°	0.0°
N1	C2	N2	N3	179.7°	180.0°
N1	C2	N3	C4	0.2°	0.0°
N1	C2	N2	H9	0.0°	0.0°
N1	C2	N2	H10	180.0°	179.9°
N1	C2	N3	H11	179.8°	179.9°
C8A	C4A	N5	C6	0.1°	0.3°
C8A	C4A	N5	C4	179.9°	180.0°
C8A	C4A	C4	N3	0.0°	0.0°
C8A	C4A	C4	O4	179.6°	180.0°
N2	C2	N3	C4	180.0°	180.0°
C2	N2	H9	H10	180.0°	180.0°
N2	C2	N3	H11	0.1°	0.1°
C6	N5	C4A	C4	179.7°	179.7°
C2	N3	C4	C4A	0.2°	0.0°
C2	N3	C4	H11	180.0°	179.9°
C2	N3	C4	O4	179.8°	180.0°
N3	C2	N2	H9	179.7°	180.0°
N3	C2	N2	H10	0.2°	0.0°
N5	C4A	C4	N3	179.9°	180.0°
N5	C4A	C4	O4	0.3°	0.0°
C4A	N5	C6	H12	180.0°	179.7°
C4A	C4	N3	O4	179.6°	180.0°
C4A	C4	N3	H11	179.8°	179.9°
O4	C4	N3	H11	0.2°	0.1°
H1	N	CA	H2	134.9°	145.3°
H3	CAS	CAR	H4	0.1°	0.3°
H3	CAS	CAT	H5	0.0°	0.1°
H5	CAT	CAU	H6	0.1°	0.0°
H6	CAU	CAV	H7	0.1°	0.3°

Release date:	2022-12-21
Definition date:	2022-06-28
Last modified:	2022-12-16
Release status:	REL
Processing site:	PDBJ
Derived from:	7Y03