A1H9I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
O1	C1	sing	1.43Å	1.44Å
C2	N1	sing	1.47Å	1.46Å
C3	N1	sing	1.47Å	1.47Å
C4	N1	sing	1.47Å	1.46Å
N1	C5	sing	1.47Å	1.47Å
C5	F1	sing	1.40Å	1.37Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
O1	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	109.0°	109.5°
C1	C2	N1	107.7°	109.5°
C1	C2	H4	109.9°	109.5°
C1	C2	H3	109.9°	109.5°
C2	C1	H2	109.6°	109.4°
C2	C1	H1	109.6°	109.5°
O1	C1	H2	109.6°	109.5°
O1	C1	H1	109.6°	109.5°
C1	O1	H13	109.5°	114.0°
C2	N1	C3	110.8°	109.5°
C2	N1	C4	106.5°	109.5°
C2	N1	C5	109.8°	109.5°
N1	C2	H4	109.9°	109.4°
N1	C2	H3	109.9°	109.5°
C3	N1	C4	108.6°	109.5°
C3	N1	C5	109.1°	109.4°
N1	C3	H7	109.5°	109.5°
N1	C3	H5	109.5°	109.5°
N1	C3	H6	109.5°	109.5°
C4	N1	C5	112.0°	109.5°
N1	C4	H10	109.5°	109.5°
N1	C4	H9	109.5°	109.5°
N1	C4	H8	109.5°	109.4°
N1	C5	F1	108.3°	109.5°
N1	C5	H12	109.8°	109.5°
N1	C5	H11	109.8°	109.5°
F1	C5	H12	109.8°	109.5°
F1	C5	H11	109.8°	109.5°
H4	C2	H3	109.5°	109.5°
H10	C4	H9	109.4°	109.5°
H10	C4	H8	109.4°	109.4°
H9	C4	H8	109.5°	109.5°
H12	C5	H11	109.5°	109.4°
H2	C1	H1	109.5°	109.4°
H7	C3	H5	109.4°	109.4°
H7	C3	H6	109.5°	109.5°
H5	C3	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	H2	119.9°	120.0°
C2	C1	O1	H1	119.9°	120.0°
C1	C2	N1	H4	119.7°	120.0°
C1	C2	N1	H3	119.7°	120.0°
C1	C2	N1	C3	175.5°	174.5°
C1	C2	N1	C4	57.6°	65.5°
C1	C2	N1	C5	63.8°	54.5°
C1	C2	H4	H3	120.8°	120.0°
C2	C1	H2	H1	120.2°	119.9°
C2	C1	O1	H13	180.0°	180.0°
O1	C1	C2	N1	104.6°	67.2°
O1	C1	C2	H4	15.1°	52.8°
O1	C1	C2	H3	135.7°	172.8°
O1	C1	H2	H1	120.2°	120.0°
C2	N1	C3	C4	116.7°	120.0°
C2	N1	C3	C5	121.0°	120.0°
C2	N1	C4	C5	120.0°	120.0°
C2	N1	C5	F1	144.8°	180.0°
N1	C2	H4	H3	120.8°	120.0°
C2	N1	C4	H10	180.0°	170.5°
C2	N1	C4	H9	60.0°	50.5°
C2	N1	C4	H8	60.0°	69.5°
C2	N1	C5	H12	25.0°	60.0°
C2	N1	C5	H11	95.4°	60.0°
N1	C2	C1	H2	15.3°	172.8°
N1	C2	C1	H1	135.5°	52.9°
C2	N1	C3	H7	180.0°	55.2°
C2	N1	C3	H5	60.0°	64.7°
C2	N1	C3	H6	60.0°	175.2°
C3	N1	C4	C5	120.6°	120.0°
C3	N1	C5	F1	93.5°	60.0°
C3	N1	C2	H4	64.8°	65.5°
C3	N1	C2	H3	55.8°	54.4°
C3	N1	C4	H10	60.6°	50.5°
C3	N1	C4	H9	59.4°	69.6°
C3	N1	C4	H8	179.4°	170.4°
C3	N1	C5	H12	146.6°	180.0°
C3	N1	C5	H11	26.3°	60.0°
N1	C3	H7	H5	120.0°	120.0°
N1	C3	H7	H6	120.0°	120.0°
N1	C3	H5	H6	120.0°	120.0°
C4	N1	C5	F1	26.7°	60.0°
C4	N1	C2	H4	177.3°	54.5°
C4	N1	C2	H3	62.1°	174.5°
N1	C4	H10	H9	120.0°	120.0°
N1	C4	H10	H8	120.0°	119.9°
N1	C4	H9	H8	120.0°	120.0°
C4	N1	C5	H12	93.1°	60.0°
C4	N1	C5	H11	146.5°	180.0°
C4	N1	C3	H7	63.3°	175.3°
C4	N1	C3	H5	176.7°	55.3°
C4	N1	C3	H6	56.7°	64.7°
N1	C5	F1	H12	119.8°	120.0°
N1	C5	F1	H11	119.8°	120.0°
C5	N1	C2	H4	55.9°	174.5°
C5	N1	C2	H3	176.5°	65.5°
C5	N1	C4	H10	60.0°	69.5°
C5	N1	C4	H9	180.0°	170.5°
C5	N1	C4	H8	60.0°	50.5°
N1	C5	H12	H11	120.5°	120.0°
C5	N1	C3	H7	59.0°	64.8°
C5	N1	C3	H5	61.0°	175.3°
C5	N1	C3	H6	179.0°	55.2°
F1	C5	H12	H11	120.6°	120.0°
H4	C2	C1	H2	135.0°	67.2°
H4	C2	C1	H1	104.8°	172.8°
H3	C2	C1	H2	104.4°	52.8°
H3	C2	C1	H1	15.8°	67.2°
H10	C4	H9	H8	119.9°	120.0°
H2	C1	O1	H13	60.0°	60.0°
H1	C1	O1	H13	60.1°	60.0°
H7	C3	H5	H6	120.0°	120.0°

Release date:	2024-05-08
Definition date:	2024-04-26
Last modified:	2024-05-03
Release status:	REL
Processing site:	PDBE
Derived from:	9F3W