A1IFX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O6	C1	doub	1.21Å	1.21Å
O5	C1	sing	1.34Å	1.35Å
C1	C2	sing	1.51Å	1.53Å
C2	N7	sing	1.47Å	1.47Å
C2	C3	sing	1.53Å	1.55Å
C3	C8	sing	1.53Å	1.54Å
C3	C4	sing	1.53Å	1.55Å
C8	N9	sing	1.47Å	1.47Å
C4	C10	sing	1.53Å	1.54Å
C10	C11	sing	1.53Å	1.54Å
C11	B12	sing	1.60Å	1.61Å
O15	B12	sing	1.37Å	1.37Å
B12	O14	sing	1.37Å	1.37Å
B12	O13	sing	1.37Å	1.37Å
C2	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
O5	H3	sing	0.97Å	0.95Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
N7	H12	sing	1.01Å	1.00Å
N7	H13	sing	1.01Å	1.00Å
N9	H15	sing	1.01Å	1.00Å
N9	H16	sing	1.01Å	1.00Å
O13	H18	sing	0.97Å	0.95Å
O14	H19	sing	0.97Å	0.95Å
O15	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O6	C1	O5	117.6°	120.0°
O6	C1	C2	121.7°	120.0°
O5	C1	C2	120.6°	120.0°
C1	O5	H3	109.5°	117.0°
C1	C2	N7	111.7°	109.5°
C1	C2	C3	114.6°	109.4°
C1	C2	H1	106.6°	109.5°
N7	C2	C3	109.7°	109.4°
N7	C2	H1	107.3°	109.5°
C2	N7	H12	109.5°	111.0°
C2	N7	H13	109.5°	111.1°
C2	C3	C8	109.0°	109.5°
C2	C3	C4	114.5°	109.5°
C3	C2	H1	106.5°	109.4°
C2	C3	H2	106.8°	109.4°
C8	C3	C4	112.3°	109.5°
C3	C8	N9	110.2°	109.5°
C8	C3	H2	106.9°	109.5°
C3	C8	H4	109.3°	109.4°
C3	C8	H5	109.3°	109.5°
C3	C4	C10	114.1°	109.5°
C4	C3	H2	106.8°	109.5°
C3	C4	H10	108.3°	109.4°
C3	C4	H11	108.3°	109.5°
N9	C8	H4	109.3°	109.5°
N9	C8	H5	109.3°	109.5°
C8	N9	H15	109.5°	111.0°
C8	N9	H16	109.5°	111.0°
C4	C10	C11	109.7°	109.5°
C4	C10	H6	109.4°	109.5°
C4	C10	H7	109.4°	109.5°
C10	C4	H10	108.3°	109.5°
C10	C4	H11	108.3°	109.5°
C10	C11	B12	114.6°	109.4°
C11	C10	H6	109.4°	109.5°
C11	C10	H7	109.4°	109.4°
C10	C11	H8	108.2°	109.4°
C10	C11	H9	108.2°	109.4°
C11	B12	O15	108.2°	109.4°
C11	B12	O14	110.3°	109.5°
C11	B12	O13	112.7°	109.5°
B12	C11	H8	108.2°	109.5°
B12	C11	H9	108.2°	109.5°
O15	B12	O14	108.3°	109.5°
O15	B12	O13	108.0°	109.5°
B12	O15	H20	109.5°	114.0°
O14	B12	O13	109.1°	109.5°
B12	O14	H19	109.5°	114.0°
B12	O13	H18	109.5°	114.0°
H4	C8	H5	109.5°	109.5°
H6	C10	H7	109.5°	109.5°
H8	C11	H9	109.4°	109.5°
H10	C4	H11	109.5°	109.4°
H12	N7	H13	109.4°	111.0°
H15	N9	H16	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O6	C1	O5	C2	178.6°	179.7°
O6	C1	C2	N7	6.3°	20.2°
O6	C1	C2	C3	131.8°	99.7°
O6	C1	C2	H1	110.6°	140.3°
O6	C1	O5	H3	0.0°	0.3°
O5	C1	C2	N7	175.2°	160.0°
O5	C1	C2	C3	49.6°	80.0°
O5	C1	C2	H1	67.9°	39.9°
C1	C2	N7	C3	128.2°	120.0°
C1	C2	N7	H1	116.5°	120.1°
C1	C2	C3	H1	117.6°	120.0°
C1	C2	C3	C8	86.3°	60.0°
C1	C2	C3	C4	40.4°	180.0°
C1	C2	C3	H2	158.4°	60.0°
C2	C1	O5	H3	178.6°	179.9°
C1	C2	N7	H12	180.0°	59.9°
C1	C2	N7	H13	60.0°	176.1°
N7	C2	C3	H1	115.8°	120.0°
N7	C2	C3	C8	147.1°	60.0°
N7	C2	C3	C4	86.1°	60.0°
N7	C2	C3	H2	31.9°	180.0°
C2	N7	H12	H13	120.0°	124.0°
C2	C3	C8	C4	128.0°	120.0°
C2	C3	C8	H2	115.2°	120.0°
C2	C3	C4	H2	118.1°	120.0°
C2	C3	C8	N9	74.9°	65.0°
C2	C3	C4	C10	147.2°	175.0°
C2	C3	C8	H4	164.9°	175.0°
C2	C3	C8	H5	45.2°	55.0°
C2	C3	C4	H10	26.5°	55.0°
C2	C3	C4	H11	92.1°	65.0°
C3	C2	N7	H12	51.9°	60.0°
C3	C2	N7	H13	171.8°	64.0°
C8	C3	C4	H2	116.9°	120.0°
C3	C8	N9	H4	120.1°	119.9°
C3	C8	N9	H5	120.1°	120.0°
C8	C3	C4	C10	87.8°	65.0°
C8	C3	C2	H1	31.3°	180.0°
C3	C8	H4	H5	119.6°	120.0°
C8	C3	C4	H10	151.6°	175.0°
C8	C3	C4	H11	32.9°	55.0°
C3	C8	N9	H15	180.0°	56.0°
C3	C8	N9	H16	60.0°	180.0°
C4	C3	C8	N9	157.1°	175.0°
C3	C4	C10	H10	120.7°	120.0°
C3	C4	C10	H11	120.7°	120.1°
C3	C4	C10	C11	166.3°	180.0°
C4	C3	C2	H1	158.0°	60.0°
C4	C3	C8	H4	36.9°	55.0°
C4	C3	C8	H5	82.8°	64.9°
C3	C4	C10	H6	73.7°	60.0°
C3	C4	C10	H7	46.3°	60.0°
C3	C4	H10	H11	117.9°	120.0°
N9	C8	C3	H2	40.2°	55.0°
N9	C8	H4	H5	119.6°	120.1°
C8	N9	H15	H16	120.0°	123.9°
C4	C10	C11	H6	120.0°	120.0°
C4	C10	C11	H7	120.0°	120.0°
C4	C10	C11	B12	175.2°	180.0°
C10	C4	C3	H2	29.1°	55.0°
C4	C10	H6	H7	119.9°	120.0°
C4	C10	C11	H8	64.0°	60.0°
C4	C10	C11	H9	54.5°	60.0°
C10	C4	H10	H11	117.9°	120.0°
C10	C11	B12	H8	120.8°	119.9°
C10	C11	B12	H9	120.8°	120.0°
C10	C11	B12	O15	174.8°	180.0°
C10	C11	B12	O14	66.9°	60.0°
C10	C11	B12	O13	55.4°	60.0°
C11	C10	H6	H7	119.9°	120.0°
C10	C11	H8	H9	117.7°	119.9°
C11	C10	C4	H10	45.7°	60.0°
C11	C10	C4	H11	73.0°	59.9°
C11	B12	O15	O14	119.6°	120.0°
C11	B12	O15	O13	122.3°	120.0°
C11	B12	O14	O13	124.4°	120.0°
B12	C11	C10	H6	55.2°	60.0°
B12	C11	C10	H7	64.8°	60.0°
B12	C11	H8	H9	117.6°	120.1°
C11	B12	O13	H18	180.0°	59.9°
C11	B12	O14	H19	180.0°	60.0°
C11	B12	O15	H20	180.0°	180.0°
O15	B12	O14	O13	117.3°	120.0°
O15	B12	C11	H8	64.4°	60.1°
O15	B12	C11	H9	54.0°	60.0°
O15	B12	O13	H18	60.5°	60.0°
O15	B12	O14	H19	61.7°	60.0°
O14	B12	C11	H8	53.9°	59.9°
O14	B12	C11	H9	172.4°	180.0°
O14	B12	O13	H18	57.0°	180.0°
O14	B12	O15	H20	60.4°	60.0°
O13	B12	C11	H8	176.2°	180.0°
O13	B12	C11	H9	65.3°	59.9°
O13	B12	O14	H19	55.6°	180.0°
O13	B12	O15	H20	57.7°	60.0°
H1	C2	C3	H2	83.9°	60.0°
H1	C2	N7	H12	63.5°	180.0°
H1	C2	N7	H13	56.5°	56.0°
H2	C3	C8	H4	79.9°	65.0°
H2	C3	C8	H5	160.3°	175.0°
H2	C3	C4	H10	91.5°	65.0°
H2	C3	C4	H11	149.8°	175.0°
H4	C8	N9	H15	59.8°	63.9°
H4	C8	N9	H16	179.9°	60.0°
H5	C8	N9	H15	59.9°	176.0°
H5	C8	N9	H16	60.1°	60.0°
H6	C10	C11	H8	176.0°	60.0°
H6	C10	C11	H9	65.5°	180.0°
H6	C10	C4	H10	165.7°	60.0°
H6	C10	C4	H11	47.0°	180.0°
H7	C10	C11	H8	56.0°	180.0°
H7	C10	C11	H9	174.5°	60.0°
H7	C10	C4	H10	74.4°	180.0°
H7	C10	C4	H11	167.0°	60.0°

Release date:	2024-11-27
Definition date:	2024-06-26
Last modified:	2024-11-27
Release status:	REL
Processing site:	PDBE
Derived from:	9FRV