XFP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	B	sing	1.37Å	1.50Å
O	B	sing	1.37Å	1.48Å
B	O2	sing	1.37Å	1.45Å
B	C7	sing	1.60Å	1.57Å
C7	C6	sing	1.53Å	1.53Å
C6	C5	sing	1.53Å	1.52Å
C5	C1	sing	1.53Å	1.53Å
O4	C8	doub	1.21Å	1.32Å
C8	O3	sing	1.34Å	1.22Å
C8	C	sing	1.51Å	1.57Å
N	C	sing	1.47Å	1.52Å
N	C4	sing	1.47Å	1.50Å
C1	C	sing	1.53Å	1.54Å
C1	C2	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.51Å
C3	C2	sing	1.53Å	1.53Å
O3	H1	sing	0.97Å	0.95Å
C	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
N	H10	sing	1.01Å	1.00Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
C7	H16	sing	1.09Å	1.10Å
C7	H17	sing	1.09Å	1.10Å
O2	H18	sing	0.97Å	0.95Å
O1	H19	sing	0.97Å	0.95Å
O	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B	O	107.4°	109.5°
O1	B	O2	100.1°	109.5°
O1	B	C7	117.9°	109.5°
B	O1	H19	109.5°	114.0°
O	B	O2	103.3°	109.5°
O	B	C7	110.5°	109.4°
B	O	H20	109.5°	114.0°
O2	B	C7	116.2°	109.4°
B	O2	H18	109.5°	114.0°
B	C7	C6	120.6°	109.5°
B	C7	H16	106.6°	109.4°
B	C7	H17	106.6°	109.5°
C7	C6	C5	113.9°	109.5°
C7	C6	H14	108.4°	109.5°
C7	C6	H15	108.3°	109.5°
C6	C7	H16	106.6°	109.5°
C6	C7	H17	106.6°	109.5°
C6	C5	C1	115.4°	109.4°
C6	C5	H12	108.0°	109.5°
C6	C5	H13	108.0°	109.4°
C5	C6	H14	108.4°	109.5°
C5	C6	H15	108.3°	109.4°
C5	C1	C	109.6°	109.5°
C5	C1	C2	120.8°	109.5°
C5	C1	H3	105.8°	109.6°
C1	C5	H12	108.0°	109.5°
C1	C5	H13	108.0°	109.5°
O4	C8	O3	124.9°	120.0°
O4	C8	C	114.2°	120.0°
O3	C8	C	120.9°	120.0°
C8	O3	H1	109.5°	117.0°
C8	C	N	112.4°	109.4°
C8	C	C1	114.2°	109.4°
C8	C	H2	106.4°	109.5°
C	N	C4	114.7°	111.2°
N	C	C1	109.7°	109.5°
N	C	H2	107.0°	109.5°
C	N	H10	108.1°	111.1°
N	C4	C3	110.5°	109.5°
N	C4	H8	109.2°	109.4°
N	C4	H9	109.2°	109.4°
C4	N	H10	108.1°	111.0°
C	C1	C2	108.1°	109.2°
C1	C	H2	106.7°	109.5°
C	C1	H3	105.7°	109.5°
C1	C2	C3	111.9°	109.2°
C2	C1	H3	105.8°	109.6°
C1	C2	H4	108.8°	109.5°
C1	C2	H5	108.9°	109.5°
C4	C3	C2	111.1°	109.3°
C4	C3	H6	109.0°	109.5°
C4	C3	H7	109.1°	109.5°
C3	C4	H8	109.2°	109.5°
C3	C4	H9	109.2°	109.5°
C3	C2	H4	108.9°	109.6°
C3	C2	H5	108.9°	109.6°
C2	C3	H6	109.1°	109.4°
C2	C3	H7	109.1°	109.5°
H4	C2	H5	109.5°	109.5°
H6	C3	H7	109.5°	109.6°
H8	C4	H9	109.5°	109.5°
H12	C5	H13	109.5°	109.5°
H14	C6	H15	109.4°	109.4°
H16	C7	H17	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B	O	O2	105.3°	120.0°
O1	B	O	C7	129.8°	120.0°
O1	B	O2	C7	128.1°	120.0°
O1	B	C7	C6	176.8°	180.0°
O1	B	C7	H16	55.2°	60.0°
O1	B	C7	H17	61.6°	60.0°
O1	B	O2	H18	180.0°	180.0°
O1	B	O	H20	180.0°	60.1°
O	B	O2	C7	121.1°	120.0°
O	B	C7	C6	59.2°	60.0°
O	B	C7	H16	179.2°	180.0°
O	B	C7	H17	62.4°	60.0°
O	B	O2	H18	69.2°	60.0°
O	B	O1	H19	180.0°	60.0°
O2	B	C7	C6	58.0°	60.0°
O2	B	C7	H16	63.6°	60.0°
O2	B	C7	H17	179.5°	180.0°
O2	B	O1	H19	72.5°	180.0°
O2	B	O	H20	74.7°	59.9°
B	C7	C6	H16	121.6°	120.0°
B	C7	C6	H17	121.6°	120.0°
B	C7	C6	C5	168.1°	180.0°
B	C7	C6	H14	47.5°	59.9°
B	C7	C6	H15	71.2°	60.0°
B	C7	H16	H17	115.0°	120.0°
C7	B	O2	H18	51.8°	60.0°
C7	B	O1	H19	54.5°	60.0°
C7	B	O	H20	50.2°	179.9°
C7	C6	C5	H14	120.7°	120.1°
C7	C6	C5	H15	120.7°	120.0°
C7	C6	C5	C1	164.4°	180.0°
C7	C6	C5	H12	43.6°	60.0°
C7	C6	C5	H13	74.7°	60.0°
C7	C6	H14	H15	118.0°	120.0°
C6	C7	H16	H17	114.9°	120.0°
C6	C5	C1	H12	120.9°	120.1°
C6	C5	C1	H13	120.9°	119.9°
C6	C5	C1	C	168.0°	175.0°
C6	C5	C1	C2	41.5°	65.3°
C6	C5	C1	H3	78.4°	54.9°
C6	C5	H12	H13	117.3°	120.0°
C5	C6	H14	H15	118.0°	120.0°
C5	C6	C7	H16	70.3°	60.0°
C5	C6	C7	H17	46.6°	60.0°
C5	C1	C	C8	50.3°	59.3°
C5	C1	C	N	77.0°	60.7°
C5	C1	C	C2	133.5°	119.9°
C5	C1	C	H3	113.6°	120.1°
C5	C1	C2	H3	119.9°	120.2°
C5	C1	C2	C3	68.0°	62.3°
C5	C1	C	H2	167.5°	179.3°
C5	C1	C2	H4	52.4°	57.7°
C5	C1	C2	H5	171.6°	177.7°
C1	C5	H12	H13	117.3°	120.0°
C1	C5	C6	H14	74.9°	59.9°
C1	C5	C6	H15	43.8°	60.1°
O4	C8	O3	C	179.5°	179.9°
O4	C8	C	N	3.8°	20.0°
O4	C8	C	C1	129.6°	100.0°
O4	C8	O3	H1	0.0°	0.1°
O4	C8	C	H2	113.0°	140.0°
O3	C8	C	N	176.7°	159.9°
O3	C8	C	C1	50.9°	80.0°
O3	C8	C	H2	66.6°	39.9°
C8	C	N	C1	128.2°	120.0°
C8	C	N	H2	116.4°	120.0°
C8	C	N	C4	175.9°	178.3°
C8	C	C1	H2	117.2°	120.0°
C8	C	C1	C2	176.2°	179.2°
C	C8	O3	H1	179.5°	180.0°
C8	C	C1	H3	63.3°	60.9°
C8	C	N	H10	55.1°	54.2°
C	N	C4	H10	120.8°	124.1°
N	C	C1	H2	115.5°	120.1°
N	C	C1	C2	56.5°	59.2°
C	N	C4	C3	53.4°	61.8°
N	C	C1	H3	169.4°	179.2°
C	N	C4	H8	66.7°	178.2°
C	N	C4	H9	173.6°	58.3°
C4	N	C	C1	55.9°	61.8°
N	C4	C3	H8	120.1°	120.0°
N	C4	C3	H9	120.2°	120.0°
N	C4	C3	C2	52.7°	59.2°
C4	N	C	H2	59.5°	58.3°
N	C4	C3	H6	173.0°	60.7°
N	C4	C3	H7	67.5°	179.1°
N	C4	H8	H9	119.6°	120.0°
C	C1	C2	H3	112.9°	119.9°
C	C1	C2	C3	59.2°	57.6°
C	C1	C2	H4	179.6°	177.6°
C	C1	C2	H5	61.1°	62.4°
C1	C	N	H10	176.7°	174.1°
C	C1	C5	H12	71.1°	64.9°
C	C1	C5	H13	47.2°	55.0°
C1	C2	C3	C4	58.1°	57.7°
C1	C2	C3	H4	120.3°	119.9°
C1	C2	C3	H5	120.4°	120.0°
C2	C1	C	H2	59.0°	60.9°
C1	C2	H4	H5	118.9°	120.1°
C1	C2	C3	H6	178.3°	62.3°
C1	C2	C3	H7	62.2°	177.6°
C2	C1	C5	H12	162.4°	54.8°
C2	C1	C5	H13	79.4°	174.8°
C4	C3	C2	H6	120.2°	120.0°
C4	C3	C2	H7	120.2°	119.9°
C4	C3	C2	H4	178.4°	177.6°
C4	C3	C2	H5	62.3°	62.3°
C4	C3	H6	H7	119.3°	120.1°
C3	C4	H8	H9	119.6°	120.0°
C3	C4	N	H10	174.2°	174.1°
C3	C2	C1	H3	172.1°	177.6°
C3	C2	H4	H5	118.9°	120.2°
C2	C3	H6	H7	119.3°	120.1°
C2	C3	C4	H8	67.4°	179.1°
C2	C3	C4	H9	172.9°	60.8°
H2	C	C1	H3	53.9°	59.1°
H2	C	N	H10	61.3°	65.8°
H3	C1	C2	H4	67.6°	62.5°
H3	C1	C2	H5	51.7°	57.6°
H3	C1	C5	H12	42.4°	175.0°
H3	C1	C5	H13	160.7°	65.0°
H4	C2	C3	H6	61.4°	57.6°
H4	C2	C3	H7	58.2°	62.5°
H5	C2	C3	H6	57.9°	177.8°
H5	C2	C3	H7	177.4°	57.7°
H6	C3	C4	H8	52.8°	59.2°
H6	C3	C4	H9	66.9°	179.3°
H7	C3	C4	H8	172.4°	60.9°
H7	C3	C4	H9	52.7°	59.1°
H8	C4	N	H10	54.1°	54.1°
H9	C4	N	H10	65.6°	65.9°
H12	C5	C6	H14	164.3°	180.0°
H12	C5	C6	H15	77.1°	60.0°
H13	C5	C6	H14	46.0°	60.0°
H13	C5	C6	H15	164.6°	180.0°
H14	C6	C7	H16	169.0°	179.9°
H14	C6	C7	H17	74.1°	60.0°
H15	C6	C7	H16	50.4°	60.0°
H15	C6	C7	H17	167.2°	180.0°

Release date:	2021-09-29
Definition date:	2020-12-16
Last modified:	2021-09-24
Release status:	REL
Processing site:	RCSB
Derived from:	7KLK