XFG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	B	sing	1.37Å	1.49Å
O3	B	sing	1.37Å	1.46Å
B	C7	sing	1.60Å	1.57Å
B	O4	sing	1.37Å	1.45Å
C7	C6	sing	1.53Å	1.53Å
C6	C5	sing	1.53Å	1.53Å
C5	C4	sing	1.53Å	1.54Å
O1	C3	doub	1.21Å	1.31Å
C3	O	sing	1.34Å	1.21Å
C3	C2	sing	1.51Å	1.56Å
N1	C1	sing	1.49Å	1.50Å
N1	C2	sing	1.48Å	1.51Å
C1	C	sing	1.55Å	1.59Å
C4	C	sing	1.55Å	1.54Å
C4	C2	sing	1.54Å	1.61Å
C	N	sing	1.47Å	1.50Å
N1	H1	sing	1.01Å	1.00Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
O	H10	sing	0.97Å	0.95Å
C2	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
N	H15	sing	1.01Å	1.00Å
N	H16	sing	1.01Å	1.00Å
O4	H18	sing	0.97Å	0.95Å
O3	H19	sing	0.97Å	0.95Å
O2	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	B	O3	100.7°	109.5°
O2	B	C7	113.8°	109.4°
O2	B	O4	107.3°	109.5°
B	O2	H20	109.5°	114.0°
O3	B	C7	115.6°	109.5°
O3	B	O4	104.3°	109.5°
B	O3	H19	109.5°	114.0°
C7	B	O4	113.8°	109.4°
B	C7	C6	114.5°	109.5°
B	C7	H8	108.2°	109.4°
B	C7	H9	108.2°	109.4°
B	O4	H18	109.5°	114.1°
C7	C6	C5	110.4°	109.5°
C7	C6	H6	109.3°	109.5°
C7	C6	H7	109.2°	109.4°
C6	C7	H8	108.2°	109.5°
C6	C7	H9	108.2°	109.4°
C6	C5	C4	121.5°	109.5°
C6	C5	H4	106.4°	109.5°
C6	C5	H5	106.4°	109.4°
C5	C6	H6	109.2°	109.5°
C5	C6	H7	109.2°	109.5°
C5	C4	C	115.8°	110.3°
C5	C4	C2	112.5°	110.3°
C5	C4	H3	109.5°	110.3°
C4	C5	H4	106.4°	109.4°
C4	C5	H5	106.4°	109.5°
O1	C3	O	123.6°	120.0°
O1	C3	C2	114.8°	120.0°
O	C3	C2	121.5°	120.0°
C3	O	H10	109.5°	117.0°
C3	C2	N1	110.0°	109.9°
C3	C2	C4	114.6°	110.0°
C3	C2	H11	109.0°	110.1°
C1	N1	C2	108.0°	105.8°
N1	C1	C	106.3°	103.2°
C1	N1	H1	109.8°	111.0°
N1	C1	H12	110.3°	110.6°
N1	C1	H13	110.3°	110.7°
N1	C2	C4	105.1°	107.0°
C2	N1	H1	109.9°	111.0°
N1	C2	H11	109.7°	109.9°
C1	C	C4	106.2°	102.9°
C1	C	N	111.5°	110.7°
C	C1	H12	110.3°	110.6°
C	C1	H13	110.3°	110.7°
C1	C	H14	107.8°	110.7°
C	C4	C2	100.2°	105.2°
C4	C	N	113.8°	110.7°
C	C4	H3	109.6°	110.3°
C4	C	H14	108.4°	110.7°
C2	C4	H3	108.7°	110.3°
C4	C2	H11	108.4°	110.0°
N	C	H14	109.0°	110.8°
C	N	H15	109.5°	111.0°
C	N	H16	109.5°	111.0°
H4	C5	H5	109.5°	109.5°
H6	C6	H7	109.5°	109.4°
H8	C7	H9	109.5°	109.5°
H12	C1	H13	109.5°	110.7°
H15	N	H16	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	B	O3	C7	123.1°	120.0°
O2	B	O3	O4	111.1°	120.0°
O2	B	C7	O4	123.4°	119.9°
O2	B	C7	C6	158.2°	60.0°
O2	B	C7	H8	37.5°	180.0°
O2	B	C7	H9	81.1°	60.0°
O2	B	O4	H18	180.0°	59.9°
O2	B	O3	H19	180.0°	60.0°
O3	B	C7	O4	120.7°	120.1°
O3	B	C7	C6	85.9°	180.0°
O3	B	C7	H8	153.4°	60.0°
O3	B	C7	H9	34.9°	60.0°
O3	B	O4	H18	73.7°	180.0°
O3	B	O2	H20	180.0°	60.0°
B	C7	C6	H8	120.7°	120.0°
B	C7	C6	H9	120.7°	120.0°
B	C7	C6	C5	175.7°	180.0°
B	C7	C6	H6	55.6°	59.9°
B	C7	C6	H7	64.1°	60.0°
B	C7	H8	H9	117.7°	120.0°
C7	B	O4	H18	53.2°	60.0°
C7	B	O3	H19	56.9°	60.0°
C7	B	O2	H20	55.6°	179.9°
O4	B	C7	C6	34.8°	60.0°
O4	B	C7	H8	85.9°	60.1°
O4	B	C7	H9	155.6°	179.9°
O4	B	O3	H19	68.9°	180.0°
O4	B	O2	H20	71.2°	60.0°
C7	C6	C5	H6	120.2°	120.0°
C7	C6	C5	H7	120.1°	120.0°
C7	C6	C5	C4	166.3°	174.7°
C7	C6	C5	H4	72.1°	65.3°
C7	C6	C5	H5	44.6°	54.7°
C7	C6	H6	H7	119.6°	119.9°
C6	C7	H8	H9	117.7°	120.0°
C6	C5	C4	H4	121.7°	120.0°
C6	C5	C4	H5	121.7°	120.0°
C6	C5	C4	C	52.7°	64.9°
C6	C5	C4	C2	167.2°	179.3°
C6	C5	C4	H3	71.8°	57.2°
C6	C5	H4	H5	114.6°	120.0°
C5	C6	H6	H7	119.6°	120.0°
C5	C6	C7	H8	63.5°	60.0°
C5	C6	C7	H9	55.0°	60.0°
C5	C4	C2	C3	34.8°	1.7°
C5	C4	C2	N1	86.1°	117.7°
C5	C4	C	C1	88.5°	140.9°
C5	C4	C	C2	121.3°	118.9°
C5	C4	C	H3	124.5°	122.1°
C5	C4	C2	H3	121.5°	122.1°
C5	C4	C	N	148.5°	100.8°
C4	C5	H4	H5	114.6°	120.0°
C4	C5	C6	H6	46.1°	54.7°
C4	C5	C6	H7	73.6°	65.3°
C5	C4	C2	H11	156.7°	123.0°
C5	C4	C	H14	27.1°	22.5°
O1	C3	O	C2	177.2°	180.0°
O1	C3	C2	N1	19.4°	27.0°
O1	C3	C2	C4	137.6°	90.6°
O1	C3	O	H10	0.0°	0.0°
O1	C3	C2	H11	100.9°	148.1°
O	C3	C2	N1	163.2°	153.1°
O	C3	C2	C4	45.0°	89.3°
O	C3	C2	H11	76.5°	31.9°
C3	C2	N1	C1	151.9°	144.7°
C3	C2	N1	C4	123.8°	119.4°
C3	C2	N1	H11	119.8°	121.3°
C3	C2	C4	C	158.4°	120.6°
C3	C2	C4	H11	121.9°	121.3°
C3	C2	N1	H1	32.2°	24.2°
C3	C2	C4	H3	86.7°	120.5°
C2	C3	O	H10	177.2°	180.0°
C1	N1	C2	H1	119.7°	120.5°
N1	C1	C	H12	119.5°	118.3°
N1	C1	C	H13	119.5°	118.5°
N1	C1	C	C4	17.5°	37.4°
C1	N1	C2	C4	28.1°	25.3°
N1	C1	C	N	106.9°	155.7°
C1	N1	C2	H11	88.2°	94.1°
N1	C1	H12	H13	121.5°	123.1°
N1	C1	C	H14	133.5°	81.0°
C2	N1	C1	C	7.2°	39.2°
N1	C2	C4	C	37.5°	1.2°
N1	C2	C4	H11	117.2°	119.3°
N1	C2	C4	H3	152.4°	120.1°
C2	N1	C1	H12	112.3°	79.2°
C2	N1	C1	H13	126.7°	157.7°
C1	C	C4	N	123.0°	118.4°
C1	C	C4	H14	115.6°	118.3°
C1	C	C4	C2	32.8°	21.9°
C1	C	N	H14	118.9°	123.2°
C	C1	N1	H1	112.6°	81.4°
C1	C	C4	H3	147.0°	97.0°
C	C1	H12	H13	121.5°	123.2°
C1	C	N	H15	180.0°	66.5°
C1	C	N	H16	60.0°	169.6°
C	C4	C2	H3	114.9°	118.9°
C4	C	N	H14	121.1°	123.3°
C	C4	C5	H4	174.4°	55.1°
C	C4	C5	H5	68.9°	175.1°
C	C4	C2	H11	79.7°	118.1°
C4	C	C1	H12	137.0°	81.0°
C4	C	C1	H13	102.0°	155.9°
C4	C	N	H15	60.0°	180.0°
C4	C	N	H16	60.0°	56.1°
C2	C4	C	N	90.2°	140.3°
C4	C2	N1	H1	91.6°	95.2°
C2	C4	C5	H4	71.1°	60.7°
C2	C4	C5	H5	45.6°	59.3°
C2	C4	C	H14	148.4°	96.4°
N	C	C4	H3	24.0°	21.4°
N	C	C1	H12	12.6°	37.4°
N	C	C1	H13	133.6°	85.8°
C	N	H15	H16	120.0°	123.9°
H1	N1	C2	H11	152.0°	145.4°
H1	N1	C1	H12	127.9°	160.3°
H1	N1	C1	H13	6.9°	37.2°
H3	C4	C5	H4	49.9°	177.2°
H3	C4	C5	H5	166.6°	62.8°
H3	C4	C2	H11	35.2°	0.8°
H3	C4	C	H14	97.4°	144.7°
H4	C5	C6	H6	167.8°	174.6°
H4	C5	C6	H7	48.0°	54.6°
H5	C5	C6	H6	75.5°	65.3°
H5	C5	C6	H7	164.7°	174.7°
H6	C6	C7	H8	176.3°	180.0°
H6	C6	C7	H9	65.1°	60.0°
H7	C6	C7	H8	56.6°	60.1°
H7	C6	C7	H9	175.1°	179.9°
H12	C1	C	H14	107.0°	160.7°
H13	C1	C	H14	14.0°	37.5°
H14	C	N	H15	61.1°	56.7°
H14	C	N	H16	178.9°	67.2°

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