J4W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C12	sing	1.53Å	1.54Å
C15	C12	sing	1.53Å	1.54Å
C13	C12	sing	1.53Å	1.53Å
C12	O11	sing	1.45Å	1.45Å
O11	C8	sing	1.35Å	1.47Å
O9	C8	doub	1.22Å	1.21Å
C8	N1	sing	1.35Å	1.35Å
N1	C5	sing	1.40Å	1.38Å
C5	C4	doub	1.39Å	1.44Å	Aromatic
C5	C6	sing	1.39Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.42Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
O10	B9	sing	1.42Å	1.52Å
C3	B9	sing	1.57Å	1.57Å
C3	C2	doub	1.39Å	1.37Å	Aromatic
B9	O8	sing	1.42Å	1.43Å
C7	C2	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.50Å
O8	C1	sing	1.43Å	1.43Å
C15	H1	sing	1.09Å	1.10Å
C15	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C14	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
N1	H10	sing	0.97Å	1.00Å
C6	H11	sing	1.08Å	1.08Å
C7	H12	sing	1.08Å	1.08Å
C4	H13	sing	1.08Å	1.08Å
O10	H14	sing	0.97Å	0.95Å
C1	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C12	C15	109.7°	109.4°
C14	C12	C13	107.3°	109.4°
C14	C12	O11	114.0°	109.5°
C12	C14	H4	109.5°	109.5°
C12	C14	H5	109.5°	109.5°
C12	C14	H6	109.5°	109.5°
C15	C12	C13	110.3°	109.5°
C15	C12	O11	106.1°	109.5°
C12	C15	H1	109.5°	109.5°
C12	C15	H2	109.4°	109.5°
C12	C15	H3	109.5°	109.4°
C13	C12	O11	109.5°	109.5°
C12	C13	H7	109.5°	109.5°
C12	C13	H8	109.5°	109.5°
C12	C13	H9	109.5°	109.5°
C12	O11	C8	128.4°	117.0°
O11	C8	O9	116.8°	120.0°
O11	C8	N1	120.5°	120.0°
O9	C8	N1	122.6°	120.0°
C8	N1	C5	130.5°	120.0°
C8	N1	H10	114.8°	120.0°
N1	C5	C4	130.3°	120.1°
N1	C5	C6	110.6°	120.0°
C5	N1	H10	114.8°	120.0°
C4	C5	C6	119.1°	119.9°
C5	C4	C3	120.1°	119.6°
C5	C4	H13	120.0°	120.1°
C5	C6	C7	120.2°	120.3°
C5	C6	H11	119.9°	119.8°
C4	C3	B9	135.2°	132.9°
C4	C3	C2	117.4°	120.2°
C3	C4	H13	120.0°	120.2°
C6	C7	C2	120.0°	120.2°
C7	C6	H11	119.9°	119.9°
C6	C7	H12	120.0°	119.9°
O10	B9	C3	118.0°	126.5°
O10	B9	O8	114.5°	126.5°
B9	O10	H14	109.5°	114.0°
B9	C3	C2	107.4°	106.9°
C3	B9	O8	101.2°	107.0°
C3	C2	C7	123.2°	119.8°
C3	C2	C1	113.3°	107.9°
B9	O8	C1	116.9°	108.8°
C7	C2	C1	123.5°	132.3°
C2	C7	H12	120.0°	120.0°
C2	C1	O8	101.2°	109.4°
C2	C1	H15	111.5°	109.5°
C2	C1	H16	111.5°	109.5°
O8	C1	H15	111.5°	109.4°
O8	C1	H16	111.5°	109.6°
H1	C15	H2	109.4°	109.4°
H1	C15	H3	109.5°	109.5°
H2	C15	H3	109.5°	109.5°
H4	C14	H5	109.4°	109.4°
H4	C14	H6	109.5°	109.4°
H5	C14	H6	109.5°	109.5°
H7	C13	H8	109.5°	109.5°
H7	C13	H9	109.5°	109.4°
H8	C13	H9	109.4°	109.5°
H15	C1	H16	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C12	C15	C13	117.9°	119.9°
C14	C12	C15	O11	123.6°	120.0°
C14	C12	C13	O11	124.2°	120.0°
C14	C12	O11	C8	51.2°	180.0°
C14	C12	C15	H1	180.0°	60.0°
C14	C12	C15	H2	60.0°	60.0°
C14	C12	C15	H3	60.0°	180.0°
C12	C14	H4	H5	120.0°	120.0°
C12	C14	H4	H6	120.0°	120.0°
C12	C14	H5	H6	120.0°	120.0°
C14	C12	C13	H7	180.0°	180.0°
C14	C12	C13	H8	60.0°	60.0°
C14	C12	C13	H9	60.0°	60.0°
C15	C12	C13	O11	116.3°	120.0°
C15	C12	O11	C8	172.1°	60.0°
C12	C15	H1	H2	120.0°	120.0°
C12	C15	H1	H3	120.0°	120.0°
C12	C15	H2	H3	120.0°	120.0°
C15	C12	C14	H4	180.0°	180.0°
C15	C12	C14	H5	60.0°	60.0°
C15	C12	C14	H6	60.0°	60.0°
C15	C12	C13	H7	60.5°	60.1°
C15	C12	C13	H8	59.5°	60.0°
C15	C12	C13	H9	179.4°	180.0°
C13	C12	O11	C8	68.9°	60.0°
C13	C12	C15	H1	62.1°	179.9°
C13	C12	C15	H2	178.0°	60.0°
C13	C12	C15	H3	57.9°	60.0°
C13	C12	C14	H4	60.2°	60.0°
C13	C12	C14	H5	59.8°	59.9°
C13	C12	C14	H6	179.8°	180.0°
C12	C13	H7	H8	120.0°	120.1°
C12	C13	H7	H9	120.0°	120.0°
C12	C13	H8	H9	120.0°	120.0°
C12	O11	C8	O9	53.6°	0.0°
C12	O11	C8	N1	129.1°	179.7°
O11	C12	C15	H1	56.4°	60.0°
O11	C12	C15	H2	63.6°	180.0°
O11	C12	C15	H3	176.4°	60.0°
O11	C12	C14	H4	61.2°	60.0°
O11	C12	C14	H5	178.8°	180.0°
O11	C12	C14	H6	58.8°	60.0°
O11	C12	C13	H7	55.8°	60.0°
O11	C12	C13	H8	175.8°	180.0°
O11	C12	C13	H9	64.2°	60.0°
O11	C8	O9	N1	177.2°	179.7°
O11	C8	N1	C5	177.6°	175.1°
O11	C8	N1	H10	2.4°	4.9°
O9	C8	N1	C5	0.5°	4.6°
O9	C8	N1	H10	179.5°	175.4°
C8	N1	C5	H10	180.0°	180.0°
C8	N1	C5	C4	0.8°	35.1°
C8	N1	C5	C6	177.8°	144.6°
N1	C5	C4	C6	178.5°	179.7°
N1	C5	C4	C3	179.7°	179.8°
N1	C5	C6	C7	178.8°	179.9°
N1	C5	C6	H11	1.2°	0.0°
N1	C5	C4	H13	0.3°	0.0°
C5	C4	C3	H13	180.0°	179.8°
C4	C5	C6	C7	0.0°	0.2°
C5	C4	C3	B9	179.3°	180.0°
C5	C4	C3	C2	2.0°	0.5°
C4	C5	N1	H10	179.2°	144.9°
C4	C5	C6	H11	180.0°	179.7°
C6	C5	C4	C3	1.2°	0.5°
C5	C6	C7	H11	180.0°	180.0°
C5	C6	C7	C2	0.5°	0.0°
C6	C5	N1	H10	2.2°	35.4°
C5	C6	C7	H12	179.5°	180.0°
C6	C5	C4	H13	178.7°	179.7°
C4	C3	B9	O10	53.7°	0.0°
C4	C3	B9	C2	177.5°	179.6°
C4	C3	B9	O8	179.5°	180.0°
C4	C3	C2	C7	1.5°	0.2°
C4	C3	C2	C1	178.7°	179.8°
C6	C7	C2	C3	0.3°	0.0°
C6	C7	C2	H12	180.0°	179.9°
C6	C7	C2	C1	179.9°	179.9°
O10	B9	C3	O8	125.8°	180.0°
O10	B9	C3	C2	123.8°	179.6°
O10	B9	O8	C1	125.3°	179.5°
B9	C3	C2	C7	179.5°	179.9°
B9	C3	C2	C1	0.7°	0.2°
C3	B9	O8	C1	2.8°	0.5°
B9	C3	C4	H13	0.7°	0.2°
C3	B9	O10	H14	119.0°	179.9°
C2	C3	B9	O8	2.0°	0.4°
C3	C2	C7	C1	179.8°	180.0°
C3	C2	C1	O8	0.9°	0.2°
C3	C2	C7	H12	179.7°	180.0°
C2	C3	C4	H13	178.0°	179.7°
C3	C2	C1	H15	119.5°	120.0°
C3	C2	C1	H16	117.8°	120.0°
B9	O8	C1	C2	2.4°	0.4°
O8	B9	O10	H14	0.0°	0.0°
B9	O8	C1	H15	121.1°	120.4°
B9	O8	C1	H16	116.3°	119.6°
C7	C2	C1	O8	178.9°	179.8°
C2	C7	C6	H11	179.5°	180.0°
C7	C2	C1	H15	60.3°	59.9°
C7	C2	C1	H16	62.4°	60.0°
C2	C1	O8	H15	118.7°	120.0°
C2	C1	O8	H16	118.7°	120.1°
C1	C2	C7	H12	0.0°	0.0°
C2	C1	H15	H16	123.9°	120.0°
O8	C1	H15	H16	123.8°	120.1°
H1	C15	H2	H3	120.0°	120.0°
H4	C14	H5	H6	120.0°	119.9°
H7	C13	H8	H9	120.0°	120.0°
H11	C6	C7	H12	0.5°	0.1°

Release date:	2017-01-11
Definition date:	2016-09-28
Last modified:	2017-01-06
Release status:	REL
Processing site:	RCSB
Derived from:	5TG6