8E4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	O2	sing	1.43Å	1.43Å
C12	C11	sing	1.53Å	1.51Å
C7	C11	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.52Å
C7	C8	sing	1.53Å	1.54Å
N	C	sing	1.47Å	1.44Å
C9	C8	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.53Å
C6	O1	sing	1.43Å	1.44Å
C	C1	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.52Å
O	C2	sing	1.43Å	1.42Å
O1	C5	sing	1.36Å	1.38Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	C3	sing	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.51Å	1.52Å
C5	C13	sing	1.39Å	1.38Å	Aromatic
C3	C15	doub	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C9	H1	sing	1.09Å	1.10Å
C9	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.08Å	1.08Å
O2	H7	sing	0.97Å	0.95Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C6	H17	sing	1.09Å	1.10Å
C6	H18	sing	1.09Å	1.10Å
C4	H19	sing	1.08Å	1.08Å
C13	H20	sing	1.08Å	1.08Å
C14	H21	sing	1.08Å	1.08Å
C2	H22	sing	1.09Å	1.10Å
O	H23	sing	0.97Å	0.95Å
C	H24	sing	1.09Å	1.10Å
C	H25	sing	1.09Å	1.10Å
N	H26	sing	1.01Å	1.00Å
N	H27	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C12	C11	112.5°	109.4°
C12	O2	H7	109.5°	114.0°
O2	C12	H8	108.7°	109.5°
O2	C12	H9	108.7°	109.5°
C12	C11	C7	113.1°	109.5°
C11	C12	H8	108.7°	109.4°
C11	C12	H9	108.7°	109.4°
C12	C11	H10	108.6°	109.5°
C12	C11	H11	108.6°	109.4°
C11	C7	C6	107.7°	109.5°
C11	C7	C8	110.5°	109.5°
C11	C7	H3	107.7°	109.4°
C7	C11	H10	108.5°	109.5°
C7	C11	H11	108.6°	109.5°
C6	C7	C8	115.3°	109.5°
C7	C6	O1	108.9°	109.5°
C6	C7	H3	107.8°	109.5°
C7	C6	H17	109.6°	109.5°
C7	C6	H18	109.6°	109.4°
C7	C8	C9	115.5°	109.5°
C8	C7	H3	107.5°	109.5°
C7	C8	H12	107.9°	109.5°
C7	C8	H13	107.9°	109.5°
N	C	C1	114.1°	109.5°
N	C	H24	108.3°	109.4°
N	C	H25	108.3°	109.5°
C	N	H26	109.5°	111.1°
C	N	H27	109.5°	111.0°
C8	C9	C10	113.1°	109.5°
C8	C9	H1	108.6°	109.5°
C8	C9	H2	108.6°	109.5°
C9	C8	H12	108.0°	109.4°
C9	C8	H13	108.0°	109.5°
C10	C9	H1	108.5°	109.4°
C10	C9	H2	108.6°	109.4°
C9	C10	H14	109.5°	109.5°
C9	C10	H15	109.5°	109.5°
C9	C10	H16	109.4°	109.5°
C6	O1	C5	121.6°	117.0°
O1	C6	H17	109.6°	109.5°
O1	C6	H18	109.6°	109.5°
C	C1	C2	111.9°	109.5°
C	C1	H4	108.9°	109.5°
C	C1	H5	108.9°	109.5°
C1	C	H24	108.3°	109.5°
C1	C	H25	108.3°	109.5°
C1	C2	O	103.7°	109.5°
C1	C2	C3	111.1°	109.5°
C2	C1	H4	108.9°	109.5°
C2	C1	H5	108.9°	109.5°
C1	C2	H22	109.3°	109.4°
O	C2	C3	112.8°	109.5°
O	C2	H22	110.6°	109.4°
C2	O	H23	109.5°	114.0°
O1	C5	C4	121.3°	120.0°
O1	C5	C13	118.4°	120.1°
C5	C4	C3	120.3°	120.0°
C4	C5	C13	120.3°	119.9°
C5	C4	H19	119.8°	120.0°
C4	C3	C2	123.1°	120.0°
C4	C3	C15	118.3°	120.0°
C3	C4	H19	119.8°	120.0°
C2	C3	C15	118.6°	120.0°
C3	C2	H22	109.2°	109.5°
C5	C13	C14	119.1°	119.9°
C5	C13	H20	120.4°	120.0°
C3	C15	C14	121.0°	120.2°
C3	C15	H6	119.5°	119.9°
C13	C14	C15	120.8°	120.1°
C14	C13	H20	120.4°	120.1°
C13	C14	H21	119.6°	119.9°
C14	C15	H6	119.5°	120.0°
C15	C14	H21	119.5°	120.0°
H1	C9	H2	109.5°	109.4°
H4	C1	H5	109.4°	109.5°
H8	C12	H9	109.4°	109.5°
H10	C11	H11	109.5°	109.4°
H12	C8	H13	109.4°	109.4°
H14	C10	H15	109.5°	109.4°
H14	C10	H16	109.5°	109.4°
H15	C10	H16	109.4°	109.5°
H17	C6	H18	109.5°	109.4°
H24	C	H25	109.5°	109.4°
H26	N	H27	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C12	C11	H8	120.5°	120.0°
O2	C12	C11	H9	120.5°	119.9°
O2	C12	C11	C7	155.6°	174.2°
O2	C12	H8	H9	118.6°	120.1°
O2	C12	C11	H10	83.9°	54.1°
O2	C12	C11	H11	35.0°	65.8°
C12	C11	C7	H10	120.5°	120.0°
C12	C11	C7	H11	120.5°	120.0°
C12	C11	C7	C6	156.7°	65.8°
C12	C11	C7	C8	76.5°	174.2°
C12	C11	C7	H3	40.7°	54.2°
C11	C12	O2	H7	180.0°	180.0°
C11	C12	H8	H9	118.7°	120.0°
C12	C11	H10	H11	118.4°	119.9°
C11	C7	C6	C8	123.9°	120.0°
C11	C7	C6	H3	115.9°	120.0°
C11	C7	C8	H3	117.3°	120.0°
C11	C7	C8	C9	171.1°	65.0°
C11	C7	C6	O1	79.6°	65.7°
C7	C11	C12	H8	35.1°	54.1°
C7	C11	C12	H9	84.0°	65.9°
C7	C11	H10	H11	118.3°	120.0°
C11	C7	C8	H12	68.1°	55.0°
C11	C7	C8	H13	50.2°	175.0°
C11	C7	C6	H17	160.5°	54.4°
C11	C7	C6	H18	40.3°	174.3°
C6	C7	C8	H3	120.3°	120.0°
C6	C7	C8	C9	66.5°	175.0°
C7	C6	O1	H17	119.9°	120.0°
C7	C6	O1	H18	119.9°	120.0°
C7	C6	O1	C5	177.8°	180.0°
C6	C7	C11	H10	36.2°	174.2°
C6	C7	C11	H11	82.7°	54.2°
C6	C7	C8	H12	54.3°	65.0°
C6	C7	C8	H13	172.6°	55.0°
C7	C6	H17	H18	120.2°	119.9°
C7	C8	C9	H12	120.9°	120.0°
C7	C8	C9	H13	120.9°	120.0°
C7	C8	C9	C10	171.6°	NaN°
C8	C7	C6	O1	44.3°	174.3°
C7	C8	C9	H1	51.1°	60.0°
C7	C8	C9	H2	67.9°	60.0°
C8	C7	C11	H10	163.0°	54.2°
C8	C7	C11	H11	44.0°	65.8°
C7	C8	H12	H13	117.2°	120.0°
C8	C7	C6	H17	75.6°	65.6°
C8	C7	C6	H18	164.3°	54.3°
N	C	C1	H24	120.7°	119.9°
N	C	C1	H25	120.7°	120.1°
N	C	C1	C2	58.1°	180.0°
N	C	C1	H4	62.3°	60.0°
N	C	C1	H5	178.5°	60.0°
N	C	H24	H25	117.9°	120.0°
C	N	H26	H27	120.0°	124.0°
C8	C9	C10	H1	120.6°	120.1°
C8	C9	C10	H2	120.5°	120.0°
C8	C9	H1	H2	118.4°	120.0°
C9	C8	C7	H3	53.8°	55.0°
C9	C8	H12	H13	117.3°	120.0°
C8	C9	C10	H14	180.0°	60.0°
C8	C9	C10	H15	60.0°	60.0°
C8	C9	C10	H16	60.0°	179.9°
C10	C9	H1	H2	118.3°	119.9°
C10	C9	C8	H12	67.5°	60.0°
C10	C9	C8	H13	50.7°	60.0°
C9	C10	H14	H15	120.0°	120.0°
C9	C10	H14	H16	120.0°	120.0°
C9	C10	H15	H16	120.0°	120.1°
C6	O1	C5	C4	3.6°	179.7°
C6	O1	C5	C13	178.3°	0.0°
O1	C6	C7	H3	164.5°	54.3°
O1	C6	H17	H18	120.3°	120.0°
C	C1	C2	H4	120.4°	120.0°
C	C1	C2	H5	120.4°	120.0°
C	C1	C2	O	66.3°	65.0°
C	C1	C2	C3	172.2°	175.0°
C	C1	H4	H5	118.9°	120.0°
C	C1	C2	H22	51.7°	55.0°
C1	C	H24	H25	117.9°	120.0°
C1	C	N	H26	180.0°	56.0°
C1	C	N	H27	60.0°	180.0°
C1	C2	O	C3	120.3°	120.0°
C1	C2	O	H22	117.1°	120.0°
C1	C2	C3	C4	40.5°	100.0°
C1	C2	C3	H22	120.6°	120.0°
C1	C2	C3	C15	142.6°	80.6°
C2	C1	H4	H5	118.9°	120.0°
C1	C2	O	H23	180.0°	60.0°
C2	C1	C	H24	178.8°	60.0°
C2	C1	C	H25	62.6°	60.0°
O	C2	C3	C4	75.5°	140.0°
O	C2	C3	H22	123.4°	120.0°
O	C2	C3	C15	101.4°	39.5°
O	C2	C1	H4	54.0°	175.0°
O	C2	C1	H5	173.3°	55.0°
O1	C5	C4	C13	178.0°	179.7°
O1	C5	C4	C3	179.8°	179.7°
O1	C5	C13	C14	177.8°	180.0°
C5	O1	C6	H17	57.9°	60.0°
C5	O1	C6	H18	62.3°	60.0°
O1	C5	C4	H19	0.2°	0.3°
O1	C5	C13	H20	2.2°	0.0°
C5	C4	C3	H19	180.0°	180.0°
C5	C4	C3	C2	179.9°	180.0°
C5	C4	C3	C15	3.0°	0.6°
C4	C5	C13	C14	0.3°	0.3°
C4	C5	C13	H20	179.7°	179.7°
C4	C3	C2	C15	176.9°	179.4°
C3	C4	C5	C13	1.8°	0.0°
C4	C3	C15	C14	2.4°	0.8°
C4	C3	C15	H6	177.6°	179.8°
C4	C3	C2	H22	161.1°	20.0°
C2	C3	C15	C14	179.4°	179.7°
C3	C2	C1	H4	67.4°	55.0°
C3	C2	C1	H5	51.9°	65.0°
C2	C3	C15	H6	0.6°	0.3°
C2	C3	C4	H19	0.1°	0.0°
C3	C2	O	H23	59.7°	60.1°
C5	C13	C14	H20	180.0°	180.0°
C5	C13	C14	C15	1.0°	0.0°
C13	C5	C4	H19	178.3°	180.0°
C5	C13	C14	H21	179.0°	179.4°
C3	C15	C14	C13	0.4°	0.5°
C3	C15	C14	H6	180.0°	179.4°
C15	C3	C4	H19	177.0°	179.5°
C3	C15	C14	H21	179.6°	180.0°
C15	C3	C2	H22	22.0°	159.4°
C13	C14	C15	H21	180.0°	179.4°
C13	C14	C15	H6	179.6°	180.0°
C15	C14	C13	H20	179.0°	180.0°
H1	C9	C8	H12	171.9°	60.0°
H1	C9	C8	H13	69.8°	180.0°
H1	C9	C10	H14	59.4°	180.0°
H1	C9	C10	H15	179.5°	60.0°
H1	C9	C10	H16	60.6°	60.0°
H2	C9	C8	H12	53.0°	180.0°
H2	C9	C8	H13	171.2°	60.0°
H2	C9	C10	H14	59.5°	60.0°
H2	C9	C10	H15	60.5°	180.0°
H2	C9	C10	H16	179.5°	59.9°
H3	C7	C11	H10	79.9°	65.8°
H3	C7	C11	H11	161.2°	174.2°
H3	C7	C8	H12	174.7°	175.0°
H3	C7	C8	H13	67.1°	65.0°
H3	C7	C6	H17	44.6°	174.3°
H3	C7	C6	H18	75.6°	65.7°
H4	C1	C2	H22	172.1°	65.0°
H4	C1	C	H24	58.4°	180.0°
H4	C1	C	H25	177.0°	60.0°
H5	C1	C2	H22	68.7°	175.0°
H5	C1	C	H24	60.9°	60.0°
H5	C1	C	H25	57.8°	180.0°
H6	C15	C14	H21	0.4°	0.6°
H7	O2	C12	H8	59.5°	60.0°
H7	O2	C12	H9	59.5°	60.1°
H8	C12	C11	H10	155.6°	65.9°
H8	C12	C11	H11	85.4°	174.2°
H9	C12	C11	H10	36.5°	174.1°
H9	C12	C11	H11	155.5°	54.1°
H14	C10	H15	H16	120.0°	119.9°
H20	C13	C14	H21	1.0°	0.6°
H22	C2	O	H23	62.9°	179.9°
H24	C	N	H26	59.3°	64.0°
H24	C	N	H27	60.7°	60.0°
H25	C	N	H26	59.3°	176.1°
H25	C	N	H27	179.4°	60.0°

Release date:	2017-05-17
Definition date:	2017-01-26
Last modified:	2017-05-12
Release status:	REL
Processing site:	RCSB
Derived from:	5ULG