GRK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	O11	sing	1.43Å	1.43Å
C7	C6	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.38Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
O11	C8	sing	1.36Å	1.37Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
N2	O1	sing	1.42Å	1.39Å
N2	C3	sing	1.35Å	1.33Å
C5	C3	sing	1.48Å	1.50Å
C5	C10	doub	1.40Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C9	N13	sing	1.40Å	1.41Å
C3	O4	doub	1.22Å	1.23Å
N13	C14	sing	1.35Å	1.35Å
O15	C14	doub	1.21Å	1.23Å
C14	C16	sing	1.51Å	1.52Å
C16	C17	sing	1.51Å	1.51Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.39Å	Aromatic
C17	C22	sing	1.38Å	1.39Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C22	C21	doub	1.38Å	1.38Å	Aromatic
C20	C21	sing	1.38Å	1.38Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C16	H6	sing	1.09Å	1.10Å
C16	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
C21	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å
N13	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
O1	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	O11	C8	117.5°	117.0°
O11	C12	H3	109.5°	109.5°
O11	C12	H4	109.5°	109.5°
O11	C12	H5	109.4°	109.5°
C6	C7	C8	119.4°	120.2°
C7	C6	C5	120.9°	120.0°
C7	C6	H1	119.6°	120.0°
C6	C7	H13	120.3°	119.9°
C7	C8	O11	124.5°	119.9°
C7	C8	C9	120.6°	120.1°
C8	C7	H13	120.3°	119.9°
C6	C5	C3	119.3°	120.0°
C6	C5	C10	119.6°	119.9°
C5	C6	H1	119.5°	120.0°
O11	C8	C9	114.9°	120.0°
C8	C9	C10	119.5°	120.0°
C8	C9	N13	117.3°	120.0°
O1	N2	C3	121.9°	120.1°
O1	N2	H15	119.1°	120.0°
N2	O1	H16	109.5°	114.0°
N2	C3	C5	113.9°	120.1°
N2	C3	O4	124.3°	120.0°
C3	N2	H15	119.0°	119.9°
C3	C5	C10	121.0°	120.1°
C5	C3	O4	121.7°	120.0°
C5	C10	C9	120.0°	119.8°
C5	C10	H2	120.0°	120.1°
C10	C9	N13	123.2°	120.0°
C9	C10	H2	120.0°	120.1°
C9	N13	C14	128.3°	120.0°
C9	N13	H14	115.8°	120.0°
N13	C14	O15	123.7°	120.0°
N13	C14	C16	114.5°	120.0°
C14	N13	H14	115.8°	120.0°
O15	C14	C16	121.8°	120.0°
C14	C16	C17	113.1°	109.5°
C14	C16	H6	108.5°	109.5°
C14	C16	H7	108.5°	109.5°
C16	C17	C18	120.7°	120.0°
C16	C17	C22	120.9°	120.0°
C17	C16	H6	108.5°	109.5°
C17	C16	H7	108.6°	109.5°
C17	C18	C19	120.8°	120.0°
C18	C17	C22	118.4°	119.9°
C17	C18	H8	119.6°	119.9°
C18	C19	C20	120.2°	120.0°
C19	C18	H8	119.6°	120.0°
C18	C19	H9	119.9°	120.1°
C17	C22	C21	120.7°	120.0°
C17	C22	H12	119.7°	120.0°
C19	C20	C21	119.6°	120.0°
C20	C19	H9	119.9°	119.9°
C19	C20	H10	120.2°	120.0°
C22	C21	C20	120.3°	120.0°
C22	C21	H11	119.8°	120.0°
C21	C22	H12	119.6°	120.0°
C21	C20	H10	120.2°	120.0°
C20	C21	H11	119.9°	120.0°
H3	C12	H4	109.5°	109.4°
H3	C12	H5	109.5°	109.5°
H4	C12	H5	109.5°	109.5°
H6	C16	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	O11	C8	C7	0.1°	0.2°
C12	O11	C8	C9	178.5°	180.0°
O11	C12	H3	H4	120.0°	120.0°
O11	C12	H3	H5	120.0°	120.0°
O11	C12	H4	H5	120.0°	120.0°
C6	C7	C8	H13	180.0°	179.9°
C7	C6	C5	H1	180.0°	179.9°
C6	C7	C8	O11	177.4°	179.7°
C6	C7	C8	C9	0.8°	0.1°
C7	C6	C5	C3	173.4°	179.9°
C7	C6	C5	C10	1.8°	0.1°
C8	C7	C6	C5	0.6°	0.1°
C7	C8	O11	C9	178.4°	179.8°
C7	C8	C9	C10	1.0°	0.1°
C7	C8	C9	N13	179.2°	180.0°
C8	C7	C6	H1	179.5°	180.0°
C6	C5	C3	N2	14.1°	0.0°
C6	C5	C3	C10	175.1°	180.0°
C6	C5	C10	C9	1.6°	0.1°
C6	C5	C3	O4	168.3°	180.0°
C6	C5	C10	H2	178.4°	180.0°
C5	C6	C7	H13	179.4°	180.0°
O11	C8	C9	C10	177.4°	179.7°
O11	C8	C9	N13	0.8°	0.2°
C8	O11	C12	H3	180.0°	59.9°
C8	O11	C12	H4	60.0°	60.0°
C8	O11	C12	H5	60.0°	180.0°
O11	C8	C7	H13	2.5°	0.2°
C8	C9	C10	C5	0.2°	0.1°
C8	C9	C10	N13	178.1°	179.9°
C8	C9	N13	C14	121.5°	145.2°
C8	C9	C10	H2	179.8°	180.0°
C9	C8	C7	H13	179.2°	180.0°
C8	C9	N13	H14	58.5°	34.7°
O1	N2	C3	H15	180.0°	180.0°
O1	N2	C3	C5	169.9°	180.0°
O1	N2	C3	O4	7.6°	0.0°
N2	C3	C5	O4	177.6°	180.0°
N2	C3	C5	C10	161.0°	180.0°
C3	N2	O1	H16	3.4°	180.0°
C3	C5	C10	C9	173.5°	179.9°
C3	C5	C6	H1	6.6°	0.0°
C3	C5	C10	H2	6.5°	0.0°
C5	C3	N2	H15	10.2°	0.0°
C5	C10	C9	H2	180.0°	179.9°
C5	C10	C9	N13	177.9°	180.0°
C10	C5	C3	O4	16.6°	0.0°
C10	C5	C6	H1	178.2°	180.0°
C10	C9	N13	C14	60.3°	34.7°
C10	C9	N13	H14	119.7°	145.4°
C9	N13	C14	H14	180.0°	179.9°
C9	N13	C14	O15	6.0°	4.5°
C9	N13	C14	C16	173.1°	175.5°
N13	C9	C10	H2	2.1°	0.1°
O4	C3	N2	H15	172.3°	180.0°
N13	C14	O15	C16	179.0°	179.9°
N13	C14	C16	C17	172.8°	180.0°
N13	C14	C16	H6	66.7°	60.0°
N13	C14	C16	H7	52.2°	60.0°
O15	C14	C16	C17	6.3°	0.0°
O15	C14	C16	H6	114.2°	120.0°
O15	C14	C16	H7	126.9°	120.0°
O15	C14	N13	H14	174.0°	175.5°
C14	C16	C17	H6	120.5°	120.0°
C14	C16	C17	H7	120.5°	120.0°
C14	C16	C17	C18	108.3°	89.7°
C14	C16	C17	C22	70.4°	90.0°
C14	C16	H6	H7	118.3°	120.0°
C16	C14	N13	H14	6.9°	4.4°
C16	C17	C18	C22	178.7°	179.7°
C16	C17	C18	C19	178.1°	180.0°
C16	C17	C22	C21	178.1°	179.8°
C17	C16	H6	H7	118.4°	120.0°
C16	C17	C18	H8	1.9°	0.1°
C16	C17	C22	H12	1.9°	0.0°
C17	C18	C19	H8	180.0°	179.9°
C17	C18	C19	C20	0.1°	0.0°
C18	C17	C22	C21	0.6°	0.5°
C18	C17	C16	H6	12.3°	150.3°
C18	C17	C16	H7	131.2°	30.3°
C17	C18	C19	H9	179.9°	179.9°
C18	C17	C22	H12	179.4°	179.7°
C19	C18	C17	C22	0.5°	0.3°
C18	C19	C20	H9	180.0°	180.0°
C18	C19	C20	C21	0.3°	0.0°
C18	C19	C20	H10	179.7°	180.0°
C17	C22	C21	H12	180.0°	179.7°
C17	C22	C21	C20	0.2°	0.5°
C22	C17	C16	H6	169.1°	30.0°
C22	C17	C16	H7	50.2°	150.0°
C22	C17	C18	H8	179.4°	179.8°
C17	C22	C21	H11	179.8°	179.7°
C19	C20	C21	C22	0.2°	0.2°
C19	C20	C21	H10	180.0°	180.0°
C20	C19	C18	H8	179.9°	180.0°
C19	C20	C21	H11	179.8°	180.0°
C22	C21	C20	H11	180.0°	179.8°
C22	C21	C20	H10	179.8°	179.8°
C21	C20	C19	H9	179.7°	180.0°
C20	C21	C22	H12	179.8°	179.8°
H1	C6	C7	H13	0.6°	0.1°
H3	C12	H4	H5	120.0°	120.0°
H8	C18	C19	H9	0.1°	0.0°
H9	C19	C20	H10	0.3°	0.0°
H10	C20	C21	H11	0.2°	0.0°
H11	C21	C22	H12	0.2°	0.0°
H15	N2	O1	H16	176.6°	0.0°

Release date:	2018-10-31
Definition date:	2018-10-05
Last modified:	2018-10-26
Release status:	REL
Processing site:	EBI
Derived from:	6HTZ