9RK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.35Å	1.33Å	Aromatic
C17	C16	sing	1.40Å	1.44Å	Aromatic
C18	O19	sing	1.34Å	1.39Å	Aromatic
C16	C14	doub	1.37Å	1.36Å	Aromatic
O19	C14	sing	1.35Å	1.37Å	Aromatic
C14	C13	sing	1.47Å	1.49Å
C1	C6	doub	1.38Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.37Å	Aromatic
C6	C5	sing	1.39Å	1.38Å	Aromatic
C13	N12	sing	1.35Å	1.34Å
C13	O15	doub	1.22Å	1.24Å
O10	C5	sing	1.36Å	1.38Å
O10	C9	sing	1.43Å	1.46Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.39Å	1.41Å	Aromatic
N12	C11	sing	1.46Å	1.46Å
C9	C8	sing	1.54Å	1.52Å
C4	C3	sing	1.39Å	1.40Å	Aromatic
C4	O7	sing	1.36Å	1.38Å
O7	C8	sing	1.43Å	1.45Å
C8	C11	sing	1.53Å	1.52Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
N12	H11	sing	0.97Å	1.00Å
C17	H12	sing	1.08Å	1.08Å
C18	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C17	C16	106.8°	107.1°
C17	C18	O19	110.5°	108.7°
C18	C17	H12	126.6°	126.4°
C17	C18	H13	124.7°	125.6°
C17	C16	C14	106.5°	106.7°
C17	C16	H8	126.8°	126.7°
C16	C17	H12	126.6°	126.4°
C18	O19	C14	106.5°	109.4°
O19	C18	H13	124.8°	125.7°
C16	C14	O19	109.8°	108.0°
C16	C14	C13	132.1°	126.0°
C14	C16	H8	126.8°	126.6°
O19	C14	C13	118.1°	126.0°
C14	C13	N12	116.6°	120.1°
C14	C13	O15	120.4°	120.0°
C6	C1	C2	120.5°	120.1°
C1	C6	C5	119.9°	120.1°
C6	C1	H1	119.7°	120.0°
C1	C6	H4	120.0°	120.0°
C1	C2	C3	120.2°	120.1°
C2	C1	H1	119.7°	119.9°
C1	C2	H2	119.9°	120.0°
C6	C5	O10	117.7°	119.4°
C6	C5	C4	119.8°	119.8°
C5	C6	H4	120.1°	120.0°
N12	C13	O15	122.9°	120.0°
C13	N12	C11	122.9°	120.0°
C13	N12	H11	118.5°	120.0°
C5	O10	C9	117.5°	116.7°
O10	C5	C4	122.3°	120.8°
O10	C9	C8	114.9°	108.2°
O10	C9	H9	108.1°	109.7°
O10	C9	H10	108.1°	109.8°
C2	C3	C4	119.8°	120.1°
C3	C2	H2	119.9°	119.9°
C2	C3	H3	120.1°	120.0°
C5	C4	C3	119.6°	119.8°
C5	C4	O7	122.5°	120.8°
N12	C11	C8	117.8°	109.5°
N12	C11	H6	107.3°	109.4°
N12	C11	H7	107.3°	109.5°
C11	N12	H11	118.6°	120.0°
C9	C8	O7	114.6°	108.2°
C9	C8	C11	116.8°	109.7°
C9	C8	H5	105.7°	109.7°
C8	C9	H9	108.1°	109.7°
C8	C9	H10	108.1°	109.7°
C3	C4	O7	117.4°	119.4°
C4	C3	H3	120.1°	119.9°
C4	O7	C8	113.8°	116.7°
O7	C8	C11	106.8°	109.7°
O7	C8	H5	106.5°	109.7°
C11	C8	H5	105.7°	109.7°
C8	C11	H6	107.3°	109.5°
C8	C11	H7	107.4°	109.5°
H6	C11	H7	109.5°	109.5°
H9	C9	H10	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C17	C16	H12	180.0°	179.7°
C17	C18	O19	H13	180.0°	179.7°
C18	C17	C16	C14	0.6°	0.0°
C17	C18	O19	C14	0.1°	0.4°
C18	C17	C16	H8	179.4°	179.7°
C16	C17	C18	O19	0.4°	0.3°
C17	C16	C14	H8	180.0°	179.7°
C17	C16	C14	O19	0.5°	0.2°
C17	C16	C14	C13	179.7°	179.7°
C16	C17	C18	H13	179.6°	180.0°
C18	O19	C14	C16	0.3°	0.4°
C18	O19	C14	C13	179.6°	179.5°
O19	C18	C17	H12	179.6°	180.0°
C16	C14	O19	C13	179.3°	179.9°
C16	C14	C13	N12	5.7°	180.0°
C16	C14	C13	O15	172.4°	0.0°
C14	C16	C17	H12	179.5°	179.7°
O19	C14	C13	N12	173.4°	0.1°
O19	C14	C13	O15	8.5°	180.0°
O19	C14	C16	H8	179.5°	180.0°
C14	O19	C18	H13	179.9°	179.9°
C14	C13	N12	O15	178.1°	180.0°
C14	C13	N12	C11	166.5°	180.0°
C13	C14	C16	H8	0.3°	0.0°
C14	C13	N12	H11	13.6°	0.1°
C6	C1	C2	H1	180.0°	179.7°
C1	C6	C5	H4	180.0°	180.0°
C1	C6	C5	O10	174.2°	179.7°
C6	C1	C2	C3	0.1°	0.0°
C1	C6	C5	C4	1.1°	0.1°
C6	C1	C2	H2	179.9°	180.0°
C2	C1	C6	C5	2.4°	0.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	3.9°	0.0°
C1	C2	C3	H3	176.1°	180.0°
C2	C1	C6	H4	177.6°	180.0°
C6	C5	O10	C4	175.3°	179.8°
C6	C5	O10	C9	171.3°	162.9°
C6	C5	C4	C3	2.6°	0.1°
C6	C5	C4	O7	170.0°	179.7°
C5	C6	C1	H1	177.5°	179.7°
C13	N12	C11	H11	180.0°	179.9°
C13	N12	C11	C8	94.1°	180.0°
C13	N12	C11	H6	144.7°	60.0°
C13	N12	C11	H7	27.1°	60.0°
O15	C13	N12	C11	11.6°	0.0°
O15	C13	N12	H11	168.4°	179.9°
C5	O10	C9	C8	21.9°	46.2°
O10	C5	C4	C3	177.8°	179.7°
O10	C5	C4	O7	5.1°	0.5°
O10	C5	C6	H4	5.8°	0.3°
C5	O10	C9	H9	142.6°	73.4°
C5	O10	C9	H10	98.9°	165.9°
C9	O10	C5	C4	4.0°	17.4°
O10	C9	C8	H9	120.8°	119.7°
O10	C9	C8	H10	120.8°	119.7°
O10	C9	C8	O7	41.3°	59.7°
O10	C9	C8	C11	167.2°	179.4°
O10	C9	C8	H5	75.6°	60.0°
O10	C9	H9	H10	117.5°	120.7°
C2	C3	C4	C5	5.2°	0.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	O7	167.9°	179.7°
C3	C2	C1	H1	179.9°	179.7°
C5	C4	C3	O7	173.0°	179.8°
C5	C4	O7	C8	24.6°	17.3°
C5	C4	C3	H3	174.8°	180.0°
C4	C5	C6	H4	178.8°	179.9°
N12	C11	C8	C9	61.5°	175.6°
N12	C11	C8	O7	68.2°	65.6°
N12	C11	C8	H6	121.2°	120.0°
N12	C11	C8	H7	121.2°	120.0°
N12	C11	C8	H5	178.7°	55.0°
N12	C11	H6	H7	116.2°	120.0°
C9	C8	O7	C4	41.8°	46.2°
C9	C8	O7	C11	131.0°	119.7°
C9	C8	O7	H5	116.5°	119.7°
C9	C8	C11	H5	117.2°	120.6°
C9	C8	C11	H6	59.7°	55.6°
C9	C8	C11	H7	177.3°	64.4°
C8	C9	H9	H10	117.5°	120.5°
C3	C4	O7	C8	162.6°	162.8°
C4	C3	C2	H2	176.1°	180.0°
C4	O7	C8	C11	172.7°	165.9°
O7	C4	C3	H3	12.1°	0.2°
C4	O7	C8	H5	74.7°	73.5°
O7	C8	C11	H5	113.1°	120.6°
O7	C8	C11	H6	170.6°	174.4°
O7	C8	C11	H7	53.0°	54.4°
O7	C8	C9	H9	162.1°	60.0°
O7	C8	C9	H10	79.5°	179.4°
C8	C11	H6	H7	116.2°	120.0°
C11	C8	C9	H9	72.0°	59.7°
C11	C8	C9	H10	46.5°	60.9°
C8	C11	N12	H11	85.9°	0.1°
H1	C1	C2	H2	0.1°	0.2°
H1	C1	C6	H4	2.5°	0.3°
H2	C2	C3	H3	3.9°	0.1°
H5	C8	C11	H6	57.5°	65.0°
H5	C8	C11	H7	60.1°	175.0°
H5	C8	C9	H9	45.2°	179.6°
H5	C8	C9	H10	163.6°	59.8°
H6	C11	N12	H11	35.3°	120.1°
H7	C11	N12	H11	152.9°	119.9°
H8	C16	C17	H12	0.5°	0.0°
H12	C17	C18	H13	0.4°	0.3°

Release date:	2018-08-22
Definition date:	2017-07-03
Last modified:	2018-08-17
Release status:	REL
Processing site:	EBI
Derived from:	5OCO