HCK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C51	O49	sing	1.43Å	1.43Å
O49	C40	sing	1.36Å	1.40Å
C39	C40	doub	1.39Å	1.42Å	Aromatic
C39	C38	sing	1.38Å	1.41Å	Aromatic
C40	C41	sing	1.39Å	1.41Å	Aromatic
C38	C33	doub	1.40Å	1.41Å	Aromatic
C41	C42	doub	1.38Å	1.41Å	Aromatic
C33	C42	sing	1.40Å	1.41Å	Aromatic
C33	C32	sing	1.48Å	1.48Å
O36	C32	doub	1.22Å	1.22Å
C32	N30	sing	1.35Å	1.35Å
N30	C17	sing	1.39Å	1.47Å
S18	C17	sing	1.71Å	1.72Å	Aromatic
S18	C13	sing	1.76Å	1.69Å	Aromatic
C17	N16	doub	1.30Å	1.37Å	Aromatic
C3	C4	doub	1.36Å	1.40Å	Aromatic
C3	C2	sing	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.40Å	1.41Å	Aromatic
C13	C2	sing	1.47Å	1.39Å
C13	C15	doub	1.35Å	1.41Å	Aromatic
N16	C15	sing	1.31Å	1.37Å	Aromatic
C2	C1	doub	1.40Å	1.41Å	Aromatic
O28	C24	doub	1.22Å	1.23Å
C5	C24	sing	1.47Å	1.47Å
C5	C6	doub	1.40Å	1.41Å	Aromatic
C24	O26	sing	1.35Å	1.23Å
C1	C6	sing	1.36Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
O26	H6	sing	0.97Å	0.95Å
N30	H7	sing	0.97Å	1.00Å
C38	H8	sing	1.08Å	1.08Å
C39	H9	sing	1.08Å	1.08Å
C41	H10	sing	1.08Å	1.08Å
C42	H11	sing	1.08Å	1.08Å
C51	H12	sing	1.09Å	1.10Å
C51	H13	sing	1.09Å	1.10Å
C51	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C51	O49	C40	117.8°	117.0°
O49	C51	H12	109.5°	109.5°
O49	C51	H13	109.5°	109.4°
O49	C51	H14	109.5°	109.5°
O49	C40	C39	123.1°	119.9°
O49	C40	C41	116.4°	119.9°
C40	C39	C38	119.6°	120.1°
C39	C40	C41	120.5°	120.2°
C40	C39	H9	120.2°	120.0°
C39	C38	C33	119.7°	119.9°
C39	C38	H8	120.2°	120.1°
C38	C39	H9	120.2°	119.9°
C40	C41	C42	119.8°	120.0°
C40	C41	H10	120.1°	120.0°
C38	C33	C42	120.6°	119.8°
C38	C33	C32	118.3°	120.0°
C33	C38	H8	120.1°	120.1°
C41	C42	C33	119.6°	119.9°
C42	C41	H10	120.1°	120.0°
C41	C42	H11	120.2°	120.0°
C42	C33	C32	121.1°	120.1°
C33	C42	H11	120.2°	120.0°
C33	C32	O36	122.9°	120.0°
C33	C32	N30	116.0°	120.0°
O36	C32	N30	121.1°	120.0°
C32	N30	C17	120.3°	120.0°
C32	N30	H7	119.8°	120.0°
N30	C17	S18	123.6°	124.9°
N30	C17	N16	123.9°	124.9°
C17	N30	H7	119.8°	120.0°
C17	S18	C13	90.4°	90.4°
S18	C17	N16	112.4°	110.3°
S18	C13	C2	122.1°	126.0°
S18	C13	C15	113.2°	107.9°
C17	N16	C15	113.1°	117.2°
C4	C3	C2	119.5°	120.0°
C3	C4	C5	118.6°	120.1°
C4	C3	H2	120.2°	120.1°
C3	C4	H3	120.7°	120.0°
C3	C2	C13	117.9°	120.0°
C3	C2	C1	121.8°	120.0°
C2	C3	H2	120.2°	120.0°
C4	C5	C24	120.0°	120.1°
C4	C5	C6	121.5°	119.9°
C5	C4	H3	120.7°	120.0°
C2	C13	C15	124.7°	126.0°
C13	C2	C1	120.3°	120.0°
C13	C15	N16	110.8°	114.2°
C13	C15	H5	124.6°	122.9°
N16	C15	H5	124.6°	122.9°
C2	C1	C6	118.6°	120.0°
C2	C1	H1	120.7°	120.0°
O28	C24	C5	119.9°	120.0°
O28	C24	O26	122.3°	120.0°
C24	C5	C6	118.5°	120.0°
C5	C24	O26	117.8°	120.0°
C5	C6	C1	119.9°	120.0°
C5	C6	H4	120.0°	119.9°
C24	O26	H6	109.5°	117.0°
C6	C1	H1	120.7°	120.0°
C1	C6	H4	120.1°	120.1°
H12	C51	H13	109.4°	109.5°
H12	C51	H14	109.5°	109.5°
H13	C51	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C51	O49	C40	C39	0.3°	180.0°
C51	O49	C40	C41	178.6°	0.0°
O49	C51	H12	H13	120.0°	119.9°
O49	C51	H12	H14	120.0°	120.0°
O49	C51	H13	H14	120.0°	120.0°
O49	C40	C39	C41	178.8°	180.0°
O49	C40	C39	C38	179.5°	180.0°
O49	C40	C41	C42	179.5°	180.0°
O49	C40	C39	H9	0.5°	0.1°
O49	C40	C41	H10	0.5°	0.0°
C40	O49	C51	H12	180.0°	180.0°
C40	O49	C51	H13	60.0°	60.0°
C40	O49	C51	H14	60.0°	60.0°
C40	C39	C38	H9	180.0°	179.9°
C40	C39	C38	C33	0.4°	0.0°
C39	C40	C41	C42	1.7°	0.0°
C40	C39	C38	H8	179.6°	179.9°
C39	C40	C41	H10	178.3°	179.9°
C38	C39	C40	C41	1.7°	0.0°
C39	C38	C33	H8	180.0°	179.9°
C39	C38	C33	C42	1.0°	0.0°
C39	C38	C33	C32	179.5°	179.8°
C40	C41	C42	H10	180.0°	180.0°
C40	C41	C42	C33	0.3°	0.0°
C41	C40	C39	H9	178.3°	180.0°
C40	C41	C42	H11	179.7°	179.6°
C38	C33	C42	C41	1.0°	0.0°
C38	C33	C42	C32	179.5°	179.7°
C38	C33	C32	O36	13.8°	179.7°
C38	C33	C32	N30	164.7°	0.3°
C33	C38	C39	H9	179.6°	180.0°
C38	C33	C42	H11	179.0°	179.6°
C41	C42	C33	H11	180.0°	179.7°
C41	C42	C33	C32	179.4°	179.8°
C42	C33	C32	O36	165.8°	0.0°
C42	C33	C32	N30	15.7°	180.0°
C42	C33	C38	H8	179.0°	179.9°
C33	C42	C41	H10	179.7°	179.9°
C33	C32	O36	N30	178.5°	180.0°
C33	C32	N30	C17	164.5°	180.0°
C33	C32	N30	H7	15.5°	0.0°
C32	C33	C38	H8	0.5°	0.3°
C32	C33	C42	H11	0.6°	0.1°
O36	C32	N30	C17	14.0°	0.0°
O36	C32	N30	H7	166.0°	180.0°
C32	N30	C17	H7	180.0°	180.0°
C32	N30	C17	S18	8.3°	179.7°
C32	N30	C17	N16	170.8°	0.1°
N30	C17	S18	N16	179.2°	179.8°
N30	C17	S18	C13	178.9°	179.9°
N30	C17	N16	C15	178.8°	180.0°
C17	S18	C13	C2	178.8°	180.0°
C17	S18	C13	C15	0.2°	0.3°
S18	C17	N16	C15	0.4°	0.2°
S18	C17	N30	H7	171.6°	0.3°
C13	S18	C17	N16	0.3°	0.3°
S18	C13	C2	C3	5.1°	179.7°
S18	C13	C2	C15	178.9°	179.7°
S18	C13	C15	N16	0.0°	0.3°
S18	C13	C2	C1	175.6°	0.3°
S18	C13	C15	H5	180.0°	179.8°
C17	N16	C15	C13	0.2°	0.1°
C17	N16	C15	H5	179.8°	180.0°
N16	C17	N30	H7	9.2°	180.0°
C4	C3	C2	H2	180.0°	180.0°
C3	C4	C5	H3	180.0°	180.0°
C4	C3	C2	C13	178.7°	180.0°
C4	C3	C2	C1	2.0°	0.0°
C3	C4	C5	C24	178.6°	180.0°
C3	C4	C5	C6	2.3°	0.0°
C2	C3	C4	C5	0.3°	0.0°
C3	C2	C13	C1	179.3°	180.0°
C3	C2	C13	C15	176.0°	0.0°
C3	C2	C1	C6	2.2°	0.0°
C3	C2	C1	H1	177.8°	179.8°
C2	C3	C4	H3	179.7°	180.0°
C4	C5	C24	O28	14.4°	0.0°
C4	C5	C24	C6	179.1°	180.0°
C4	C5	C24	O26	163.2°	180.0°
C4	C5	C6	C1	2.1°	0.0°
C5	C4	C3	H2	179.7°	180.0°
C4	C5	C6	H4	177.9°	179.8°
C2	C13	C15	N16	179.0°	180.0°
C13	C2	C1	C6	178.5°	180.0°
C13	C2	C1	H1	1.5°	0.3°
C13	C2	C3	H2	1.3°	0.0°
C2	C13	C15	H5	1.0°	0.1°
C13	C15	N16	H5	180.0°	179.9°
C15	C13	C2	C1	3.4°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	178.0°	180.0°
C2	C1	C6	H4	179.9°	179.7°
O28	C24	C5	O26	177.6°	179.9°
O28	C24	C5	C6	164.7°	179.9°
O28	C24	O26	H6	0.0°	0.1°
C24	C5	C6	C1	178.8°	180.0°
C24	C5	C4	H3	1.4°	0.0°
C24	C5	C6	H4	1.2°	0.3°
C5	C24	O26	H6	177.5°	180.0°
C6	C5	C24	O26	17.7°	0.0°
C5	C6	C1	H4	180.0°	179.7°
C5	C6	C1	H1	179.8°	179.7°
C6	C5	C4	H3	177.7°	180.0°
H1	C1	C6	H4	0.2°	0.0°
H2	C3	C4	H3	0.3°	0.0°
H8	C38	C39	H9	0.4°	0.1°
H10	C41	C42	H11	0.3°	0.4°
H12	C51	H13	H14	120.0°	120.0°

Release date:	2016-03-30
Definition date:	2015-11-17
Last modified:	2016-03-25
Release status:	REL
Processing site:	PDBJ
Derived from:	5B0X