PKJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S19	C20	sing	1.77Å	1.75Å	Aromatic
S19	C18	sing	1.77Å	1.71Å	Aromatic
C20	C21	doub	1.34Å	1.33Å	Aromatic
C21	C23	sing	1.48Å	1.47Å
C21	N22	sing	1.38Å	1.37Å	Aromatic
C18	N22	sing	1.37Å	1.34Å	Aromatic
C18	N17	doub	1.31Å	1.31Å	Aromatic
C24	C23	doub	1.40Å	1.38Å	Aromatic
C24	C25	sing	1.38Å	1.38Å	Aromatic
C23	C28	sing	1.40Å	1.38Å	Aromatic
C25	C26	doub	1.38Å	1.38Å	Aromatic
N22	C15	sing	1.38Å	1.35Å	Aromatic
C28	C27	doub	1.38Å	1.38Å	Aromatic
N17	N16	sing	1.29Å	1.37Å	Aromatic
C26	C27	sing	1.38Å	1.38Å	Aromatic
C26	C29	sing	1.51Å	1.48Å
C15	N16	doub	1.31Å	1.33Å	Aromatic
C15	S14	sing	1.76Å	1.76Å
S14	C13	sing	1.81Å	1.80Å
O1	C2	doub	1.21Å	1.23Å
C13	C2	sing	1.51Å	1.50Å
C2	N3	sing	1.35Å	1.35Å
N3	C4	sing	1.40Å	1.38Å
C5	C4	doub	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C4	C12	sing	1.39Å	1.37Å	Aromatic
C6	C7	doub	1.38Å	1.37Å	Aromatic
C12	C11	doub	1.38Å	1.36Å	Aromatic
C7	C11	sing	1.39Å	1.37Å	Aromatic
C7	O8	sing	1.37Å	1.36Å
C11	O10	sing	1.36Å	1.37Å
O8	C9	sing	1.44Å	1.45Å
O10	C9	sing	1.44Å	1.43Å
C24	H1	sing	1.08Å	1.08Å
C28	H2	sing	1.08Å	1.08Å
C25	H3	sing	1.08Å	1.08Å
C27	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C29	H11	sing	1.09Å	1.10Å
C29	H12	sing	1.09Å	1.10Å
C29	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
N3	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	S19	C18	90.0°	94.6°
S19	C20	C21	112.8°	105.7°
S19	C20	H8	123.6°	127.2°
S19	C18	N22	109.3°	106.1°
S19	C18	N17	135.9°	145.6°
C20	C21	C23	124.8°	120.9°
C20	C21	N22	109.9°	118.2°
C21	C20	H8	123.6°	127.2°
C23	C21	N22	125.2°	120.9°
C21	C23	C24	123.4°	120.1°
C21	C23	C28	117.9°	120.1°
C21	N22	C18	118.0°	115.5°
C21	N22	C15	138.6°	140.1°
N22	C18	N17	114.8°	108.3°
C18	N22	C15	103.4°	104.4°
C18	N17	N16	103.1°	109.6°
C23	C24	C25	120.1°	119.8°
C24	C23	C28	118.8°	119.7°
C23	C24	H1	119.9°	120.1°
C24	C25	C26	120.3°	120.2°
C25	C24	H1	119.9°	120.1°
C24	C25	H3	119.9°	119.9°
C23	C28	C27	121.4°	119.9°
C23	C28	H2	119.3°	120.1°
C25	C26	C27	120.0°	120.3°
C25	C26	C29	120.8°	119.9°
C26	C25	H3	119.9°	119.9°
N22	C15	N16	109.1°	107.5°
N22	C15	S14	121.3°	126.2°
C28	C27	C26	119.4°	120.1°
C27	C28	H2	119.3°	120.0°
C28	C27	H4	120.3°	120.0°
N17	N16	C15	109.6°	110.1°
C27	C26	C29	119.2°	119.8°
C26	C27	H4	120.3°	119.9°
C26	C29	H11	109.5°	109.4°
C26	C29	H12	109.5°	109.4°
C26	C29	H13	109.5°	109.4°
N16	C15	S14	129.6°	126.2°
C15	S14	C13	92.6°	103.0°
S14	C13	C2	107.7°	109.4°
S14	C13	H14	109.9°	109.5°
S14	C13	H15	109.9°	109.5°
O1	C2	C13	127.6°	120.0°
O1	C2	N3	125.6°	120.0°
C13	C2	N3	106.8°	120.0°
C2	C13	H14	109.9°	109.5°
C2	C13	H15	109.9°	109.5°
C2	N3	C4	118.4°	120.0°
C2	N3	H16	120.8°	120.0°
N3	C4	C5	121.5°	120.0°
N3	C4	C12	114.6°	120.0°
C4	N3	H16	120.8°	120.0°
C4	C5	C6	121.3°	120.1°
C5	C4	C12	123.9°	120.0°
C4	C5	H5	119.4°	120.0°
C5	C6	C7	114.1°	120.1°
C6	C5	H5	119.3°	119.9°
C5	C6	H6	122.9°	120.0°
C4	C12	C11	114.3°	120.0°
C4	C12	H7	122.8°	120.0°
C6	C7	C11	124.2°	120.0°
C6	C7	O8	124.7°	131.4°
C7	C6	H6	122.9°	120.0°
C12	C11	C7	122.2°	119.9°
C12	C11	O10	123.5°	131.5°
C11	C12	H7	122.9°	120.0°
C11	C7	O8	111.2°	108.6°
C7	C11	O10	114.4°	108.7°
C7	O8	C9	98.6°	105.5°
C11	O10	C9	96.9°	105.5°
O8	C9	O10	114.8°	103.7°
O8	C9	H9	108.1°	110.5°
O8	C9	H10	108.1°	110.6°
O10	C9	H9	108.1°	110.5°
O10	C9	H10	108.2°	110.7°
H9	C9	H10	109.4°	110.6°
H11	C29	H12	109.5°	109.5°
H11	C29	H13	109.4°	109.5°
H12	C29	H13	109.5°	109.5°
H14	C13	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S19	C20	C21	H8	180.0°	179.6°
S19	C20	C21	C23	177.5°	179.7°
S19	C20	C21	N22	0.1°	0.4°
C20	S19	C18	N22	0.8°	0.0°
C20	S19	C18	N17	179.5°	179.6°
C18	S19	C20	C21	0.5°	0.2°
S19	C18	N22	C21	0.9°	0.2°
S19	C18	N22	N17	179.8°	179.8°
S19	C18	N22	C15	179.5°	179.8°
S19	C18	N17	N16	179.6°	179.7°
C18	S19	C20	H8	179.5°	179.8°
C20	C21	C23	N22	177.0°	179.9°
C20	C21	N22	C18	0.6°	0.4°
C20	C21	C23	C24	52.4°	65.1°
C20	C21	C23	C28	128.6°	115.0°
C20	C21	N22	C15	180.0°	179.6°
C23	C21	N22	C18	176.8°	179.6°
C21	C23	C24	C28	179.0°	180.0°
C21	C23	C24	C25	179.0°	180.0°
C23	C21	N22	C15	2.6°	0.3°
C21	C23	C28	C27	178.8°	180.0°
C21	C23	C24	H1	1.0°	0.3°
C21	C23	C28	H2	1.2°	0.1°
C23	C21	C20	H8	2.5°	0.1°
C21	N22	C18	C15	179.6°	180.0°
C21	N22	C18	N17	179.2°	180.0°
N22	C21	C23	C24	130.6°	115.0°
N22	C21	C23	C28	48.4°	64.9°
C21	N22	C15	N16	179.1°	180.0°
C21	N22	C15	S14	1.6°	0.1°
N22	C21	C20	H8	179.9°	180.0°
N22	C18	N17	N16	0.2°	0.0°
C18	N22	C15	N16	0.4°	0.0°
C18	N22	C15	S14	178.9°	180.0°
N17	C18	N22	C15	0.3°	0.0°
C18	N17	N16	C15	0.1°	0.0°
C23	C24	C25	H1	180.0°	179.7°
C23	C24	C25	C26	0.1°	0.0°
C24	C23	C28	C27	0.2°	0.1°
C24	C23	C28	H2	179.8°	180.0°
C23	C24	C25	H3	179.9°	180.0°
C25	C24	C23	C28	0.0°	0.0°
C24	C25	C26	H3	180.0°	179.9°
C24	C25	C26	C27	0.1°	0.1°
C24	C25	C26	C29	179.9°	180.0°
C23	C28	C27	H2	180.0°	179.9°
C23	C28	C27	C26	0.4°	0.1°
C28	C23	C24	H1	180.0°	179.7°
C23	C28	C27	H4	179.6°	180.0°
C25	C26	C27	C28	0.3°	0.1°
C25	C26	C27	C29	180.0°	180.0°
C26	C25	C24	H1	180.0°	179.7°
C25	C26	C27	H4	179.7°	180.0°
C25	C26	C29	H11	90.0°	90.0°
C25	C26	C29	H12	150.0°	150.0°
C25	C26	C29	H13	30.0°	30.0°
N22	C15	N16	N17	0.3°	0.0°
N22	C15	N16	S14	179.2°	179.9°
N22	C15	S14	C13	169.6°	179.9°
C28	C27	C26	H4	180.0°	179.9°
C28	C27	C26	C29	179.7°	180.0°
N17	N16	C15	S14	178.9°	179.9°
C26	C27	C28	H2	179.6°	180.0°
C27	C26	C25	H3	180.0°	180.0°
C27	C26	C29	H11	90.0°	90.1°
C27	C26	C29	H12	30.0°	30.0°
C27	C26	C29	H13	150.0°	150.0°
C29	C26	C25	H3	0.1°	0.0°
C29	C26	C27	H4	0.3°	0.1°
C26	C29	H11	H12	120.0°	120.0°
C26	C29	H11	H13	120.0°	119.9°
C26	C29	H12	H13	120.0°	119.9°
N16	C15	S14	C13	9.5°	0.0°
C15	S14	C13	C2	79.1°	180.0°
C15	S14	C13	H14	161.2°	60.0°
C15	S14	C13	H15	40.7°	60.0°
S14	C13	C2	O1	38.6°	0.0°
S14	C13	C2	H14	119.7°	120.0°
S14	C13	C2	H15	119.7°	120.0°
S14	C13	C2	N3	141.1°	180.0°
S14	C13	H14	H15	120.8°	120.0°
O1	C2	C13	N3	179.8°	179.9°
O1	C2	N3	C4	6.0°	5.2°
O1	C2	C13	H14	158.4°	120.0°
O1	C2	C13	H15	81.1°	120.0°
O1	C2	N3	H16	174.0°	174.8°
C13	C2	N3	C4	173.8°	174.7°
C2	C13	H14	H15	120.8°	120.0°
C13	C2	N3	H16	6.2°	5.3°
C2	N3	C4	H16	180.0°	180.0°
C2	N3	C4	C5	15.0°	33.3°
C2	N3	C4	C12	164.9°	146.7°
N3	C2	C13	H14	21.4°	60.1°
N3	C2	C13	H15	99.1°	60.0°
N3	C4	C5	C12	179.9°	180.0°
N3	C4	C5	C6	179.8°	180.0°
N3	C4	C12	C11	179.9°	179.9°
N3	C4	C5	H5	0.2°	0.3°
N3	C4	C12	H7	0.1°	0.0°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	C7	0.2°	0.0°
C5	C4	C12	C11	0.0°	0.1°
C4	C5	C6	H6	179.8°	180.0°
C5	C4	C12	H7	180.0°	180.0°
C5	C4	N3	H16	165.0°	146.7°
C6	C5	C4	C12	0.0°	0.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C11	0.3°	0.0°
C5	C6	C7	O8	179.7°	180.0°
C4	C12	C11	H7	180.0°	179.9°
C4	C12	C11	C7	0.1°	0.1°
C4	C12	C11	O10	179.5°	180.0°
C12	C4	C5	H5	180.0°	179.7°
C12	C4	N3	H16	15.1°	33.3°
C6	C7	C11	C12	0.3°	0.0°
C6	C7	C11	O8	179.4°	180.0°
C6	C7	C11	O10	179.4°	180.0°
C6	C7	O8	C9	167.8°	162.7°
C7	C6	C5	H5	179.8°	179.7°
C12	C11	C7	O10	179.7°	179.9°
C12	C11	C7	O8	179.7°	180.0°
C12	C11	O10	C9	168.0°	162.7°
C11	C7	O8	C9	11.6°	17.3°
C7	C11	O10	C9	11.7°	17.4°
C11	C7	C6	H6	179.7°	180.0°
C7	C11	C12	H7	179.9°	180.0°
O8	C7	C11	O10	0.0°	0.0°
C7	O8	C9	O10	20.4°	27.2°
O8	C7	C6	H6	0.3°	0.0°
C7	O8	C9	H9	100.4°	145.7°
C7	O8	C9	H10	141.2°	91.6°
C11	O10	C9	O8	20.0°	27.2°
O10	C11	C12	H7	0.5°	0.1°
C11	O10	C9	H9	100.8°	145.7°
C11	O10	C9	H10	140.8°	91.4°
O8	C9	O10	H9	120.8°	118.5°
O8	C9	O10	H10	120.8°	118.6°
O8	C9	H9	H10	117.6°	122.8°
O10	C9	H9	H10	117.6°	122.9°
H1	C24	C25	H3	0.1°	0.3°
H2	C28	C27	H4	0.4°	0.1°
H5	C5	C6	H6	0.2°	0.3°
H11	C29	H12	H13	120.0°	120.1°

Release date:	2014-09-03
Definition date:	2014-05-20
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4PK5