4KK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N21	C20	doub	1.32Å	1.34Å	Aromatic
N21	C22	sing	1.32Å	1.34Å	Aromatic
C20	C19	sing	1.38Å	1.40Å	Aromatic
C22	C23	doub	1.38Å	1.39Å	Aromatic
C19	C18	doub	1.40Å	1.42Å	Aromatic
C23	C18	sing	1.40Å	1.41Å	Aromatic
C18	C15	sing	1.48Å	1.50Å
C15	C16	doub	1.35Å	1.36Å	Aromatic
C15	N14	sing	1.33Å	1.33Å	Aromatic
C16	S17	sing	1.76Å	1.76Å	Aromatic
N14	C13	doub	1.30Å	1.29Å	Aromatic
S17	C13	sing	1.76Å	1.77Å	Aromatic
C13	N12	sing	1.39Å	1.39Å
N12	C10	sing	1.35Å	1.35Å
C10	O11	doub	1.21Å	1.21Å
C10	C9	sing	1.51Å	1.50Å
C9	C7	sing	1.51Å	1.51Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.40Å	Aromatic
C8	C3	doub	1.39Å	1.41Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C3	O2	sing	1.36Å	1.37Å
O2	C1	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.08Å	1.08Å
N12	H11	sing	0.97Å	1.00Å
C19	H12	sing	1.08Å	1.08Å
C20	H13	sing	1.08Å	1.08Å
C22	H14	sing	1.08Å	1.08Å
C23	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	N21	C22	122.1°	122.0°
N21	C20	C19	119.6°	120.9°
N21	C20	H13	120.2°	119.5°
N21	C22	C23	121.6°	120.9°
N21	C22	H14	119.2°	119.6°
C20	C19	C18	120.1°	119.0°
C20	C19	H12	119.9°	120.5°
C19	C20	H13	120.2°	119.6°
C22	C23	C18	118.8°	119.0°
C23	C22	H14	119.2°	119.5°
C22	C23	H15	120.6°	120.5°
C19	C18	C23	117.9°	118.2°
C19	C18	C15	121.4°	120.9°
C18	C19	H12	120.0°	120.5°
C23	C18	C15	120.8°	120.9°
C18	C23	H15	120.6°	120.5°
C18	C15	C16	124.2°	122.3°
C18	C15	N14	122.4°	122.3°
C16	C15	N14	113.4°	115.3°
C15	C16	S17	109.8°	108.2°
C15	C16	H10	125.1°	125.9°
C15	N14	C13	118.1°	117.0°
C16	S17	C13	88.9°	90.0°
S17	C16	H10	125.1°	125.8°
N14	C13	S17	109.8°	109.5°
N14	C13	N12	121.4°	125.3°
S17	C13	N12	128.5°	125.3°
C13	N12	C10	124.4°	120.0°
C13	N12	H11	117.8°	120.0°
N12	C10	O11	122.4°	120.0°
N12	C10	C9	118.9°	120.0°
C10	N12	H11	117.8°	120.0°
O11	C10	C9	118.7°	120.0°
C10	C9	C7	108.5°	109.5°
C10	C9	H8	109.7°	109.5°
C10	C9	H9	109.7°	109.5°
C9	C7	C6	120.5°	120.0°
C9	C7	C8	119.7°	120.0°
C7	C9	H8	109.7°	109.4°
C7	C9	H9	109.7°	109.5°
C7	C6	C5	119.9°	120.1°
C6	C7	C8	119.7°	120.0°
C7	C6	H6	120.0°	119.9°
C6	C5	C4	120.6°	120.0°
C6	C5	H5	119.7°	120.0°
C5	C6	H6	120.0°	119.9°
C7	C8	C3	121.0°	120.0°
C7	C8	H7	119.5°	120.0°
C5	C4	C3	120.2°	120.0°
C5	C4	H4	119.9°	120.0°
C4	C5	H5	119.7°	120.0°
C8	C3	C4	118.5°	119.9°
C8	C3	O2	121.3°	120.1°
C3	C8	H7	119.5°	120.0°
C4	C3	O2	120.2°	120.1°
C3	C4	H4	119.9°	120.0°
C3	O2	C1	120.7°	117.0°
O2	C1	H1	109.5°	109.5°
O2	C1	H2	109.5°	109.5°
O2	C1	H3	109.5°	109.4°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H8	C9	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N21	C20	C19	H13	180.0°	180.0°
C20	N21	C22	C23	0.2°	0.3°
N21	C20	C19	C18	1.7°	0.0°
N21	C20	C19	H12	178.3°	179.9°
C20	N21	C22	H14	179.8°	179.9°
C22	N21	C20	C19	1.3°	0.0°
N21	C22	C23	H14	180.0°	179.8°
N21	C22	C23	C18	0.5°	0.5°
C22	N21	C20	H13	178.7°	180.0°
N21	C22	C23	H15	179.5°	179.9°
C20	C19	C18	H12	180.0°	179.9°
C20	C19	C18	C23	1.0°	0.3°
C20	C19	C18	C15	177.9°	180.0°
C22	C23	C18	C19	0.1°	0.5°
C22	C23	C18	H15	180.0°	179.5°
C22	C23	C18	C15	179.0°	179.8°
C19	C18	C23	C15	178.9°	179.7°
C19	C18	C15	C16	5.8°	180.0°
C19	C18	C15	N14	176.0°	0.2°
C18	C19	C20	H13	178.3°	180.0°
C19	C18	C23	H15	179.9°	179.9°
C23	C18	C15	C16	173.1°	0.3°
C23	C18	C15	N14	5.1°	179.8°
C23	C18	C19	H12	179.0°	179.8°
C18	C23	C22	H14	179.5°	179.7°
C18	C15	C16	N14	178.4°	179.8°
C18	C15	C16	S17	178.4°	180.0°
C18	C15	N14	C13	177.0°	179.7°
C18	C15	C16	H10	1.6°	0.2°
C15	C18	C19	H12	2.1°	0.1°
C15	C18	C23	H15	1.0°	0.3°
C15	C16	S17	H10	180.0°	179.8°
C16	C15	N14	C13	1.4°	0.1°
C15	C16	S17	C13	1.0°	0.2°
N14	C15	C16	S17	0.1°	0.1°
C15	N14	C13	S17	2.1°	0.3°
C15	N14	C13	N12	175.7°	180.0°
N14	C15	C16	H10	179.9°	180.0°
C16	S17	C13	N14	1.7°	0.3°
C16	S17	C13	N12	174.7°	180.0°
N14	C13	S17	N12	173.0°	179.7°
N14	C13	N12	C10	174.5°	180.0°
N14	C13	N12	H11	5.5°	0.1°
S17	C13	N12	C10	2.2°	0.3°
C13	S17	C16	H10	179.0°	179.9°
S17	C13	N12	H11	177.8°	179.7°
C13	N12	C10	H11	180.0°	179.9°
C13	N12	C10	O11	4.5°	0.0°
C13	N12	C10	C9	175.8°	180.0°
N12	C10	O11	C9	179.7°	180.0°
N12	C10	C9	C7	117.5°	180.0°
N12	C10	C9	H8	2.3°	60.0°
N12	C10	C9	H9	122.6°	60.0°
O11	C10	C9	C7	62.7°	0.0°
O11	C10	C9	H8	177.4°	120.0°
O11	C10	C9	H9	57.1°	120.0°
O11	C10	N12	H11	175.5°	179.9°
C10	C9	C7	H8	119.9°	120.0°
C10	C9	C7	H9	119.9°	120.0°
C10	C9	C7	C6	89.8°	90.0°
C10	C9	C7	C8	90.6°	89.7°
C10	C9	H8	H9	120.5°	120.0°
C9	C10	N12	H11	4.2°	0.1°
C9	C7	C6	C8	179.6°	179.7°
C9	C7	C6	C5	178.9°	180.0°
C9	C7	C8	C3	179.4°	179.7°
C9	C7	C6	H6	1.1°	0.3°
C9	C7	C8	H7	0.6°	0.3°
C7	C9	H8	H9	120.4°	120.0°
C7	C6	C5	H6	180.0°	179.7°
C7	C6	C5	C4	1.4°	0.0°
C6	C7	C8	C3	0.1°	0.6°
C7	C6	C5	H5	178.6°	180.0°
C6	C7	C8	H7	179.9°	180.0°
C6	C7	C9	H8	30.1°	150.0°
C6	C7	C9	H9	150.3°	30.0°
C5	C6	C7	C8	1.5°	0.3°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C3	0.3°	0.1°
C6	C5	C4	H4	179.7°	180.0°
C7	C8	C3	H7	180.0°	179.4°
C7	C8	C3	C4	1.8°	0.6°
C7	C8	C3	O2	178.7°	179.7°
C8	C7	C6	H6	178.5°	180.0°
C8	C7	C9	H8	149.5°	30.3°
C8	C7	C9	H9	29.3°	150.3°
C5	C4	C3	C8	1.9°	0.3°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	O2	178.8°	180.0°
C4	C5	C6	H6	178.6°	179.7°
C8	C3	C4	O2	176.9°	179.7°
C8	C3	O2	C1	53.5°	179.7°
C8	C3	C4	H4	178.1°	179.7°
C4	C3	O2	C1	129.7°	0.0°
C3	C4	C5	H5	179.7°	180.0°
C4	C3	C8	H7	178.2°	180.0°
C3	O2	C1	H1	180.0°	60.0°
C3	O2	C1	H2	60.0°	60.0°
C3	O2	C1	H3	60.0°	180.0°
O2	C3	C4	H4	1.2°	0.0°
O2	C3	C8	H7	1.3°	0.3°
O2	C1	H1	H2	120.0°	120.0°
O2	C1	H1	H3	120.0°	120.0°
O2	C1	H2	H3	120.0°	120.0°
H1	C1	H2	H3	120.0°	120.0°
H4	C4	C5	H5	0.3°	0.1°
H5	C5	C6	H6	1.4°	0.4°
H12	C19	C20	H13	1.7°	0.1°
H14	C22	C23	H15	0.5°	0.2°

Release date:	2015-06-10
Definition date:	2015-03-30
Last modified:	2015-06-05
Release status:	REL
Processing site:	RCSB
Derived from:	4YVE