0KK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C16	C11	sing	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C11	C2	sing	1.51Å	1.54Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C5	C2	sing	1.51Å	1.54Å
C5	C10	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C2	N1	sing	1.47Å	1.49Å
C2	C1	sing	1.51Å	1.56Å
N1	C3	sing	1.37Å	1.35Å
O1	C1	doub	1.21Å	1.22Å
C1	N2	sing	1.35Å	1.38Å
C3	N2	sing	1.37Å	1.43Å
C3	N3	doub	1.30Å	1.33Å
N2	C4	sing	1.46Å	1.47Å
N3	H1	sing	0.97Å	1.00Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
N1	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	119.6°	120.0°
C14	C13	C12	120.3°	120.0°
C14	C13	H12	119.9°	120.0°
C13	C14	H13	120.2°	120.0°
C14	C15	C16	120.3°	120.0°
C15	C14	H13	120.2°	120.0°
C14	C15	H14	119.9°	120.0°
C13	C12	C11	120.8°	120.0°
C13	C12	H11	119.6°	120.0°
C12	C13	H12	119.9°	120.0°
C15	C16	C11	120.8°	120.0°
C16	C15	H14	119.9°	120.1°
C15	C16	H15	119.6°	120.0°
C12	C11	C16	118.2°	120.0°
C12	C11	C2	121.3°	120.0°
C11	C12	H11	119.6°	120.0°
C6	C7	C8	120.2°	120.0°
C7	C6	C5	120.9°	120.0°
C7	C6	H6	119.6°	120.0°
C6	C7	H7	119.9°	120.0°
C7	C8	C9	119.6°	120.0°
C8	C7	H7	119.9°	120.0°
C7	C8	H8	120.2°	120.0°
C16	C11	C2	120.5°	120.0°
C11	C16	H15	119.6°	120.0°
C6	C5	C2	120.9°	120.0°
C6	C5	C10	118.1°	120.0°
C5	C6	H6	119.6°	120.0°
C11	C2	C5	111.1°	110.5°
C11	C2	N1	114.1°	110.4°
C11	C2	C1	108.3°	110.4°
C8	C9	C10	120.3°	120.0°
C9	C8	H8	120.2°	120.0°
C8	C9	H9	119.9°	120.0°
C2	C5	C10	121.0°	120.0°
C5	C2	N1	106.3°	110.5°
C5	C2	C1	113.3°	110.5°
C5	C10	C9	120.9°	120.0°
C5	C10	H10	119.5°	119.9°
C10	C9	H9	119.9°	120.0°
C9	C10	H10	119.5°	120.1°
N1	C2	C1	103.6°	104.4°
C2	N1	C3	107.7°	106.6°
C2	N1	H16	126.2°	126.7°
C2	C1	O1	127.3°	126.7°
C2	C1	N2	107.3°	106.5°
N1	C3	N2	113.0°	111.2°
N1	C3	N3	125.2°	124.4°
C3	N1	H16	126.1°	126.7°
O1	C1	N2	125.5°	126.7°
C1	N2	C3	108.4°	111.2°
C1	N2	C4	123.4°	124.4°
N2	C3	N3	121.8°	124.4°
C3	N2	C4	128.2°	124.4°
C3	N3	H1	112.0°	120.0°
N2	C4	H3	109.5°	109.5°
N2	C4	H4	109.5°	109.5°
N2	C4	H5	109.5°	109.5°
H3	C4	H4	109.5°	109.5°
H3	C4	H5	109.5°	109.4°
H4	C4	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H13	180.0°	179.9°
C14	C13	C12	H12	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.3°
C14	C13	C12	C11	0.4°	0.0°
C14	C13	C12	H11	179.6°	180.0°
C13	C14	C15	H14	180.0°	179.9°
C15	C14	C13	C12	0.4°	0.0°
C14	C15	C16	H14	180.0°	179.8°
C14	C15	C16	C11	0.5°	0.6°
C15	C14	C13	H12	179.6°	180.0°
C14	C15	C16	H15	179.5°	180.0°
C13	C12	C11	H11	180.0°	180.0°
C13	C12	C11	C16	0.1°	0.3°
C13	C12	C11	C2	178.7°	180.0°
C12	C13	C14	H13	179.6°	179.9°
C15	C16	C11	C12	0.5°	0.6°
C15	C16	C11	H15	180.0°	179.4°
C15	C16	C11	C2	178.3°	179.7°
C16	C15	C14	H13	180.0°	179.8°
C12	C11	C16	C2	178.8°	179.7°
C12	C11	C2	C5	61.5°	109.9°
C12	C11	C2	N1	178.4°	12.7°
C12	C11	C2	C1	63.6°	127.6°
C11	C12	C13	H12	179.6°	180.0°
C12	C11	C16	H15	179.5°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C7	C6	C5	H6	180.0°	180.0°
C6	C7	C8	C9	0.7°	0.0°
C7	C6	C5	C2	179.5°	180.0°
C7	C6	C5	C10	0.8°	0.3°
C6	C7	C8	H8	179.3°	180.0°
C8	C7	C6	C5	0.0°	0.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.5°	0.3°
C8	C7	C6	H6	180.0°	180.0°
C7	C8	C9	H9	179.5°	180.0°
C16	C11	C2	C5	119.8°	69.9°
C16	C11	C2	N1	0.3°	167.6°
C16	C11	C2	C1	115.1°	52.7°
C16	C11	C12	H11	179.9°	179.7°
C11	C16	C15	H14	179.5°	179.6°
C6	C5	C2	C11	53.5°	76.4°
C6	C5	C2	C10	179.7°	179.8°
C6	C5	C10	C9	0.9°	0.5°
C6	C5	C2	N1	71.1°	161.1°
C6	C5	C2	C1	175.8°	46.2°
C5	C6	C7	H7	180.0°	180.0°
C6	C5	C10	H10	179.1°	179.8°
C11	C2	C5	N1	124.6°	122.5°
C11	C2	C5	C1	122.2°	122.5°
C11	C2	C5	C10	126.8°	103.4°
C11	C2	N1	C1	117.6°	118.7°
C11	C2	N1	C3	118.4°	118.7°
C11	C2	C1	O1	58.8°	61.3°
C11	C2	C1	N2	121.7°	118.5°
C2	C11	C12	H11	1.3°	0.0°
C2	C11	C16	H15	1.7°	0.3°
C11	C2	N1	H16	61.6°	61.3°
C8	C9	C10	C5	0.3°	0.6°
C8	C9	C10	H9	180.0°	179.7°
C9	C8	C7	H7	179.3°	180.0°
C8	C9	C10	H10	179.7°	179.8°
C2	C5	C10	C9	179.4°	179.7°
C5	C2	N1	C1	119.7°	118.8°
C5	C2	N1	C3	118.9°	118.7°
C5	C2	C1	O1	64.9°	61.3°
C5	C2	C1	N2	114.6°	119.0°
C2	C5	C6	H6	0.4°	0.1°
C2	C5	C10	H10	0.6°	0.0°
C5	C2	N1	H16	61.1°	61.2°
C5	C10	C9	H10	180.0°	179.7°
C10	C5	C2	N1	108.6°	19.1°
C10	C5	C2	C1	4.6°	134.1°
C10	C5	C6	H6	179.2°	179.7°
C5	C10	C9	H9	179.7°	179.8°
C10	C9	C8	H8	179.5°	179.8°
C2	N1	C3	H16	180.0°	180.0°
N1	C2	C1	O1	179.7°	179.9°
N1	C2	C1	N2	0.2°	0.2°
C2	N1	C3	N2	1.2°	0.3°
C2	N1	C3	N3	179.1°	179.9°
C1	C2	N1	C3	0.8°	0.0°
C2	C1	O1	N2	179.4°	179.7°
C2	C1	N2	C3	0.5°	0.4°
C2	C1	N2	C4	179.5°	179.7°
C1	C2	N1	H16	179.2°	180.0°
N1	C3	N2	C1	1.1°	0.4°
N1	C3	N2	N3	179.7°	179.8°
N1	C3	N2	C4	180.0°	179.7°
N1	C3	N3	H1	179.6°	180.0°
O1	C1	N2	C3	179.0°	179.9°
O1	C1	N2	C4	0.0°	0.0°
C1	N2	C3	C4	178.9°	179.9°
C1	N2	C3	N3	179.2°	179.7°
C1	N2	C4	H3	180.0°	90.0°
C1	N2	C4	H4	60.0°	150.0°
C1	N2	C4	H5	60.0°	30.0°
N2	C3	N3	H1	0.0°	0.2°
C3	N2	C4	H3	1.2°	89.9°
C3	N2	C4	H4	121.2°	30.1°
C3	N2	C4	H5	118.8°	150.1°
N2	C3	N1	H16	178.8°	179.8°
N3	C3	N2	C4	0.3°	0.2°
N3	C3	N1	H16	0.9°	0.1°
N2	C4	H3	H4	120.0°	120.0°
N2	C4	H3	H5	120.0°	120.0°
N2	C4	H4	H5	120.0°	120.0°
H3	C4	H4	H5	120.0°	119.9°
H6	C6	C7	H7	0.0°	0.0°
H7	C7	C8	H8	0.7°	0.1°
H8	C8	C9	H9	0.5°	0.1°
H9	C9	C10	H10	0.3°	0.1°
H11	C12	C13	H12	0.4°	0.0°
H12	C13	C14	H13	0.4°	0.1°
H13	C14	C15	H14	0.0°	0.0°
H14	C15	C16	H15	0.5°	0.2°

Definition date:	2012-02-03
Last modified:	2012-03-16
Release status:	REL
Processing site:	RCSB
Derived from:	4DJU