PAK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.33Å	1.40Å
N	C7	sing	1.38Å	1.43Å
N	H1	sing	0.97Å	1.00Å
C	O	doub	1.21Å	1.22Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.51Å	1.48Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C2	C3	sing	1.45Å	1.40Å	Aromatic
C2	C5	doub	1.36Å	1.42Å	Aromatic
C3	C4	doub	1.42Å	1.40Å	Aromatic
C3	C16	sing	1.40Å	1.41Å	Aromatic
C4	N1	sing	1.36Å	1.38Å	Aromatic
C4	C12	sing	1.39Å	1.40Å	Aromatic
N1	C5	sing	1.38Å	1.35Å	Aromatic
N1	H2	sing	0.97Å	0.99Å
C5	C6	sing	1.48Å	1.43Å	Aromatic
C6	C7	doub	1.39Å	1.46Å	Aromatic
C6	C11	sing	1.40Å	1.47Å	Aromatic
C7	C8	sing	1.40Å	1.41Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.09Å
C9	C10	sing	1.38Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.09Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.09Å
C11	H11	sing	1.08Å	1.09Å
C12	C13	doub	1.37Å	1.38Å	Aromatic
C12	H3	sing	1.08Å	1.09Å
C13	C14	sing	1.40Å	1.42Å	Aromatic
C13	H4	sing	1.08Å	1.09Å
C14	C15	sing	1.43Å	1.41Å
C14	C16	doub	1.40Å	1.40Å	Aromatic
C15	N2	trip	1.14Å	1.16Å
C16	H5	sing	1.08Å	1.09Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C7	130.4°	128.6°
C	N	H1	119.8°	115.7°
N	C	O	121.5°	119.0°
N	C	C1	115.7°	121.9°
C7	N	H1	109.8°	115.8°
N	C7	C6	127.5°	123.6°
N	C7	C8	113.8°	117.5°
O	C	C1	122.8°	119.1°
C	C1	C2	110.3°	107.7°
C	C1	H6	103.9°	109.8°
C	C1	H7	111.5°	109.8°
C2	C1	H6	112.4°	109.9°
C2	C1	H7	111.4°	109.8°
C1	C2	C3	129.1°	128.0°
C1	C2	C5	124.1°	124.7°
H6	C1	H7	107.1°	109.9°
C3	C2	C5	106.8°	107.3°
C2	C3	C4	108.1°	106.1°
C2	C3	C16	133.3°	132.6°
C2	C5	N1	107.9°	109.4°
C2	C5	C6	125.8°	124.9°
C4	C3	C16	118.5°	121.3°
C3	C4	N1	107.0°	107.5°
C3	C4	C12	122.9°	120.9°
C3	C16	C14	120.2°	116.6°
C3	C16	H5	118.9°	121.6°
N1	C4	C12	130.0°	131.7°
C4	N1	C5	110.2°	109.7°
C4	N1	H2	124.6°	125.1°
C4	C12	C13	117.2°	117.4°
C4	C12	H3	121.1°	121.3°
C5	N1	H2	124.9°	125.2°
N1	C5	C6	125.6°	125.6°
C5	C6	C7	119.6°	122.3°
C5	C6	C11	123.4°	117.9°
C7	C6	C11	116.4°	119.8°
C6	C7	C8	118.5°	118.9°
C6	C11	C10	122.8°	120.3°
C6	C11	H11	119.0°	119.8°
C7	C8	C9	122.4°	120.8°
C7	C8	H8	119.9°	119.7°
C9	C8	H8	117.7°	119.6°
C8	C9	C10	120.5°	120.3°
C8	C9	H9	119.7°	119.9°
C10	C9	H9	119.8°	119.8°
C9	C10	C11	119.3°	119.9°
C9	C10	H10	120.1°	120.1°
C11	C10	H10	120.6°	120.0°
C10	C11	H11	118.2°	119.9°
C13	C12	H3	121.7°	121.3°
C12	C13	C14	122.1°	122.3°
C12	C13	H4	118.0°	118.9°
C14	C13	H4	119.9°	118.8°
C13	C14	C15	120.5°	119.2°
C13	C14	C16	119.1°	121.5°
C15	C14	C16	120.4°	119.3°
C14	C15	N2	180.0°	179.9°
C14	C16	H5	121.0°	121.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C7	H1	177.7°	179.7°
N	C	O	C1	177.3°	179.7°
N	C	C1	C2	67.3°	61.0°
N	C	C1	H6	172.0°	179.4°
N	C	C1	H7	57.0°	58.5°
C	N	C7	C6	26.6°	43.4°
C	N	C7	C8	158.8°	139.7°
C7	N	C	O	170.8°	179.6°
C7	N	C	C1	11.8°	0.6°
N	C7	C6	C5	4.4°	5.9°
N	C7	C6	C8	174.3°	176.9°
N	C7	C6	C11	176.1°	174.5°
N	C7	C8	C9	177.2°	175.2°
N	C7	C8	H8	4.1°	4.7°
H1	N	C	O	11.7°	0.0°
H1	N	C	C1	165.8°	179.7°
H1	N	C7	C6	155.7°	136.9°
H1	N	C7	C8	18.9°	40.0°
O	C	C1	C2	115.3°	118.7°
O	C	C1	H6	5.4°	0.8°
O	C	C1	H7	120.4°	121.7°
C	C1	C2	H6	115.5°	119.6°
C	C1	C2	H7	124.4°	119.5°
C	C1	H6	H7	118.1°	120.8°
C	C1	C2	C3	120.4°	122.2°
C	C1	C2	C5	63.8°	57.7°
C2	C1	H6	H7	122.6°	120.9°
C1	C2	C3	C5	176.4°	179.9°
C1	C2	C3	C4	174.9°	178.9°
C1	C2	C3	C16	1.3°	1.0°
C1	C2	C5	N1	173.5°	178.4°
C1	C2	C5	C6	2.6°	2.8°
H6	C1	C2	C3	4.9°	2.6°
H6	C1	C2	C5	179.3°	177.3°
H7	C1	C2	C3	115.3°	118.3°
H7	C1	C2	C5	60.5°	61.8°
C2	C3	C4	C16	176.8°	180.0°
C2	C3	C4	N1	0.6°	0.1°
C2	C3	C4	C12	177.4°	179.9°
C3	C2	C5	N1	3.1°	1.6°
C3	C2	C5	C6	174.0°	177.2°
C2	C3	C16	C14	176.5°	179.9°
C2	C3	C16	H5	3.2°	0.0°
C5	C2	C3	C4	1.5°	1.0°
C5	C2	C3	C16	177.7°	179.0°
C2	C5	N1	C4	3.6°	1.6°
C2	C5	N1	C6	170.9°	178.8°
C2	C5	N1	H2	177.3°	178.5°
C2	C5	C6	C7	38.5°	35.7°
C2	C5	C6	C11	150.5°	144.0°
C3	C4	N1	C12	176.5°	180.0°
C3	C4	N1	C5	2.7°	0.9°
C3	C4	N1	H2	176.3°	179.2°
C3	C4	C12	C13	0.2°	0.1°
C3	C4	C12	H3	179.5°	179.9°
C4	C3	C16	C14	0.6°	0.0°
C4	C3	C16	H5	179.1°	180.0°
C16	C3	C4	N1	176.2°	180.0°
C16	C3	C4	C12	0.6°	0.1°
C3	C16	C14	C13	0.2°	0.0°
C3	C16	C14	C15	179.9°	180.0°
C3	C16	C14	H5	179.7°	179.9°
C4	N1	C5	H2	173.6°	179.9°
C4	N1	C5	C6	174.5°	177.2°
N1	C4	C12	C13	175.9°	179.9°
N1	C4	C12	H3	3.5°	0.0°
C12	C4	N1	C5	179.2°	179.1°
C12	C4	N1	H2	7.1°	0.8°
C4	C12	C13	H3	179.3°	180.0°
C4	C12	C13	C14	0.3°	0.1°
C4	C12	C13	H4	179.9°	180.0°
N1	C5	C6	C7	152.2°	145.8°
N1	C5	C6	C11	18.8°	34.6°
H2	N1	C5	C6	11.9°	2.7°
C5	C6	C7	C11	171.6°	179.6°
C5	C6	C7	C8	169.9°	177.2°
C5	C6	C11	C10	170.7°	178.2°
C5	C6	C11	H11	8.1°	1.9°
C6	C7	C8	C9	2.1°	1.9°
C6	C7	C8	H8	179.2°	178.2°
C7	C6	C11	C10	0.6°	1.4°
C7	C6	C11	H11	179.4°	178.5°
C11	C6	C7	C8	1.7°	2.5°
C6	C11	C10	C9	0.2°	0.3°
C6	C11	C10	H11	178.8°	179.9°
C6	C11	C10	H10	179.9°	179.7°
C7	C8	C9	H8	178.7°	179.9°
C7	C8	C9	C10	1.2°	0.2°
C7	C8	C9	H9	179.2°	179.8°
C8	C9	C10	H9	179.6°	180.0°
C8	C9	C10	C11	0.0°	0.9°
C8	C9	C10	H10	179.7°	179.1°
H8	C8	C9	C10	179.9°	179.9°
H8	C8	C9	H9	0.4°	0.1°
C9	C10	C11	H10	179.7°	180.0°
C9	C10	C11	H11	178.5°	179.8°
H9	C9	C10	C11	179.6°	179.1°
H9	C9	C10	H10	0.1°	0.9°
H10	C10	C11	H11	1.2°	0.2°
C12	C13	C14	H4	179.6°	179.9°
C12	C13	C14	C15	179.6°	180.0°
C12	C13	C14	C16	0.3°	0.0°
H3	C12	C13	C14	179.1°	179.9°
H3	C12	C13	H4	0.6°	0.0°
C13	C14	C15	C16	179.9°	180.0°
C13	C14	C15	N2	33.7°	164.3°
C13	C14	C16	H5	179.5°	180.0°
H4	C13	C14	C15	0.0°	0.1°
H4	C13	C14	C16	179.9°	180.0°
C15	C14	C16	H5	0.4°	0.1°
C16	C14	C15	N2	146.2°	15.7°

Definition date:	2004-04-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1T30