3PQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C18	sing	1.74Å	1.73Å
C20	C18	doub	1.38Å	1.38Å	Aromatic
C20	C21	sing	1.38Å	1.38Å	Aromatic
C18	C17	sing	1.38Å	1.38Å	Aromatic
C21	C15	doub	1.39Å	1.38Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.39Å	1.38Å	Aromatic
C15	O14	sing	1.36Å	1.39Å
O14	C13	sing	1.43Å	1.42Å
O8	C7	doub	1.21Å	1.22Å
C13	C11	sing	1.51Å	1.51Å
N10	C9	sing	1.47Å	1.44Å
N10	C11	sing	1.35Å	1.38Å
C7	N1	sing	1.35Å	1.36Å
C7	C5	sing	1.52Å	1.50Å
C9	C5	sing	1.53Å	1.52Å
C11	O12	doub	1.21Å	1.22Å
N1	C2	sing	1.34Å	1.36Å
C5	C6	sing	1.53Å	1.51Å
C5	N4	sing	1.47Å	1.44Å
C2	N4	sing	1.35Å	1.37Å
C2	O3	doub	1.22Å	1.22Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
N1	H4	sing	0.97Å	1.00Å
C16	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
N4	H13	sing	0.97Å	1.00Å
N10	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C18	C20	119.7°	120.0°
CL1	C18	C17	120.8°	120.0°
C18	C20	C21	120.1°	120.0°
C20	C18	C17	119.5°	120.1°
C18	C20	H8	119.9°	120.0°
C20	C21	C15	120.4°	120.0°
C20	C21	H6	119.8°	120.0°
C21	C20	H8	119.9°	120.0°
C18	C17	C16	120.5°	120.0°
C18	C17	H7	119.8°	120.0°
C21	C15	C16	119.7°	119.9°
C21	C15	O14	115.7°	120.0°
C15	C21	H6	119.8°	120.0°
C17	C16	C15	119.8°	120.0°
C17	C16	H5	120.1°	120.0°
C16	C17	H7	119.8°	120.0°
C16	C15	O14	124.6°	120.0°
C15	C16	H5	120.1°	120.1°
C15	O14	C13	112.7°	117.0°
O14	C13	C11	108.7°	109.5°
O14	C13	H9	109.7°	109.5°
O14	C13	H10	109.7°	109.4°
O8	C7	N1	127.3°	127.2°
O8	C7	C5	125.5°	127.1°
C13	C11	N10	116.1°	120.0°
C13	C11	O12	121.3°	120.0°
C11	C13	H9	109.6°	109.5°
C11	C13	H10	109.6°	109.5°
C9	N10	C11	119.6°	120.0°
N10	C9	C5	112.0°	109.5°
N10	C9	H11	108.8°	109.5°
N10	C9	H12	108.8°	109.5°
C9	N10	H14	120.2°	120.0°
N10	C11	O12	122.6°	120.0°
C11	N10	H14	120.2°	120.0°
N1	C7	C5	107.2°	105.7°
C7	N1	C2	112.8°	111.7°
C7	N1	H4	123.6°	124.2°
C7	C5	C9	108.4°	110.6°
C7	C5	C6	108.7°	110.6°
C7	C5	N4	101.1°	103.6°
C9	C5	C6	112.1°	110.5°
C9	C5	N4	113.7°	110.7°
C5	C9	H11	108.8°	109.5°
C5	C9	H12	108.8°	109.5°
N1	C2	N4	106.3°	112.4°
N1	C2	O3	125.2°	123.8°
C2	N1	H4	123.6°	124.1°
C6	C5	N4	112.2°	110.6°
C5	C6	H1	109.5°	109.5°
C5	C6	H2	109.5°	109.5°
C5	C6	H3	109.5°	109.5°
C5	N4	C2	112.3°	106.6°
C5	N4	H13	123.8°	126.7°
N4	C2	O3	128.4°	123.8°
C2	N4	H13	123.9°	126.7°
H1	C6	H2	109.5°	109.5°
H1	C6	H3	109.5°	109.5°
H2	C6	H3	109.5°	109.5°
H9	C13	H10	109.5°	109.4°
H11	C9	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C18	C20	C17	179.8°	179.8°
CL1	C18	C20	C21	179.8°	180.0°
CL1	C18	C17	C16	179.8°	179.7°
CL1	C18	C17	H7	0.2°	0.2°
CL1	C18	C20	H8	0.2°	0.2°
C18	C20	C21	H8	180.0°	179.8°
C18	C20	C21	C15	0.1°	0.2°
C20	C18	C17	C16	0.1°	0.0°
C18	C20	C21	H6	179.9°	179.8°
C20	C18	C17	H7	179.9°	180.0°
C21	C20	C18	C17	0.0°	0.2°
C20	C21	C15	H6	180.0°	180.0°
C20	C21	C15	C16	0.2°	0.0°
C20	C21	C15	O14	179.9°	180.0°
C18	C17	C16	H7	180.0°	179.9°
C18	C17	C16	C15	0.0°	0.3°
C18	C17	C16	H5	180.0°	180.0°
C17	C18	C20	H8	180.0°	180.0°
C21	C15	C16	C17	0.1°	0.3°
C21	C15	C16	O14	179.9°	180.0°
C21	C15	O14	C13	178.9°	180.0°
C21	C15	C16	H5	179.9°	180.0°
C15	C21	C20	H8	179.9°	180.0°
C17	C16	C15	H5	180.0°	179.7°
C17	C16	C15	O14	180.0°	179.7°
C16	C15	O14	C13	1.0°	0.1°
C16	C15	C21	H6	179.8°	180.0°
C15	C16	C17	H7	180.0°	179.8°
C15	O14	C13	C11	178.3°	180.0°
O14	C15	C16	H5	0.0°	0.0°
O14	C15	C21	H6	0.1°	0.1°
C15	O14	C13	H9	58.5°	59.9°
C15	O14	C13	H10	61.8°	60.0°
O14	C13	C11	H9	119.9°	120.1°
O14	C13	C11	H10	119.9°	119.9°
O14	C13	C11	N10	1.5°	180.0°
O14	C13	C11	O12	178.3°	0.1°
O14	C13	H9	H10	120.4°	119.9°
O8	C7	N1	C5	179.4°	179.8°
O8	C7	C5	C9	64.8°	61.6°
O8	C7	N1	C2	177.4°	179.7°
O8	C7	C5	C6	57.2°	61.2°
O8	C7	C5	N4	175.4°	179.8°
O8	C7	N1	H4	2.6°	0.2°
C13	C11	N10	C9	174.0°	180.0°
C13	C11	N10	O12	179.9°	180.0°
C11	C13	H9	H10	120.3°	120.0°
C13	C11	N10	H14	5.9°	0.0°
C9	N10	C11	H14	180.0°	180.0°
N10	C9	C5	C7	63.0°	180.0°
N10	C9	C5	H11	120.4°	120.0°
N10	C9	C5	H12	120.4°	120.0°
C9	N10	C11	O12	6.1°	0.0°
N10	C9	C5	C6	177.1°	57.1°
N10	C9	C5	N4	48.5°	65.8°
N10	C9	H11	H12	118.8°	120.0°
C11	N10	C9	C5	94.5°	180.0°
N10	C11	C13	H9	118.4°	59.9°
N10	C11	C13	H10	121.4°	60.0°
C11	N10	C9	H11	145.1°	60.0°
C11	N10	C9	H12	25.9°	60.0°
N1	C7	C5	C9	114.6°	118.6°
C7	N1	C2	H4	180.0°	180.0°
N1	C7	C5	C6	123.4°	118.5°
N1	C7	C5	N4	5.2°	0.0°
C7	N1	C2	N4	0.4°	0.0°
C7	N1	C2	O3	179.1°	179.9°
C7	C5	C9	C6	119.9°	122.9°
C7	C5	C9	N4	111.5°	114.2°
C5	C7	N1	C2	3.2°	0.0°
C7	C5	C6	N4	110.9°	114.2°
C7	C5	N4	C2	5.8°	0.0°
C7	C5	C6	H1	180.0°	60.7°
C7	C5	C6	H2	60.0°	179.3°
C7	C5	C6	H3	60.0°	59.3°
C5	C7	N1	H4	176.8°	180.0°
C7	C5	C9	H11	57.4°	60.0°
C7	C5	C9	H12	176.6°	60.0°
C7	C5	N4	H13	174.2°	179.9°
C9	C5	C6	N4	129.4°	123.0°
C9	C5	N4	C2	110.2°	118.6°
C9	C5	C6	H1	60.2°	62.2°
C9	C5	C6	H2	179.8°	57.8°
C9	C5	C6	H3	59.8°	177.9°
C5	C9	H11	H12	118.8°	120.0°
C9	C5	N4	H13	69.8°	61.5°
C5	C9	N10	H14	85.5°	0.0°
O12	C11	C13	H9	61.8°	120.0°
O12	C11	C13	H10	58.4°	120.0°
O12	C11	N10	H14	173.9°	180.0°
N1	C2	N4	C5	4.1°	0.0°
N1	C2	N4	O3	179.5°	180.0°
N1	C2	N4	H13	175.9°	180.0°
C6	C5	N4	C2	121.3°	118.6°
C5	C6	H1	H2	120.0°	120.0°
C5	C6	H1	H3	120.0°	120.0°
C5	C6	H2	H3	120.0°	120.0°
C6	C5	C9	H11	62.5°	62.8°
C6	C5	C9	H12	56.7°	177.1°
C6	C5	N4	H13	58.7°	61.4°
C5	N4	C2	H13	180.0°	179.9°
C5	N4	C2	O3	175.3°	179.9°
N4	C5	C6	H1	69.1°	174.9°
N4	C5	C6	H2	50.9°	65.1°
N4	C5	C6	H3	170.9°	54.9°
N4	C5	C9	H11	168.9°	174.3°
N4	C5	C9	H12	71.9°	54.2°
N4	C2	N1	H4	179.6°	180.0°
O3	C2	N1	H4	0.9°	0.0°
O3	C2	N4	H13	4.7°	0.0°
H1	C6	H2	H3	120.0°	120.0°
H5	C16	C17	H7	0.0°	0.0°
H6	C21	C20	H8	0.2°	0.0°
H11	C9	N10	H14	34.9°	120.0°
H12	C9	N10	H14	154.1°	120.0°

Release date:	2014-12-10
Definition date:	2014-10-02
Last modified:	2014-12-05
Release status:	REL
Processing site:	RCSB
Derived from:	4WK7