BPJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.55Å
C1	C13	sing	1.51Å	1.46Å
C1	H11A	sing	1.09Å	1.10Å
C1	H12A	sing	1.09Å	1.12Å
C2	O2	sing	1.43Å	1.42Å
C2	C3	sing	1.53Å	1.55Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.96Å
C3	O3	sing	1.43Å	1.43Å
C3	C4	sing	1.52Å	1.56Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.97Å
C4	O4	sing	1.43Å	1.43Å
C4	C14	sing	1.51Å	1.45Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.96Å
C5	C6	doub	1.36Å	1.40Å	Aromatic
C5	C14	sing	1.40Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C15	sing	1.40Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.35Å	1.41Å	Aromatic
C7	C15	sing	1.41Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C18	sing	1.41Å	1.41Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.36Å	1.41Å	Aromatic
C9	C18	sing	1.40Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	sing	1.39Å	1.41Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	doub	1.37Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C17	sing	1.39Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.37Å	1.44Å	Aromatic
C13	C16	sing	1.40Å	1.44Å	Aromatic
C15	C16	doub	1.42Å	1.41Å	Aromatic
C16	C17	sing	1.47Å	1.43Å	Aromatic
C17	C18	doub	1.42Å	1.43Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C13	112.8°	111.9°
C2	C1	H11A	106.5°	108.1°
C2	C1	H12A	111.0°	108.2°
C1	C2	O2	117.9°	110.0°
C1	C2	C3	108.7°	106.9°
C1	C2	H2	105.5°	109.7°
C13	C1	H11A	111.3°	109.0°
C13	C1	H12A	111.0°	109.2°
C1	C13	C14	120.2°	120.3°
C1	C13	C16	122.9°	119.8°
H11A	C1	H12A	5.2°	110.4°
O2	C2	C3	106.4°	110.3°
O2	C2	H2	109.7°	109.9°
C2	O2	HO2	107.9°	106.8°
C3	C2	H2	108.4°	109.9°
C2	C3	O3	113.5°	109.9°
C2	C3	C4	106.6°	107.5°
C2	C3	H3	106.1°	109.8°
O3	C3	C4	108.1°	109.9°
O3	C3	H3	108.9°	109.7°
C3	O3	HO3	110.6°	106.8°
C4	C3	H3	113.8°	109.9°
C3	C4	O4	111.5°	108.8°
C3	C4	C14	112.7°	112.8°
C3	C4	H4	106.0°	109.1°
O4	C4	C14	107.4°	108.8°
O4	C4	H4	112.9°	108.4°
C4	O4	HO4	114.9°	106.8°
C14	C4	H4	106.3°	108.8°
C4	C14	C5	117.0°	116.5°
C4	C14	C13	122.3°	122.9°
C6	C5	C14	120.8°	121.0°
C6	C5	H5	116.7°	119.6°
C5	C6	C15	118.6°	119.5°
C5	C6	H6	122.1°	120.4°
C14	C5	H5	122.4°	119.4°
C5	C14	C13	120.6°	120.6°
C15	C6	H6	119.3°	120.2°
C6	C15	C7	116.9°	119.4°
C6	C15	C16	122.1°	119.9°
C8	C7	C15	121.0°	121.2°
C8	C7	H7	124.8°	119.5°
C7	C8	C18	119.1°	121.0°
C7	C8	H8	120.3°	119.6°
C15	C7	H7	114.2°	119.3°
C7	C15	C16	121.0°	120.8°
C18	C8	H8	120.6°	119.4°
C8	C18	C9	120.4°	119.6°
C8	C18	C17	117.4°	120.4°
C10	C9	C18	119.5°	120.0°
C10	C9	H9	119.2°	120.0°
C9	C10	C11	119.8°	120.1°
C9	C10	H10	120.0°	119.9°
C18	C9	H9	121.3°	119.9°
C9	C18	C17	122.0°	120.1°
C11	C10	H10	120.1°	119.9°
C10	C11	C12	119.6°	120.9°
C10	C11	H11	121.1°	119.7°
C12	C11	H11	119.3°	119.4°
C11	C12	C17	122.6°	120.8°
C11	C12	H12	118.5°	117.3°
C17	C12	H12	118.9°	121.8°
C12	C17	C16	122.6°	123.6°
C12	C17	C18	115.9°	117.9°
C14	C13	C16	116.4°	119.9°
C13	C16	C15	119.3°	118.7°
C13	C16	C17	126.1°	123.7°
C15	C16	C17	114.6°	117.6°
C16	C17	C18	121.5°	118.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C13	H11A	119.7°	119.5°
C2	C1	C13	H12A	125.3°	119.8°
C2	C1	H11A	H12A	149.5°	118.2°
C1	C2	O2	C3	122.3°	117.7°
C1	C2	O2	H2	120.7°	120.9°
C1	C2	C3	H2	114.2°	119.0°
C1	C2	O2	HO2	80.6°	60.9°
C1	C2	C3	O3	50.5°	171.1°
C1	C2	C3	C4	68.3°	69.3°
C1	C2	C3	H3	170.1°	50.3°
C2	C1	C13	C14	0.0°	20.5°
C2	C1	C13	C16	171.5°	160.8°
C13	C1	H11A	H12A	87.2°	120.0°
C13	C1	C2	O2	166.2°	64.3°
C13	C1	C2	C3	45.1°	55.4°
C13	C1	C2	H2	71.0°	174.6°
C1	C13	C14	C4	23.1°	1.7°
C1	C13	C14	C5	161.9°	178.2°
C1	C13	C14	C16	172.1°	178.6°
C1	C13	C16	C15	154.1°	173.5°
C1	C13	C16	C17	28.7°	5.1°
H11A	C1	C2	O2	43.8°	175.6°
H11A	C1	C2	C3	77.3°	64.6°
H11A	C1	C2	H2	166.6°	54.6°
H11A	C1	C13	C14	119.7°	99.0°
H11A	C1	C13	C16	68.8°	79.6°
H12A	C1	C2	O2	40.9°	56.1°
H12A	C1	C2	C3	80.2°	175.8°
H12A	C1	C2	H2	163.8°	65.0°
H12A	C1	C13	C14	125.3°	140.3°
H12A	C1	C13	C16	63.2°	41.1°
O2	C2	C3	H2	117.9°	121.4°
O2	C2	C3	O3	77.4°	69.3°
O2	C2	C3	C4	163.8°	50.3°
O2	C2	C3	H3	42.1°	169.9°
C3	C2	O2	HO2	157.1°	178.6°
C2	C3	O3	C4	118.0°	118.1°
C2	C3	O3	H3	117.9°	120.9°
C2	C3	C4	H3	116.6°	119.5°
C2	C3	O3	HO3	79.1°	178.1°
C2	C3	C4	O4	74.2°	168.4°
C2	C3	C4	C14	46.6°	47.5°
C2	C3	C4	H4	162.5°	73.5°
H2	C2	O2	HO2	40.1°	60.0°
H2	C2	C3	O3	164.7°	52.1°
H2	C2	C3	C4	45.9°	171.7°
H2	C2	C3	H3	75.7°	68.7°
O3	C3	C4	H3	121.1°	120.9°
O3	C3	C4	O4	163.5°	72.0°
O3	C3	C4	C14	75.7°	167.1°
O3	C3	C4	H4	40.2°	46.1°
C4	C3	O3	HO3	162.9°	60.0°
C3	C4	O4	C14	123.9°	123.3°
C3	C4	O4	H4	119.3°	118.5°
C3	C4	C14	H4	115.7°	121.2°
C3	C4	O4	HO4	39.3°	176.7°
C3	C4	C14	C5	172.8°	167.5°
C3	C4	C14	C13	2.4°	12.6°
H3	C3	O3	HO3	38.8°	61.0°
H3	C3	C4	O4	42.3°	48.9°
H3	C3	C4	C14	163.2°	72.0°
H3	C3	C4	H4	80.9°	166.9°
O4	C4	C14	H4	121.1°	118.0°
O4	C4	C14	C5	64.0°	46.6°
O4	C4	C14	C13	120.8°	133.5°
C14	C4	O4	HO4	163.3°	60.0°
C4	C14	C5	C6	177.0°	178.2°
C4	C14	C5	C13	175.2°	179.9°
C4	C14	C5	H5	1.8°	1.8°
C4	C14	C13	C16	164.8°	177.0°
H4	C4	O4	HO4	79.9°	58.2°
H4	C4	C14	C5	57.0°	71.3°
H4	C4	C14	C13	118.1°	108.6°
C6	C5	C14	H5	178.8°	180.0°
C5	C6	C15	H6	179.8°	179.9°
C5	C6	C15	C7	175.6°	176.2°
C6	C5	C14	C13	1.8°	1.7°
C5	C6	C15	C16	1.7°	3.3°
C14	C5	C6	C15	6.2°	1.6°
C14	C5	C6	H6	173.9°	178.6°
C5	C14	C13	C16	10.1°	3.1°
H5	C5	C6	C15	172.7°	178.5°
H5	C5	C6	H6	7.2°	1.4°
H5	C5	C14	C13	177.1°	178.3°
C6	C15	C7	C8	177.7°	178.9°
C6	C15	C7	C16	177.4°	179.5°
C6	C15	C7	H7	2.9°	1.1°
C6	C15	C16	C13	14.1°	8.0°
C6	C15	C16	C17	163.5°	173.3°
H6	C6	C15	C7	4.5°	3.9°
H6	C6	C15	C16	178.1°	176.6°
C8	C7	C15	H7	179.4°	180.0°
C7	C8	C18	H8	178.2°	179.8°
C7	C8	C18	C9	168.8°	180.0°
C8	C7	C15	C16	0.3°	1.6°
C7	C8	C18	C17	5.4°	0.0°
C15	C7	C8	C18	12.7°	2.2°
C15	C7	C8	H8	165.4°	177.6°
C7	C15	C16	C13	163.2°	171.5°
C7	C15	C16	C17	19.3°	7.1°
H7	C7	C8	C18	166.6°	177.8°
H7	C7	C8	H8	15.2°	2.4°
H7	C7	C15	C16	179.7°	178.5°
C8	C18	C9	C10	168.1°	177.5°
C8	C18	C9	C17	174.0°	180.0°
C8	C18	C9	H9	12.5°	2.4°
C8	C18	C17	C12	164.9°	175.1°
C8	C18	C17	C16	14.8°	5.7°
H8	C8	C18	C9	13.0°	0.2°
H8	C8	C18	C17	172.8°	179.8°
C10	C9	C18	H9	179.4°	179.9°
C9	C10	C11	H10	179.3°	180.0°
C9	C10	C11	C12	3.4°	1.2°
C9	C10	C11	H11	175.9°	178.8°
C10	C9	C18	C17	5.9°	2.5°
C18	C9	C10	C11	0.7°	0.6°
C18	C9	C10	H10	178.5°	179.4°
C9	C18	C17	C12	9.3°	4.9°
C9	C18	C17	C16	171.1°	174.3°
H9	C9	C10	C11	179.8°	179.3°
H9	C9	C10	H10	0.9°	0.6°
H9	C9	C18	C17	173.5°	177.6°
C10	C11	C12	H11	179.3°	180.0°
C10	C11	C12	C17	0.4°	1.3°
C10	C11	C12	H12	178.9°	175.8°
H10	C10	C11	C12	175.9°	178.8°
H10	C10	C11	H11	4.8°	1.2°
C11	C12	C17	H12	179.3°	177.0°
C11	C12	C17	C16	173.8°	174.8°
C11	C12	C17	C18	6.5°	4.3°
H11	C11	C12	C17	179.7°	178.7°
H11	C11	C12	H12	0.5°	4.2°
C12	C17	C16	C13	24.5°	9.6°
C12	C17	C16	C15	152.8°	171.8°
C12	C17	C16	C18	179.6°	179.2°
H12	C12	C17	C16	6.9°	8.2°
H12	C12	C17	C18	172.7°	172.7°
C14	C13	C16	C15	17.7°	7.8°
C14	C13	C16	C17	159.5°	173.5°
C13	C16	C15	C17	177.6°	178.7°
C13	C16	C17	C18	155.8°	169.6°
C15	C16	C17	C18	26.8°	9.1°

Definition date:	2001-01-25
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1HX4