PRD_002589

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.55Å
C1	O1	sing	1.43Å	1.39Å
C1	O4	sing	1.43Å	1.41Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.54Å
C2	N1	sing	1.46Å	1.44Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.50Å
C3	O2	sing	1.43Å	1.43Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.54Å
C4	O3	sing	1.43Å	1.44Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.53Å
C5	O4	sing	1.43Å	1.39Å
C5	H5	sing	1.09Å	1.10Å
C6	O5	sing	1.43Å	1.43Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	C8	sing	1.51Å	1.54Å
C7	N1	sing	1.35Å	1.33Å
C7	O6	doub	1.21Å	1.22Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
N1	H11	sing	0.97Å	1.00Å
O1	C9	sing	1.43Å	1.43Å
O2	H12	sing	0.97Å	0.95Å
O5	H13	sing	0.97Å	0.95Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
O9	C10	sing	1.43Å	1.41Å
C10	C11	sing	1.53Å	1.51Å
C10	H17	sing	1.09Å	1.10Å
C12	C11	sing	1.53Å	1.51Å
C11	F1	sing	1.40Å	1.42Å
C11	H18	sing	1.09Å	1.10Å
C13	C12	sing	1.53Å	1.52Å
C12	O7	sing	1.43Å	1.41Å
C12	H19	sing	1.09Å	1.10Å
O7	H20	sing	0.97Å	0.95Å
C14	C13	sing	1.53Å	1.51Å
O8	C13	sing	1.43Å	1.41Å
C13	H21	sing	1.09Å	1.10Å
O8	H22	sing	0.97Å	0.95Å
C15	C14	sing	1.53Å	1.51Å
C14	O9	sing	1.43Å	1.46Å
C14	H23	sing	1.09Å	1.10Å
O10	C15	sing	1.43Å	1.42Å
C15	H24	sing	1.09Å	1.10Å
C15	H25	sing	1.09Å	1.10Å
O10	H26	sing	0.97Å	0.95Å
O3	C10	sing	1.43Å	1.42Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	107.2°	109.5°
C2	C1	O4	108.5°	109.4°
C2	C1	H1	109.2°	109.5°
C1	C2	C3	107.2°	109.1°
C1	C2	N1	108.9°	109.6°
C1	C2	H2	109.8°	109.6°
O1	C1	O4	109.2°	109.5°
O1	C1	H1	111.5°	109.5°
C1	O1	C9	112.2°	114.0°
O4	C1	H1	111.2°	109.5°
C1	O4	C5	113.6°	114.1°
C3	C2	N1	109.3°	109.5°
C3	C2	H2	110.0°	109.5°
C2	C3	C4	109.9°	109.0°
C2	C3	O2	110.4°	109.5°
C2	C3	H3	107.6°	109.5°
N1	C2	H2	111.5°	109.5°
C2	N1	C7	124.5°	120.0°
C2	N1	H11	117.8°	120.0°
C4	C3	O2	111.9°	109.5°
C4	C3	H3	108.0°	109.5°
C3	C4	C5	107.9°	109.2°
C3	C4	O3	109.1°	109.5°
C3	C4	H4	110.3°	109.5°
O2	C3	H3	108.9°	109.6°
C3	O2	H12	109.5°	114.0°
C5	C4	O3	108.6°	109.5°
C5	C4	H4	109.7°	109.5°
C4	C5	C6	114.2°	109.5°
C4	C5	O4	108.5°	109.4°
C4	C5	H5	107.6°	109.5°
O3	C4	H4	111.2°	109.6°
C4	O3	C10	115.3°	114.0°
C6	C5	O4	109.3°	109.5°
C6	C5	H5	107.6°	109.5°
C5	C6	O5	110.6°	109.5°
C5	C6	H6	109.2°	109.5°
C5	C6	H7	109.2°	109.5°
O4	C5	H5	109.5°	109.5°
O5	C6	H6	109.2°	109.4°
O5	C6	H7	109.2°	109.5°
C6	O5	H13	109.5°	114.0°
H6	C6	H7	109.5°	109.5°
C8	C7	N1	114.1°	120.0°
C8	C7	O6	125.2°	120.0°
C7	C8	H8	109.5°	109.5°
C7	C8	H9	109.5°	109.5°
C7	C8	H10	109.5°	109.5°
N1	C7	O6	120.2°	119.9°
C7	N1	H11	117.8°	120.0°
H8	C8	H9	109.5°	109.5°
H8	C8	H10	109.4°	109.5°
H9	C8	H10	109.5°	109.5°
O1	C9	H14	109.5°	109.5°
O1	C9	H15	109.4°	109.5°
O1	C9	H16	109.5°	109.5°
H14	C9	H15	109.5°	109.5°
H14	C9	H16	109.5°	109.5°
H15	C9	H16	109.5°	109.4°
O9	C10	C11	110.2°	109.4°
O9	C10	H17	111.1°	109.5°
C10	O9	C14	110.6°	114.1°
O9	C10	O3	106.2°	109.5°
C11	C10	H17	109.8°	109.5°
C10	C11	C12	111.4°	109.2°
C10	C11	F1	107.0°	109.5°
C10	C11	H18	109.7°	109.6°
C11	C10	O3	108.4°	109.5°
H17	C10	O3	111.0°	109.5°
C12	C11	F1	108.1°	109.5°
C12	C11	H18	109.6°	109.6°
C11	C12	C13	108.0°	109.0°
C11	C12	O7	111.5°	109.5°
C11	C12	H19	108.5°	109.5°
F1	C11	H18	111.0°	109.5°
C13	C12	O7	110.5°	109.6°
C13	C12	H19	108.4°	109.6°
C12	C13	C14	109.6°	109.2°
C12	C13	O8	108.0°	109.5°
C12	C13	H21	108.6°	109.5°
O7	C12	H19	109.9°	109.5°
C12	O7	H20	109.5°	114.0°
C14	C13	O8	111.7°	109.6°
C14	C13	H21	108.7°	109.6°
C13	C14	C15	112.6°	109.4°
C13	C14	O9	109.7°	109.4°
C13	C14	H23	109.2°	109.5°
O8	C13	H21	110.1°	109.5°
C13	O8	H22	109.5°	114.1°
C15	C14	O9	106.3°	109.5°
C15	C14	H23	109.1°	109.5°
C14	C15	O10	111.7°	109.4°
C14	C15	H24	108.9°	109.5°
C14	C15	H25	108.9°	109.5°
O9	C14	H23	109.8°	109.5°
O10	C15	H24	108.9°	109.4°
O10	C15	H25	108.9°	109.5°
C15	O10	H26	109.5°	114.0°
H24	C15	H25	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O4	117.3°	119.9°
C2	C1	O1	H1	119.4°	120.0°
C2	C1	O4	H1	120.1°	120.0°
C1	C2	C3	N1	117.8°	119.9°
C1	C2	C3	H2	119.4°	119.9°
C1	C2	N1	H2	121.3°	120.2°
C1	C2	C3	C4	57.3°	57.0°
C1	C2	C3	O2	178.7°	176.8°
C1	C2	C3	H3	60.0°	62.9°
C2	C1	O4	C5	64.6°	61.2°
C1	C2	N1	C7	101.9°	85.0°
C1	C2	N1	H11	78.1°	95.0°
C2	C1	O1	C9	166.5°	175.0°
O1	C1	O4	H1	123.4°	120.0°
O1	C1	C2	C3	175.5°	177.6°
O1	C1	C2	N1	66.4°	62.5°
O1	C1	C2	H2	56.0°	57.7°
O1	C1	O4	C5	178.9°	178.9°
C1	O1	C9	H14	180.0°	60.0°
C1	O1	C9	H15	60.0°	180.0°
C1	O1	C9	H16	60.0°	60.0°
O4	C1	C2	C3	57.7°	57.6°
O4	C1	C2	N1	175.8°	177.5°
O4	C1	C2	H2	61.8°	62.3°
C1	O4	C5	C4	65.2°	61.2°
C1	O4	C5	C6	169.7°	178.8°
C1	O4	C5	H5	52.0°	58.8°
O4	C1	O1	C9	76.1°	65.1°
H1	C1	C2	C3	63.6°	62.4°
H1	C1	C2	N1	54.5°	57.5°
H1	C1	C2	H2	176.9°	177.7°
H1	C1	O4	C5	55.5°	58.8°
H1	C1	O1	C9	47.1°	55.0°
C3	C2	N1	H2	121.9°	120.1°
C2	C3	C4	O2	123.0°	119.9°
C2	C3	C4	H3	117.1°	119.9°
C2	C3	O2	H3	117.9°	120.2°
C2	C3	C4	C5	58.2°	57.0°
C2	C3	C4	O3	176.0°	176.9°
C2	C3	C4	H4	61.6°	62.9°
C3	C2	N1	C7	141.3°	155.3°
C3	C2	N1	H11	38.7°	24.7°
C2	C3	O2	H12	180.0°	60.0°
N1	C2	C3	C4	175.1°	176.9°
N1	C2	C3	O2	60.9°	63.2°
N1	C2	C3	H3	57.8°	57.0°
C2	N1	C7	C8	178.7°	180.0°
C2	N1	C7	H11	180.0°	179.9°
C2	N1	C7	O6	6.0°	0.1°
H2	C2	C3	C4	62.1°	62.9°
H2	C2	C3	O2	61.9°	56.9°
H2	C2	C3	H3	179.4°	177.2°
H2	C2	N1	C7	19.4°	35.2°
H2	C2	N1	H11	160.6°	144.8°
C4	C3	O2	H3	119.3°	120.2°
C3	C4	C5	O3	118.2°	119.9°
C3	C4	C5	H4	120.2°	119.9°
C3	C4	O3	H4	121.8°	120.1°
C3	C4	C5	C6	177.9°	177.6°
C3	C4	C5	O4	59.9°	57.6°
C3	C4	C5	H5	58.4°	62.4°
C4	C3	O2	H12	57.2°	179.6°
C3	C4	O3	C10	134.1°	122.9°
O2	C3	C4	C5	178.8°	176.8°
O2	C3	C4	O3	61.0°	63.2°
O2	C3	C4	H4	61.4°	56.9°
H3	C3	C4	C5	58.9°	62.9°
H3	C3	C4	O3	58.9°	57.0°
H3	C3	C4	H4	178.7°	177.2°
H3	C3	O2	H12	62.1°	60.2°
C5	C4	O3	H4	120.8°	120.2°
C4	C5	C6	O4	121.8°	119.9°
C4	C5	C6	H5	119.4°	120.0°
C4	C5	O4	H5	117.2°	120.0°
C4	C5	C6	O5	50.9°	174.7°
C4	C5	C6	H6	171.1°	54.7°
C4	C5	C6	H7	69.3°	65.3°
C5	C4	O3	C10	108.6°	117.4°
O3	C4	C5	C6	59.7°	62.5°
O3	C4	C5	O4	178.1°	177.6°
O3	C4	C5	H5	59.7°	57.5°
C4	O3	C10	O9	72.0°	64.7°
C4	O3	C10	C11	169.6°	175.4°
C4	O3	C10	H17	48.9°	55.3°
H4	C4	C5	C6	62.0°	57.7°
H4	C4	C5	O4	60.2°	62.3°
H4	C4	C5	H5	178.6°	177.7°
H4	C4	O3	C10	12.2°	2.8°
C6	C5	O4	H5	117.7°	120.0°
C5	C6	O5	H6	120.1°	120.0°
C5	C6	O5	H7	120.2°	120.0°
C5	C6	H6	H7	119.4°	120.0°
C5	C6	O5	H13	180.0°	180.0°
O4	C5	C6	O5	70.9°	65.4°
O4	C5	C6	H6	49.3°	174.7°
O4	C5	C6	H7	168.9°	54.7°
H5	C5	C6	O5	170.3°	54.7°
H5	C5	C6	H6	69.6°	65.3°
H5	C5	C6	H7	50.1°	174.7°
O5	C6	H6	H7	119.5°	120.0°
H6	C6	O5	H13	59.9°	60.0°
H7	C6	O5	H13	59.8°	60.0°
C8	C7	N1	O6	172.7°	180.0°
C7	C8	H8	H9	120.0°	120.0°
C7	C8	H8	H10	120.0°	120.0°
C7	C8	H9	H10	120.0°	120.0°
C8	C7	N1	H11	1.3°	0.0°
N1	C7	C8	H8	172.3°	0.0°
N1	C7	C8	H9	52.3°	120.0°
N1	C7	C8	H10	67.7°	120.0°
O6	C7	C8	H8	0.0°	180.0°
O6	C7	C8	H9	120.0°	60.0°
O6	C7	C8	H10	120.0°	60.0°
O6	C7	N1	H11	174.0°	180.0°
H8	C8	H9	H10	119.9°	120.0°
O1	C9	H14	H15	120.0°	120.0°
O1	C9	H14	H16	120.0°	120.0°
O1	C9	H15	H16	120.0°	120.0°
H14	C9	H15	H16	120.0°	120.0°
O9	C10	C11	H17	122.6°	120.0°
O9	C10	C11	O3	115.9°	119.9°
O9	C10	H17	O3	118.0°	120.0°
O9	C10	C11	C12	58.5°	57.6°
O9	C10	C11	F1	176.5°	177.5°
O9	C10	C11	H18	63.0°	62.3°
C10	O9	C14	C13	62.9°	61.2°
C10	O9	C14	C15	175.1°	178.9°
C10	O9	C14	H23	57.2°	58.8°
C11	C10	H17	O3	119.9°	120.0°
C10	C11	C12	F1	117.4°	119.9°
C10	C11	C12	H18	121.6°	120.0°
C10	C11	F1	H18	119.6°	120.2°
C10	C11	C12	C13	54.8°	57.0°
C10	C11	C12	O7	176.4°	176.9°
C10	C11	C12	H19	62.5°	63.0°
C11	C10	O9	C14	61.4°	61.2°
H17	C10	C11	C12	64.2°	62.4°
H17	C10	C11	F1	53.9°	57.5°
H17	C10	C11	H18	174.3°	177.6°
H17	C10	O9	C14	60.4°	58.9°
C12	C11	F1	H18	120.2°	120.2°
C11	C12	C13	O7	122.2°	119.9°
C11	C12	C13	H19	117.3°	119.9°
C11	C12	O7	H19	120.3°	120.2°
C11	C12	O7	H20	180.0°	60.0°
C11	C12	C13	C14	55.4°	57.0°
C11	C12	C13	O8	66.5°	63.0°
C11	C12	C13	H21	174.1°	176.9°
C12	C11	C10	O3	174.3°	177.6°
F1	C11	C12	C13	172.2°	176.9°
F1	C11	C12	O7	66.3°	63.2°
F1	C11	C12	H19	54.9°	56.9°
F1	C11	C10	O3	67.6°	62.5°
H18	C11	C12	C13	66.7°	63.0°
H18	C11	C12	O7	54.8°	56.9°
H18	C11	C12	H19	176.0°	177.0°
H18	C11	C10	O3	52.8°	57.6°
C13	C12	O7	H19	119.6°	120.3°
C13	C12	O7	H20	59.9°	179.5°
C12	C13	C14	O8	119.7°	119.9°
C12	C13	C14	H21	118.6°	119.9°
C12	C13	O8	H21	118.4°	120.1°
C12	C13	O8	H22	180.0°	60.0°
C12	C13	C14	C15	177.9°	177.6°
C12	C13	C14	O9	59.7°	57.6°
C12	C13	C14	H23	60.8°	62.4°
O7	C12	C13	C14	177.6°	176.9°
O7	C12	C13	O8	55.7°	56.9°
O7	C12	C13	H21	63.7°	63.2°
H19	C12	O7	H20	59.7°	60.2°
H19	C12	C13	C14	61.9°	62.9°
H19	C12	C13	O8	176.2°	177.1°
H19	C12	C13	H21	56.8°	57.0°
C14	C13	O8	H21	120.9°	120.2°
C14	C13	O8	H22	59.4°	179.7°
C13	C14	C15	O9	120.2°	119.9°
C13	C14	C15	H23	121.4°	120.1°
C13	C14	O9	H23	120.0°	120.0°
C13	C14	C15	O10	179.1°	175.0°
C13	C14	C15	H24	58.7°	55.1°
C13	C14	C15	H25	60.6°	65.0°
O8	C13	C14	C15	58.2°	57.7°
O8	C13	C14	O9	60.0°	62.3°
O8	C13	C14	H23	179.5°	177.7°
H21	C13	O8	H22	61.5°	60.1°
H21	C13	C14	C15	63.5°	62.5°
H21	C13	C14	O9	178.3°	177.5°
H21	C13	C14	H23	57.8°	57.5°
C15	C14	O9	H23	117.9°	120.1°
C14	C15	O10	H24	120.4°	120.0°
C14	C15	O10	H25	120.3°	120.0°
C14	C15	H24	H25	119.0°	120.1°
C14	C15	O10	H26	180.0°	179.9°
O9	C14	C15	O10	60.7°	65.1°
O9	C14	C15	H24	178.9°	175.0°
O9	C14	C15	H25	59.6°	54.9°
C14	O9	C10	O3	178.7°	178.9°
H23	C14	C15	O10	57.7°	55.0°
H23	C14	C15	H24	62.6°	65.0°
H23	C14	C15	H25	178.0°	175.0°
O10	C15	H24	H25	118.9°	120.0°
H24	C15	O10	H26	59.6°	60.0°
H25	C15	O10	H26	59.7°	60.0°

Release date:	2026-05-06
Last modified:	2026-05-06
Processing site:	RCSB