PRD_002590

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C9	sing	1.51Å	1.49Å
C9	N1	sing	1.35Å	1.34Å
C9	O5	doub	1.21Å	1.23Å
O3	C1	sing	1.43Å	1.42Å
N1	C2	sing	1.47Å	1.43Å
C1	C2	sing	1.53Å	1.53Å
C1	C6	sing	1.53Å	1.50Å
C2	C3	sing	1.53Å	1.54Å
O1	C6	sing	1.43Å	1.43Å
C6	C7	sing	1.53Å	1.55Å
C3	O4	sing	1.43Å	1.40Å
C3	O2	sing	1.43Å	1.42Å
O4	C4	sing	1.43Å	1.44Å
C7	O2	sing	1.43Å	1.43Å
C7	C8	sing	1.53Å	1.52Å
C8	F1	sing	1.40Å	1.33Å
N1	H1	sing	0.97Å	1.00Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
O3	H13	sing	0.97Å	0.95Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C10	C11	sing	1.53Å	1.52Å
C10	O9	sing	1.43Å	1.42Å
C10	H16	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.51Å
C11	O6	sing	1.43Å	1.44Å
C11	H17	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.52Å
C12	O7	sing	1.43Å	1.43Å
C12	H18	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.51Å
C13	O8	sing	1.43Å	1.45Å
C13	H19	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.51Å
C14	O9	sing	1.43Å	1.43Å
C14	H20	sing	1.09Å	1.10Å
C15	O10	sing	1.43Å	1.44Å
C15	H21	sing	1.09Å	1.10Å
C15	H22	sing	1.09Å	1.10Å
O6	H23	sing	0.97Å	0.95Å
O7	H24	sing	0.97Å	0.95Å
O8	H25	sing	0.97Å	0.95Å
O10	H26	sing	0.97Å	0.95Å
O1	C10	sing	1.43Å	1.40Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C9	N1	115.6°	120.0°
C5	C9	O5	122.1°	120.0°
C9	C5	H8	109.5°	109.5°
C9	C5	H9	109.5°	109.5°
C9	C5	H10	109.5°	109.5°
N1	C9	O5	122.3°	120.0°
C9	N1	C2	122.4°	120.0°
C9	N1	H1	118.8°	120.0°
O3	C1	C2	112.8°	109.5°
O3	C1	C6	110.7°	109.5°
O3	C1	H2	109.2°	109.6°
C1	O3	H13	109.5°	114.0°
N1	C2	C1	111.0°	109.5°
N1	C2	C3	110.4°	109.5°
C2	N1	H1	118.8°	120.0°
N1	C2	H3	109.6°	109.6°
C2	C1	C6	108.3°	109.0°
C1	C2	C3	109.2°	109.1°
C2	C1	H2	107.7°	109.6°
C1	C2	H3	108.4°	109.6°
C1	C6	O1	110.8°	109.5°
C1	C6	C7	110.9°	109.1°
C6	C1	H2	108.0°	109.6°
C1	C6	H11	109.0°	109.6°
C2	C3	O4	107.5°	109.5°
C2	C3	O2	108.5°	109.4°
C3	C2	H3	108.2°	109.6°
C2	C3	H4	109.2°	109.5°
O1	C6	C7	107.5°	109.5°
O1	C6	H11	110.0°	109.6°
C6	O1	C10	118.5°	113.9°
C6	C7	O2	107.0°	109.4°
C6	C7	C8	114.1°	109.5°
C7	C6	H11	108.4°	109.5°
C6	C7	H12	108.9°	109.4°
O4	C3	O2	109.4°	109.5°
C3	O4	C4	113.1°	114.0°
O4	C3	H4	111.2°	109.5°
C3	O2	C7	114.2°	114.2°
O2	C3	H4	110.9°	109.5°
O4	C4	H5	109.5°	109.5°
O4	C4	H6	109.4°	109.5°
O4	C4	H7	109.5°	109.5°
O2	C7	C8	107.0°	109.5°
O2	C7	H12	110.6°	109.4°
C7	C8	F1	111.4°	109.5°
C8	C7	H12	109.3°	109.5°
C7	C8	H14	109.0°	109.5°
C7	C8	H15	109.0°	109.5°
F1	C8	H14	109.0°	109.5°
F1	C8	H15	109.0°	109.5°
H5	C4	H6	109.5°	109.5°
H5	C4	H7	109.4°	109.4°
H6	C4	H7	109.5°	109.4°
H8	C5	H9	109.4°	109.4°
H8	C5	H10	109.5°	109.5°
H9	C5	H10	109.5°	109.5°
H14	C8	H15	109.5°	109.5°
C11	C10	O9	111.1°	109.4°
C11	C10	H16	108.1°	109.5°
C10	C11	C12	111.4°	109.2°
C10	C11	O6	109.7°	109.5°
C10	C11	H17	109.0°	109.5°
C11	C10	O1	110.1°	109.5°
O9	C10	H16	109.5°	109.5°
C10	O9	C14	112.1°	114.1°
O9	C10	O1	108.4°	109.5°
H16	C10	O1	109.8°	109.5°
C12	C11	O6	107.6°	109.5°
C12	C11	H17	109.1°	109.6°
C11	C12	C13	110.2°	109.0°
C11	C12	O7	112.5°	109.6°
C11	C12	H18	107.6°	109.6°
O6	C11	H17	110.1°	109.5°
C11	O6	H23	109.5°	114.1°
C13	C12	O7	110.0°	109.6°
C13	C12	H18	107.6°	109.5°
C12	C13	C14	110.1°	109.2°
C12	C13	O8	109.2°	109.5°
C12	C13	H19	108.2°	109.6°
O7	C12	H18	108.7°	109.6°
C12	O7	H24	109.5°	114.0°
C14	C13	O8	111.8°	109.5°
C14	C13	H19	108.4°	109.5°
C13	C14	C15	113.2°	109.5°
C13	C14	O9	107.8°	109.4°
C13	C14	H20	109.2°	109.4°
O8	C13	H19	109.1°	109.6°
C13	O8	H25	109.5°	114.0°
C15	C14	O9	107.2°	109.5°
C15	C14	H20	109.2°	109.5°
C14	C15	O10	111.0°	109.5°
C14	C15	H21	109.1°	109.5°
C14	C15	H22	109.1°	109.5°
O9	C14	H20	110.2°	109.5°
O10	C15	H21	109.1°	109.5°
O10	C15	H22	109.1°	109.4°
C15	O10	H26	109.5°	114.0°
H21	C15	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C9	N1	O5	179.2°	180.0°
C5	C9	N1	C2	174.8°	180.0°
C5	C9	N1	H1	5.1°	0.3°
C9	C5	H8	H9	120.0°	120.0°
C9	C5	H8	H10	120.0°	120.0°
C9	C5	H9	H10	120.0°	120.0°
C9	N1	C2	H1	180.0°	179.7°
C9	N1	C2	C1	139.0°	154.8°
C9	N1	C2	C3	99.8°	85.6°
C9	N1	C2	H3	19.2°	34.5°
N1	C9	C5	H8	179.2°	0.0°
N1	C9	C5	H9	59.2°	120.0°
N1	C9	C5	H10	60.8°	120.0°
O5	C9	N1	C2	6.0°	0.1°
O5	C9	N1	H1	174.1°	179.7°
O5	C9	C5	H8	0.0°	180.0°
O5	C9	C5	H9	120.0°	60.0°
O5	C9	C5	H10	120.0°	60.0°
O3	C1	C2	N1	58.3°	63.3°
O3	C1	C2	C6	122.9°	119.8°
O3	C1	C2	H2	120.5°	120.3°
O3	C1	C6	H2	119.5°	120.3°
O3	C1	C2	C3	179.8°	176.8°
O3	C1	C6	O1	59.4°	63.3°
O3	C1	C6	C7	178.8°	176.9°
O3	C1	C2	H3	62.1°	56.9°
O3	C1	C6	H11	61.9°	56.9°
N1	C2	C1	C3	121.9°	119.8°
N1	C2	C1	H3	120.5°	120.2°
N1	C2	C1	C6	178.8°	176.9°
N1	C2	C3	H3	119.9°	120.2°
N1	C2	C3	O4	60.5°	62.5°
N1	C2	C3	O2	178.8°	177.5°
N1	C2	C1	H2	62.2°	57.0°
N1	C2	C3	H4	60.2°	57.5°
C2	C1	C6	H2	116.4°	119.9°
C1	C2	C3	H3	117.8°	120.0°
C2	C1	C6	O1	176.5°	176.9°
C2	C1	C6	C7	57.1°	57.1°
C1	C2	C3	O4	177.2°	177.7°
C1	C2	C3	O2	58.9°	57.6°
C1	C2	N1	H1	41.1°	24.9°
C1	C2	C3	H4	62.1°	62.4°
C2	C1	C6	H11	62.2°	62.9°
C2	C1	O3	H13	180.0°	60.0°
C6	C1	C2	C3	56.9°	57.1°
C1	C6	O1	C7	121.4°	119.6°
C1	C6	O1	H11	120.7°	120.2°
C1	C6	C7	H11	119.7°	119.9°
C1	C6	C7	O2	57.9°	57.6°
C1	C6	C7	C8	176.1°	177.6°
C6	C1	C2	H3	60.8°	62.9°
C1	C6	C7	H12	61.6°	62.3°
C6	C1	O3	H13	58.5°	179.5°
C1	C6	O1	C10	130.7°	123.2°
C2	C3	O4	O2	117.6°	120.0°
C2	C3	O4	H4	119.5°	120.0°
C2	C3	O2	H4	119.9°	120.0°
C2	C3	O4	C4	167.4°	175.0°
C2	C3	O2	C7	63.9°	61.1°
C3	C2	N1	H1	80.2°	94.7°
C3	C2	C1	H2	59.7°	62.9°
O1	C6	C7	H11	119.0°	120.2°
O1	C6	C7	O2	179.3°	177.4°
O1	C6	C7	C8	62.6°	62.5°
O1	C6	C1	H2	60.1°	57.0°
O1	C6	C7	H12	59.8°	57.5°
C6	O1	C10	C11	167.8°	175.5°
C6	O1	C10	O9	70.6°	64.6°
C6	O1	C10	H16	48.9°	55.5°
C6	C7	O2	C3	62.3°	61.1°
C6	C7	O2	C8	122.7°	120.0°
C6	C7	O2	H12	118.4°	119.9°
C6	C7	C8	H12	122.1°	120.0°
C6	C7	C8	F1	52.7°	174.6°
C7	C6	C1	H2	59.3°	62.9°
C6	C7	C8	H14	173.0°	54.6°
C6	C7	C8	H15	67.6°	65.4°
C7	C6	O1	C10	107.9°	117.1°
O4	C3	O2	H4	123.0°	120.0°
O4	C3	O2	C7	179.1°	178.8°
O4	C3	C2	H3	59.4°	57.7°
C3	O4	C4	H5	180.0°	60.1°
C3	O4	C4	H6	60.0°	60.0°
C3	O4	C4	H7	60.0°	180.0°
O2	C3	O4	C4	74.9°	65.0°
C3	O2	C7	C8	175.0°	178.9°
O2	C3	C2	H3	58.8°	62.3°
C3	O2	C7	H12	56.2°	58.8°
C4	O4	C3	H4	48.0°	55.0°
O4	C4	H5	H6	120.0°	120.1°
O4	C4	H5	H7	120.0°	120.0°
O4	C4	H6	H7	120.0°	120.0°
O2	C7	C8	H12	119.7°	120.0°
O2	C7	C8	F1	65.4°	65.5°
C7	O2	C3	H4	56.0°	58.8°
O2	C7	C6	H11	61.8°	62.4°
O2	C7	C8	H14	54.9°	174.5°
O2	C7	C8	H15	174.3°	54.5°
C7	C8	F1	H14	120.3°	120.0°
C7	C8	F1	H15	120.3°	120.0°
C8	C7	C6	H11	56.4°	57.7°
C7	C8	H14	H15	119.1°	120.0°
F1	C8	C7	H12	174.9°	54.6°
F1	C8	H14	H15	119.1°	120.0°
H1	N1	C2	H3	160.8°	145.1°
H2	C1	C2	H3	177.4°	177.2°
H2	C1	C6	H11	178.6°	177.2°
H2	C1	O3	H13	60.3°	60.2°
H3	C2	C3	H4	179.9°	177.7°
H5	C4	H6	H7	120.0°	119.9°
H8	C5	H9	H10	120.0°	120.0°
H11	C6	C7	H12	178.7°	177.7°
H11	C6	O1	C10	10.0°	3.0°
H12	C7	C8	H14	64.8°	65.4°
H12	C7	C8	H15	54.6°	174.6°
C11	C10	O9	H16	119.2°	120.0°
C11	C10	O9	O1	121.0°	119.9°
C11	C10	H16	O1	120.1°	120.0°
C10	C11	C12	O6	120.3°	119.9°
C10	C11	C12	H17	120.3°	120.0°
C10	C11	O6	H17	119.8°	120.1°
C10	C11	C12	C13	48.9°	57.0°
C10	C11	C12	O7	172.2°	176.9°
C10	C11	C12	H18	68.1°	62.8°
C11	C10	O9	C14	60.8°	61.2°
C10	C11	O6	H23	180.0°	60.0°
O9	C10	H16	O1	118.9°	120.1°
O9	C10	C11	C12	51.7°	57.6°
O9	C10	C11	O6	170.8°	177.5°
O9	C10	C11	H17	68.7°	62.4°
C10	O9	C14	C13	65.4°	61.2°
C10	O9	C14	C15	172.4°	178.9°
C10	O9	C14	H20	53.7°	58.8°
H16	C10	C11	C12	68.3°	62.4°
H16	C10	C11	O6	50.7°	57.5°
H16	C10	C11	H17	171.2°	177.6°
H16	C10	O9	C14	58.4°	58.8°
C12	C11	O6	H17	118.8°	120.2°
C11	C12	C13	O7	124.7°	119.9°
C11	C12	C13	H18	117.1°	119.9°
C11	C12	O7	H18	119.1°	120.3°
C11	C12	C13	C14	54.4°	56.9°
C11	C12	C13	O8	68.7°	62.9°
C11	C12	C13	H19	172.7°	176.9°
C12	C11	O6	H23	58.7°	179.7°
C11	C12	O7	H24	180.0°	60.0°
C12	C11	C10	O1	171.8°	177.6°
O6	C11	C12	C13	169.2°	176.8°
O6	C11	C12	O7	67.6°	63.3°
O6	C11	C12	H18	52.1°	57.0°
O6	C11	C10	O1	69.2°	62.5°
H17	C11	C12	C13	71.4°	63.0°
H17	C11	C12	O7	51.8°	56.9°
H17	C11	C12	H18	171.5°	177.2°
H17	C11	O6	H23	60.1°	60.1°
H17	C11	C10	O1	51.3°	57.6°
C13	C12	O7	H18	117.5°	120.2°
C12	C13	C14	O8	121.5°	119.9°
C12	C13	C14	H19	118.2°	120.0°
C12	C13	O8	H19	118.1°	120.2°
C12	C13	C14	C15	179.7°	177.6°
C12	C13	C14	O9	61.4°	57.6°
C12	C13	C14	H20	58.4°	62.4°
C13	C12	O7	H24	56.6°	179.5°
C12	C13	O8	H25	180.0°	60.0°
O7	C12	C13	C14	179.1°	176.8°
O7	C12	C13	O8	56.0°	57.0°
O7	C12	C13	H19	62.6°	63.2°
H18	C12	C13	C14	62.6°	62.9°
H18	C12	C13	O8	174.3°	177.2°
H18	C12	C13	H19	55.6°	57.0°
H18	C12	O7	H24	60.9°	60.3°
C14	C13	O8	H19	119.8°	120.1°
C13	C14	C15	O9	118.7°	120.0°
C13	C14	C15	H20	121.9°	120.0°
C13	C14	O9	H20	119.1°	120.0°
C13	C14	C15	O10	178.7°	175.0°
C13	C14	C15	H21	61.1°	55.0°
C13	C14	C15	H22	58.4°	65.1°
C14	C13	O8	H25	57.9°	179.7°
O8	C13	C14	C15	58.2°	57.7°
O8	C13	C14	O9	60.2°	62.3°
O8	C13	C14	H20	179.9°	177.7°
H19	C13	C14	C15	62.1°	62.4°
H19	C13	C14	O9	179.5°	177.5°
H19	C13	C14	H20	59.8°	57.6°
H19	C13	O8	H25	61.9°	60.2°
C15	C14	O9	H20	118.7°	120.0°
C14	C15	O10	H21	120.2°	120.0°
C14	C15	O10	H22	120.3°	120.0°
C14	C15	H21	H22	119.3°	120.0°
C14	C15	O10	H26	180.0°	180.0°
O9	C14	C15	O10	60.0°	65.0°
O9	C14	C15	H21	179.8°	174.9°
O9	C14	C15	H22	60.3°	54.9°
C14	O9	C10	O1	178.1°	178.9°
H20	C14	C15	O10	59.4°	55.0°
H20	C14	C15	H21	60.8°	65.0°
H20	C14	C15	H22	179.7°	175.0°
O10	C15	H21	H22	119.3°	120.0°
H21	C15	O10	H26	59.8°	60.0°
H22	C15	O10	H26	59.8°	60.0°

Release date:	2026-02-18
Last modified:	2026-02-18
Processing site:	RCSB