PRD_002584

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.50Å
C1	O1	sing	1.43Å	1.47Å
C1	O6	sing	1.43Å	1.39Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.45Å
C2	N1	sing	1.46Å	1.54Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.48Å
C3	O2	sing	1.43Å	1.50Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.56Å
C4	O3	sing	1.43Å	1.42Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.42Å
C5	O1	sing	1.43Å	1.53Å
C5	H5	sing	1.09Å	1.10Å
C6	O4	sing	1.43Å	1.41Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	C8	sing	1.51Å	1.54Å
C7	O5	doub	1.21Å	1.18Å
C7	N1	sing	1.35Å	1.47Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
O3	H11	sing	0.97Å	0.95Å
O4	H12	sing	0.97Å	0.95Å
N1	H13	sing	0.97Å	1.00Å
O6	H14	sing	0.97Å	0.95Å
C9	C10	sing	1.53Å	1.50Å
C9	O10	sing	1.43Å	1.47Å
C9	H15	sing	1.09Å	1.10Å
C10	C11	sing	1.53Å	1.45Å
C10	O7	sing	1.43Å	1.47Å
C10	H16	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.48Å
C11	O8	sing	1.43Å	1.48Å
C11	H17	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.57Å
C12	O9	sing	1.43Å	1.43Å
C12	H18	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.41Å
C13	O10	sing	1.43Å	1.54Å
C13	H19	sing	1.09Å	1.10Å
C14	O11	sing	1.43Å	1.40Å
C14	H20	sing	1.09Å	1.10Å
C14	H21	sing	1.09Å	1.10Å
O7	H22	sing	0.97Å	0.95Å
O8	H23	sing	0.97Å	0.95Å
O9	H24	sing	0.97Å	0.95Å
O11	H25	sing	0.97Å	0.95Å
O2	C9	sing	1.43Å	1.40Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	112.8°	109.4°
C2	C1	O6	108.9°	109.5°
C2	C1	H1	108.1°	109.5°
C1	C2	C3	112.8°	109.2°
C1	C2	N1	108.6°	109.5°
C1	C2	H2	108.9°	109.5°
O1	C1	O6	108.8°	109.5°
O1	C1	H1	108.5°	109.5°
C1	O1	C5	113.3°	114.1°
O6	C1	H1	109.7°	109.5°
C1	O6	H14	109.5°	114.0°
C3	C2	N1	108.4°	109.5°
C3	C2	H2	109.6°	109.5°
C2	C3	C4	112.9°	109.0°
C2	C3	O2	108.7°	109.6°
C2	C3	H3	109.1°	109.5°
N1	C2	H2	108.5°	109.6°
C2	N1	C7	120.6°	120.0°
C2	N1	H13	119.7°	120.0°
C4	C3	O2	108.9°	109.6°
C4	C3	H3	108.7°	109.5°
C3	C4	C5	111.8°	109.2°
C3	C4	O3	109.0°	109.5°
C3	C4	H4	109.1°	109.6°
O2	C3	H3	108.5°	109.7°
C3	O2	C9	109.8°	114.0°
C5	C4	O3	108.9°	109.5°
C5	C4	H4	108.1°	109.5°
C4	C5	C6	111.0°	109.5°
C4	C5	O1	106.8°	109.4°
C4	C5	H5	108.8°	109.5°
O3	C4	H4	110.0°	109.6°
C4	O3	H11	109.5°	114.0°
C6	C5	O1	110.3°	109.4°
C6	C5	H5	110.7°	109.5°
C5	C6	O4	109.2°	109.5°
C5	C6	H6	109.5°	109.4°
C5	C6	H7	109.4°	109.5°
O1	C5	H5	109.1°	109.5°
O4	C6	H6	109.6°	109.5°
O4	C6	H7	109.5°	109.5°
C6	O4	H12	109.5°	114.0°
H6	C6	H7	109.5°	109.4°
C8	C7	O5	119.9°	120.0°
C8	C7	N1	119.9°	120.0°
C7	C8	H8	109.6°	109.5°
C7	C8	H9	109.5°	109.5°
C7	C8	H10	109.5°	109.5°
O5	C7	N1	120.2°	120.0°
C7	N1	H13	119.8°	120.0°
H8	C8	H9	109.5°	109.5°
H8	C8	H10	109.5°	109.4°
H9	C8	H10	109.4°	109.4°
C10	C9	O10	111.7°	109.4°
C10	C9	H15	108.4°	109.5°
C9	C10	C11	111.7°	109.2°
C9	C10	O7	108.9°	109.5°
C9	C10	H16	108.6°	109.5°
C10	C9	O2	109.0°	109.5°
O10	C9	H15	108.8°	109.5°
C9	O10	C13	112.5°	114.1°
O10	C9	O2	109.0°	109.5°
H15	C9	O2	109.8°	109.4°
C11	C10	O7	109.4°	109.5°
C11	C10	H16	109.2°	109.5°
C10	C11	C12	111.9°	109.0°
C10	C11	O8	109.1°	109.6°
C10	C11	H17	109.2°	109.6°
O7	C10	H16	108.9°	109.5°
C10	O7	H22	109.5°	114.0°
C12	C11	O8	109.0°	109.5°
C12	C11	H17	108.9°	109.6°
C11	C12	C13	112.1°	109.1°
C11	C12	O9	108.7°	109.6°
C11	C12	H18	109.0°	109.5°
O8	C11	H17	108.8°	109.6°
C11	O8	H23	109.5°	114.0°
C13	C12	O9	109.4°	109.5°
C13	C12	H18	107.9°	109.5°
C12	C13	C14	110.4°	109.5°
C12	C13	O10	107.9°	109.4°
C12	C13	H19	108.7°	109.5°
O9	C12	H18	109.7°	109.6°
C12	O9	H24	109.5°	114.0°
C14	C13	O10	109.8°	109.5°
C14	C13	H19	110.9°	109.5°
C13	C14	O11	108.5°	109.5°
C13	C14	H20	109.8°	109.5°
C13	C14	H21	109.7°	109.4°
O10	C13	H19	109.1°	109.5°
O11	C14	H20	109.7°	109.5°
O11	C14	H21	109.7°	109.5°
C14	O11	H25	109.5°	114.0°
H20	C14	H21	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O6	120.9°	120.0°
C2	C1	O1	H1	119.8°	120.0°
C2	C1	O6	H1	118.2°	120.1°
C1	C2	C3	N1	120.3°	119.9°
C1	C2	C3	H2	121.5°	119.9°
C1	C2	N1	H2	118.2°	120.2°
C1	C2	C3	C4	52.7°	57.0°
C1	C2	C3	O2	173.6°	176.9°
C1	C2	C3	H3	68.3°	62.8°
C2	C1	O1	C5	53.6°	61.2°
C1	C2	N1	C7	118.7°	85.0°
C1	C2	N1	H13	61.3°	95.0°
C2	C1	O6	H14	180.0°	180.0°
O1	C1	O6	H1	118.6°	120.1°
O1	C1	C2	C3	51.0°	57.6°
O1	C1	C2	N1	171.2°	177.5°
O1	C1	C2	H2	70.9°	62.3°
C1	O1	C5	C4	54.6°	61.2°
C1	O1	C5	C6	175.4°	178.8°
C1	O1	C5	H5	62.8°	58.8°
O1	C1	O6	H14	56.7°	60.1°
O6	C1	C2	C3	69.9°	62.3°
O6	C1	C2	N1	50.3°	57.6°
O6	C1	C2	H2	168.2°	177.8°
O6	C1	O1	C5	67.3°	58.8°
H1	C1	C2	C3	171.0°	177.6°
H1	C1	C2	N1	68.8°	62.5°
H1	C1	C2	H2	49.1°	57.7°
H1	C1	O1	C5	173.4°	178.9°
H1	C1	O6	H14	61.9°	60.0°
C3	C2	N1	H2	119.0°	120.1°
C2	C3	C4	O2	120.8°	119.9°
C2	C3	C4	H3	121.2°	119.8°
C2	C3	O2	H3	118.6°	120.3°
C2	C3	C4	C5	56.4°	57.0°
C2	C3	C4	O3	176.8°	176.9°
C2	C3	C4	H4	63.1°	62.9°
C3	C2	N1	C7	118.4°	155.3°
C3	C2	N1	H13	61.5°	24.7°
C2	C3	O2	C9	120.5°	150.0°
N1	C2	C3	C4	173.0°	176.9°
N1	C2	C3	O2	66.1°	63.2°
N1	C2	C3	H3	52.0°	57.1°
C2	N1	C7	C8	179.9°	180.0°
C2	N1	C7	O5	0.2°	0.0°
C2	N1	C7	H13	180.0°	180.0°
H2	C2	C3	C4	68.8°	63.0°
H2	C2	C3	O2	52.1°	56.9°
H2	C2	C3	H3	170.2°	177.3°
H2	C2	N1	C7	0.5°	35.2°
H2	C2	N1	H13	179.5°	144.8°
C4	C3	O2	H3	118.1°	120.2°
C3	C4	C5	O3	120.4°	119.9°
C3	C4	C5	H4	120.1°	120.0°
C3	C4	O3	H4	119.5°	120.2°
C3	C4	C5	C6	175.6°	177.6°
C3	C4	C5	O1	55.3°	57.6°
C3	C4	C5	H5	62.4°	62.4°
C3	C4	O3	H11	180.0°	180.0°
C4	C3	O2	C9	116.2°	90.4°
O2	C3	C4	C5	177.2°	176.9°
O2	C3	C4	O3	62.4°	63.3°
O2	C3	C4	H4	57.7°	56.9°
C3	O2	C9	C10	164.3°	175.0°
C3	O2	C9	O10	73.5°	65.0°
C3	O2	C9	H15	45.7°	55.0°
H3	C3	C4	C5	64.8°	62.8°
H3	C3	C4	O3	55.6°	57.1°
H3	C3	C4	H4	175.7°	177.3°
H3	C3	O2	C9	1.9°	29.8°
C5	C4	O3	H4	118.3°	120.1°
C4	C5	C6	O1	118.2°	119.9°
C4	C5	C6	H5	120.9°	120.1°
C4	C5	O1	H5	117.5°	120.0°
C4	C5	C6	O4	51.5°	175.0°
C4	C5	C6	H6	171.5°	55.0°
C4	C5	C6	H7	68.4°	64.9°
C5	C4	O3	H11	57.8°	60.3°
O3	C4	C5	C6	64.0°	62.5°
O3	C4	C5	O1	175.8°	177.5°
O3	C4	C5	H5	58.1°	57.5°
H4	C4	C5	C6	55.5°	57.6°
H4	C4	C5	O1	64.8°	62.3°
H4	C4	C5	H5	177.6°	177.7°
H4	C4	O3	H11	60.5°	59.8°
C6	C5	O1	H5	121.8°	120.0°
C5	C6	O4	H6	120.0°	120.0°
C5	C6	O4	H7	119.8°	120.1°
C5	C6	H6	H7	120.0°	119.9°
C5	C6	O4	H12	180.0°	180.0°
O1	C5	C6	O4	66.7°	65.1°
O1	C5	C6	H6	53.3°	174.9°
O1	C5	C6	H7	173.4°	55.0°
H5	C5	C6	O4	172.4°	54.9°
H5	C5	C6	H6	67.6°	65.1°
H5	C5	C6	H7	52.5°	175.0°
O4	C6	H6	H7	120.1°	120.0°
H6	C6	O4	H12	60.0°	60.0°
H7	C6	O4	H12	60.1°	59.9°
C8	C7	O5	N1	179.9°	179.9°
C7	C8	H8	H9	120.1°	120.1°
C7	C8	H8	H10	120.0°	120.0°
C7	C8	H9	H10	120.0°	120.1°
C8	C7	N1	H13	0.0°	0.0°
O5	C7	C8	H8	0.0°	0.0°
O5	C7	C8	H9	120.1°	120.1°
O5	C7	C8	H10	120.0°	119.9°
O5	C7	N1	H13	179.9°	180.0°
N1	C7	C8	H8	179.9°	180.0°
N1	C7	C8	H9	60.0°	60.0°
N1	C7	C8	H10	59.9°	60.0°
H8	C8	H9	H10	119.9°	119.9°
C10	C9	O10	H15	119.7°	120.0°
C10	C9	O10	O2	120.5°	120.0°
C10	C9	H15	O2	119.0°	120.0°
C9	C10	C11	O7	120.6°	119.9°
C9	C10	C11	H16	120.2°	119.9°
C9	C10	O7	H16	118.3°	120.1°
C9	C10	C11	C12	56.8°	57.0°
C9	C10	C11	O8	177.4°	176.8°
C9	C10	C11	H17	63.8°	62.9°
C10	C9	O10	C13	56.0°	61.1°
C9	C10	O7	H22	180.0°	59.9°
O10	C9	H15	O2	119.3°	120.0°
O10	C9	C10	C11	56.7°	57.6°
O10	C9	C10	O7	177.7°	177.5°
O10	C9	C10	H16	63.8°	62.4°
C9	O10	C13	C12	53.2°	61.1°
C9	O10	C13	C14	173.5°	178.9°
C9	O10	C13	H19	64.8°	58.9°
H15	C9	C10	C11	63.2°	62.4°
H15	C9	C10	O7	57.7°	57.5°
H15	C9	C10	H16	176.3°	177.7°
H15	C9	O10	C13	63.7°	58.9°
C11	C10	O7	H16	119.3°	120.2°
C10	C11	C12	O8	120.7°	119.8°
C10	C11	C12	H17	120.8°	119.9°
C10	C11	O8	H17	119.0°	120.2°
C10	C11	C12	C13	56.1°	57.0°
C10	C11	C12	O9	64.9°	62.9°
C10	C11	C12	H18	175.5°	176.9°
C11	C10	O7	H22	57.7°	179.7°
C10	C11	O8	H23	179.9°	60.0°
C11	C10	C9	O2	177.3°	177.6°
O7	C10	C11	C12	177.4°	176.9°
O7	C10	C11	O8	62.0°	63.2°
O7	C10	C11	H17	56.8°	57.0°
O7	C10	C9	O2	61.8°	62.5°
H16	C10	C11	C12	63.4°	62.9°
H16	C10	C11	O8	57.2°	56.9°
H16	C10	C11	H17	176.0°	177.2°
H16	C10	O7	H22	61.6°	60.2°
H16	C10	C9	O2	56.7°	57.7°
C12	C11	O8	H17	118.6°	120.2°
C11	C12	C13	O9	120.7°	119.9°
C11	C12	C13	H18	120.0°	119.9°
C11	C12	O9	H18	119.2°	120.2°
C11	C12	C13	C14	172.9°	177.6°
C11	C12	C13	O10	52.8°	57.6°
C11	C12	C13	H19	65.3°	62.4°
C12	C11	O8	H23	57.5°	179.5°
C11	C12	O9	H24	180.0°	60.1°
O8	C11	C12	C13	176.8°	176.8°
O8	C11	C12	O9	55.8°	56.9°
O8	C11	C12	H18	63.8°	63.3°
H17	C11	C12	C13	64.6°	62.9°
H17	C11	C12	O9	174.3°	177.2°
H17	C11	C12	H18	54.7°	57.0°
H17	C11	O8	H23	61.0°	60.2°
C13	C12	O9	H18	118.2°	120.2°
C12	C13	C14	O10	118.8°	120.0°
C12	C13	C14	H19	120.5°	120.0°
C12	C13	O10	H19	117.9°	120.0°
C12	C13	C14	O11	78.3°	175.0°
C12	C13	C14	H20	41.5°	55.0°
C12	C13	C14	H21	161.9°	65.0°
C13	C12	O9	H24	57.3°	179.7°
O9	C12	C13	C14	52.2°	57.7°
O9	C12	C13	O10	67.8°	62.3°
O9	C12	C13	H19	174.0°	177.7°
H18	C12	C13	C14	67.1°	62.5°
H18	C12	C13	O10	172.9°	177.5°
H18	C12	C13	H19	54.7°	57.5°
H18	C12	O9	H24	60.9°	60.1°
C14	C13	O10	H19	121.7°	120.0°
C13	C14	O11	H20	119.9°	120.0°
C13	C14	O11	H21	119.8°	120.0°
C13	C14	H20	H21	120.5°	120.0°
C13	C14	O11	H25	180.0°	180.0°
O10	C13	C14	O11	162.9°	65.0°
O10	C13	C14	H20	77.3°	174.9°
O10	C13	C14	H21	43.1°	55.0°
C13	O10	C9	O2	176.5°	178.9°
H19	C13	C14	O11	42.2°	55.0°
H19	C13	C14	H20	162.1°	65.0°
H19	C13	C14	H21	77.5°	175.0°
O11	C14	H20	H21	120.4°	120.0°
H20	C14	O11	H25	60.1°	60.0°
H21	C14	O11	H25	60.2°	60.0°

Release date:	2025-07-02
Last modified:	2025-07-02
Processing site:	RCSB