Summary Geometry PCM/PTM Related PDB entries

S1K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
B	C15	sing	1.57Å	1.68Å
B	O4	sing	1.42Å	1.51Å
C14	C15	doub	1.39Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C15	C3	sing	1.40Å	1.39Å	Aromatic
C13	C5	doub	1.39Å	1.40Å	Aromatic
O4	C2	sing	1.43Å	1.42Å
O	C	doub	1.21Å	1.22Å
C3	C2	sing	1.51Å	1.50Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.53Å	1.52Å
C1	C	sing	1.51Å	1.50Å
C5	C4	sing	1.39Å	1.39Å	Aromatic
C5	O1	sing	1.36Å	1.38Å
C	O5	sing	1.34Å	1.35Å
O1	C6	sing	1.43Å	1.45Å
C6	C7	sing	1.51Å	1.51Å
C7	C12	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C12	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
O5	H4	sing	0.97Å	0.95Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C4	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.08Å	1.08Å
B	O2	sing	1.42Å	1.42Å
O2	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	B	O4	97.6°	107.1°
B	C15	C14	132.7°	132.9°
B	C15	C3	108.3°	106.9°
C15	B	O2	114.9°	126.5°
B	O4	C2	116.4°	108.8°
O4	B	O2	111.8°	126.4°
C15	C14	C13	122.1°	119.8°
C14	C15	C3	117.1°	120.2°
C15	C14	H3	119.0°	120.1°
C14	C13	C5	119.3°	120.0°
C14	C13	H2	120.3°	120.0°
C13	C14	H3	118.9°	120.2°
C15	C3	C2	111.7°	107.9°
C15	C3	C4	122.1°	119.7°
C13	C5	C4	119.9°	120.3°
C13	C5	O1	117.8°	119.9°
C5	C13	H2	120.3°	120.0°
O4	C2	C3	105.8°	109.3°
O4	C2	C1	112.3°	109.5°
O4	C2	H7	109.4°	109.5°
O	C	C1	120.8°	120.0°
O	C	O5	125.2°	120.0°
C2	C3	C4	126.0°	132.4°
C3	C2	C1	113.0°	109.5°
C3	C2	H7	108.2°	109.5°
C3	C4	C5	119.4°	120.0°
C3	C4	H9	120.3°	120.0°
C2	C1	C	112.1°	109.5°
C2	C1	H5	108.8°	109.5°
C2	C1	H6	108.8°	109.5°
C1	C2	H7	108.1°	109.5°
C1	C	O5	114.0°	120.0°
C	C1	H5	108.8°	109.4°
C	C1	H6	108.8°	109.4°
C4	C5	O1	122.3°	119.9°
C5	C4	H9	120.3°	120.0°
C5	O1	C6	122.0°	117.0°
C	O5	H4	109.5°	117.0°
O1	C6	C7	108.3°	109.4°
O1	C6	H10	109.8°	109.4°
O1	C6	H11	109.8°	109.5°
C6	C7	C12	120.8°	120.0°
C6	C7	C8	120.6°	120.0°
C7	C6	H10	109.8°	109.5°
C7	C6	H11	109.7°	109.5°
C12	C7	C8	118.5°	120.0°
C7	C12	C11	120.7°	120.0°
C7	C12	H1	119.7°	120.0°
C7	C8	C9	120.8°	120.0°
C7	C8	H15	119.6°	120.0°
C12	C11	C10	120.2°	120.0°
C11	C12	H1	119.6°	120.0°
C12	C11	H12	119.9°	120.0°
C11	C10	C9	119.6°	120.0°
C10	C11	H12	119.9°	120.0°
C11	C10	H13	120.2°	120.0°
C8	C9	C10	120.2°	120.0°
C8	C9	H14	119.9°	120.0°
C9	C8	H15	119.6°	120.0°
C9	C10	H13	120.2°	120.0°
C10	C9	H14	119.9°	120.0°
H5	C1	H6	109.5°	109.5°
H10	C6	H11	109.5°	109.5°
B	O2	H8	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	B	O4	O2	120.7°	180.0°
B	C15	C14	C3	162.2°	179.9°
B	C15	C14	C13	164.4°	180.0°
C15	B	O4	C2	4.5°	0.0°
B	C15	C3	C2	5.2°	0.0°
B	C15	C3	C4	169.5°	180.0°
B	C15	C14	H3	15.6°	0.1°
C15	B	O2	H8	110.0°	180.0°
O4	B	C15	C14	169.0°	180.0°
O4	B	C15	C3	5.7°	0.0°
B	O4	C2	C3	2.0°	0.0°
B	O4	C2	C1	125.7°	120.0°
B	O4	C2	H7	114.4°	120.0°
O4	B	O2	H8	0.0°	0.0°
C15	C14	C13	H3	180.0°	179.9°
C15	C14	C13	C5	0.7°	0.0°
C14	C15	C3	C2	171.5°	180.0°
C14	C15	C3	C4	3.2°	0.1°
C15	C14	C13	H2	179.3°	179.7°
C14	C15	B	O2	72.7°	0.0°
C13	C14	C15	C3	2.2°	0.0°
C14	C13	C5	H2	180.0°	179.7°
C14	C13	C5	C4	0.2°	0.0°
C14	C13	C5	O1	178.2°	179.7°
C15	C3	C2	O4	2.3°	0.0°
C15	C3	C2	C4	174.4°	179.9°
C15	C3	C2	C1	120.9°	120.0°
C15	C3	C4	C5	2.7°	0.1°
C3	C15	C14	H3	177.8°	180.0°
C15	C3	C2	H7	119.5°	119.9°
C15	C3	C4	H9	177.2°	180.0°
C3	C15	B	O2	124.0°	180.0°
C13	C5	C4	C3	1.2°	0.1°
C13	C5	C4	O1	178.4°	179.7°
C13	C5	O1	C6	178.4°	0.0°
C5	C13	C14	H3	179.2°	180.0°
C13	C5	C4	H9	178.8°	180.0°
O4	C2	C3	C1	123.2°	120.0°
O4	C2	C3	H7	117.1°	120.0°
O4	C2	C3	C4	172.0°	180.0°
O4	C2	C1	H7	120.7°	120.1°
O4	C2	C1	C	61.7°	65.8°
O4	C2	C1	H5	58.7°	174.3°
O4	C2	C1	H6	177.9°	54.2°
C2	O4	B	O2	125.3°	180.0°
O	C	C1	C2	122.8°	0.0°
O	C	C1	O5	178.3°	180.0°
O	C	O5	H4	0.0°	0.0°
O	C	C1	H5	2.3°	120.0°
O	C	C1	H6	116.9°	120.0°
C3	C2	C1	H7	119.7°	120.0°
C3	C2	C1	C	178.8°	174.4°
C2	C3	C4	C5	171.1°	180.0°
C3	C2	C1	H5	60.8°	54.4°
C3	C2	C1	H6	58.4°	65.7°
C2	C3	C4	H9	8.9°	0.0°
C4	C3	C2	C1	64.7°	60.1°
C3	C4	C5	H9	180.0°	179.9°
C3	C4	C5	O1	177.2°	179.6°
C4	C3	C2	H7	54.9°	60.0°
C2	C1	C	H5	120.4°	120.0°
C2	C1	C	H6	120.4°	120.0°
C2	C1	C	O5	55.5°	180.0°
C2	C1	H5	H6	118.8°	120.1°
C1	C	O5	H4	178.2°	180.0°
C	C1	H5	H6	118.8°	119.9°
C	C1	C2	H7	59.1°	54.3°
C4	C5	O1	C6	0.0°	179.8°
C4	C5	C13	H2	179.8°	179.7°
C5	O1	C6	C7	154.8°	180.0°
O1	C5	C13	H2	1.7°	0.0°
O1	C5	C4	H9	2.8°	0.3°
C5	O1	C6	H10	35.0°	60.0°
C5	O1	C6	H11	85.4°	60.0°
O5	C	C1	H5	175.9°	60.0°
O5	C	C1	H6	64.9°	60.0°
O1	C6	C7	H10	119.8°	119.9°
O1	C6	C7	H11	119.8°	120.0°
O1	C6	C7	C12	111.2°	90.0°
O1	C6	C7	C8	65.6°	90.0°
O1	C6	H10	H11	120.6°	120.0°
C6	C7	C12	C8	176.9°	180.0°
C6	C7	C12	C11	176.0°	180.0°
C6	C7	C8	C9	176.0°	179.4°
C6	C7	C12	H1	4.0°	0.3°
C7	C6	H10	H11	120.5°	120.0°
C6	C7	C8	H15	4.0°	0.0°
C7	C12	C11	H1	180.0°	179.7°
C7	C12	C11	C10	0.3°	0.3°
C12	C7	C8	C9	0.9°	0.6°
C12	C7	C6	H10	128.9°	29.9°
C12	C7	C6	H11	8.6°	150.0°
C7	C12	C11	H12	179.7°	179.7°
C12	C7	C8	H15	179.1°	180.0°
C8	C7	C12	C11	0.9°	0.0°
C7	C8	C9	H15	180.0°	179.4°
C7	C8	C9	C10	0.3°	0.9°
C8	C7	C12	H1	179.1°	179.7°
C8	C7	C6	H10	54.2°	150.1°
C8	C7	C6	H11	174.6°	30.0°
C7	C8	C9	H14	179.8°	179.7°
C12	C11	C10	H12	180.0°	180.0°
C12	C11	C10	C9	0.4°	0.0°
C12	C11	C10	H13	179.6°	179.9°
C11	C10	C9	C8	0.4°	0.6°
C11	C10	C9	H13	180.0°	179.9°
C10	C11	C12	H1	179.8°	180.0°
C11	C10	C9	H14	179.6°	179.9°
C8	C9	C10	H14	180.0°	179.3°
C8	C9	C10	H13	179.6°	179.3°
C9	C10	C11	H12	179.6°	180.0°
C10	C9	C8	H15	179.7°	179.7°
H1	C12	C11	H12	0.3°	0.0°
H2	C13	C14	H3	0.7°	0.3°
H5	C1	C2	H7	179.5°	65.7°
H6	C1	C2	H7	61.3°	174.3°
H12	C11	C10	H13	0.4°	0.1°
H13	C10	C9	H14	0.5°	0.0°
H14	C9	C8	H15	0.2°	0.3°

Release date:	2021-08-11
Definition date:	2020-11-05
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	7AUB