S08

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C10	doub	0.00Å	1.22Å
O	C	doub	0.00Å	1.23Å
C5	C4	doub	0.00Å	1.38Å	Aromatic
C5	C6	sing	0.00Å	1.39Å	Aromatic
C16	C17	doub	0.00Å	1.39Å	Aromatic
C16	C15	sing	0.00Å	1.38Å	Aromatic
C17	C12	sing	0.00Å	1.39Å	Aromatic
N1	C	sing	0.00Å	1.32Å
C10	C9	sing	0.00Å	1.48Å
C10	O2	sing	0.00Å	1.34Å
C4	C3	sing	0.00Å	1.40Å	Aromatic
C	C1	sing	0.00Å	1.55Å
C8	C9	sing	0.00Å	1.51Å
C8	C6	sing	0.00Å	1.50Å
C8	O1	sing	0.00Å	1.42Å
C6	C7	doub	0.00Å	1.40Å	Aromatic
N	C1	sing	0.00Å	1.45Å
N	C2	sing	0.00Å	1.34Å
C15	C14	doub	0.00Å	1.38Å	Aromatic
C12	C1	sing	0.00Å	1.52Å
C12	C13	doub	0.00Å	1.39Å	Aromatic
C3	C2	sing	0.00Å	1.49Å
C3	C11	doub	0.00Å	1.40Å	Aromatic
O1	B	sing	0.00Å	1.52Å
C2	O6	doub	0.00Å	1.22Å
C7	C11	sing	0.00Å	1.40Å	Aromatic
C7	B	sing	0.00Å	1.64Å
C14	C13	sing	0.00Å	1.39Å	Aromatic
N	H1	sing	0.00Å	1.00Å
C1	H2	sing	0.00Å	1.10Å
C17	H3	sing	0.00Å	1.08Å
C16	H4	sing	0.00Å	1.08Å
C15	H5	sing	0.00Å	1.08Å
C14	H6	sing	0.00Å	1.08Å
C13	H7	sing	0.00Å	1.08Å
N1	H8	sing	0.00Å	1.00Å
N1	H9	sing	0.00Å	1.00Å
C11	H10	sing	0.00Å	1.08Å
C8	H12	sing	0.00Å	1.10Å
C9	H13	sing	0.00Å	1.10Å
C9	H14	sing	0.00Å	1.10Å
O2	H15	sing	0.00Å	0.95Å
C5	H16	sing	0.00Å	1.08Å
C4	H17	sing	0.00Å	1.08Å
B	O4	sing	0.00Å	1.44Å
O4	H11	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C10	C9	118.5°	90.0°
O3	C10	O2	125.2°	90.0°
O	C	N1	122.7°	90.0°
O	C	C1	120.1°	90.0°
C4	C5	C6	119.4°	90.0°
C5	C4	C3	120.3°	90.0°
C4	C5	H16	120.4°	90.0°
C5	C4	H17	119.8°	90.0°
C5	C6	C8	126.3°	90.0°
C5	C6	C7	122.1°	90.0°
C6	C5	H16	120.3°	90.0°
C17	C16	C15	120.2°	90.0°
C16	C17	C12	120.8°	90.0°
C16	C17	H3	119.6°	90.0°
C17	C16	H4	119.9°	90.0°
C16	C15	C14	119.7°	90.0°
C15	C16	H4	119.9°	90.0°
C16	C15	H5	120.1°	90.0°
C17	C12	C1	120.5°	90.0°
C17	C12	C13	118.3°	90.0°
C12	C17	H3	119.6°	90.0°
N1	C	C1	117.1°	90.0°
C	N1	H8	120.0°	90.0°
C	N1	H9	120.0°	90.0°
C9	C10	O2	116.2°	90.0°
C10	C9	C8	112.4°	90.0°
C10	C9	H13	108.8°	90.0°
C10	C9	H14	108.7°	90.0°
C10	O2	H15	109.5°	90.0°
C4	C3	C2	120.7°	90.0°
C4	C3	C11	119.5°	90.0°
C3	C4	H17	119.9°	90.0°
C	C1	N	110.1°	90.0°
C	C1	C12	113.2°	90.0°
C	C1	H2	106.8°	90.0°
C9	C8	C6	111.4°	90.0°
C9	C8	O1	112.0°	90.0°
C9	C8	H12	108.7°	90.0°
C8	C9	H13	108.7°	90.0°
C8	C9	H14	108.7°	90.0°
C6	C8	O1	105.9°	90.0°
C8	C6	C7	111.5°	90.0°
C6	C8	H12	108.8°	90.0°
C8	O1	B	114.1°	90.0°
O1	C8	H12	110.0°	90.0°
C6	C7	C11	117.5°	90.0°
C6	C7	B	107.7°	90.0°
C1	N	C2	120.8°	90.0°
N	C1	C12	111.2°	90.0°
C1	N	H1	119.6°	90.0°
N	C1	H2	108.0°	90.0°
N	C2	C3	119.0°	90.0°
N	C2	O6	120.1°	90.0°
C2	N	H1	119.6°	90.0°
C15	C14	C13	120.2°	90.0°
C14	C15	H5	120.1°	90.0°
C15	C14	H6	119.9°	90.0°
C1	C12	C13	121.2°	90.0°
C12	C1	H2	107.2°	90.0°
C12	C13	C14	120.8°	90.0°
C12	C13	H7	119.6°	90.0°
C2	C3	C11	119.7°	90.0°
C3	C2	O6	120.1°	90.0°
C3	C11	C7	121.2°	90.0°
C3	C11	H10	119.4°	90.0°
O1	B	C7	99.2°	90.0°
O1	B	O4	116.3°	90.0°
C11	C7	B	133.2°	90.0°
C7	C11	H10	119.4°	90.0°
C7	B	O4	107.1°	90.0°
C13	C14	H6	119.9°	90.0°
C14	C13	H7	119.6°	90.0°
H8	N1	H9	120.0°	90.0°
H13	C9	H14	109.5°	90.0°
B	O4	H11	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C10	C9	O2	177.4°	90.0°
O3	C10	C9	C8	50.5°	90.0°
O3	C10	C9	H13	69.9°	90.0°
O3	C10	C9	H14	171.0°	90.0°
O3	C10	O2	H15	0.0°	90.0°
O	C	N1	C1	178.4°	90.0°
O	C	C1	N	139.7°	90.0°
O	C	C1	C12	14.5°	90.0°
O	C	C1	H2	103.2°	90.0°
O	C	N1	H8	0.0°	90.0°
O	C	N1	H9	180.0°	90.0°
C4	C5	C6	H16	180.0°	90.0°
C5	C4	C3	H17	180.0°	90.0°
C4	C5	C6	C8	177.8°	90.0°
C4	C5	C6	C7	0.6°	90.0°
C5	C4	C3	C2	177.2°	90.0°
C5	C4	C3	C11	0.0°	90.0°
C6	C5	C4	C3	0.7°	90.0°
C5	C6	C8	C9	63.0°	90.0°
C5	C6	C8	C7	177.5°	90.0°
C5	C6	C8	O1	175.1°	90.0°
C5	C6	C7	C11	0.3°	90.0°
C5	C6	C7	B	168.0°	90.0°
C5	C6	C8	H12	56.8°	90.0°
C6	C5	C4	H17	179.2°	90.0°
C17	C16	C15	H4	180.0°	90.0°
C16	C17	C12	H3	180.0°	90.0°
C17	C16	C15	C14	0.1°	90.0°
C16	C17	C12	C1	179.0°	90.0°
C16	C17	C12	C13	0.0°	90.0°
C17	C16	C15	H5	180.0°	90.0°
C15	C16	C17	C12	0.0°	90.0°
C16	C15	C14	H5	180.0°	90.0°
C16	C15	C14	C13	0.0°	90.0°
C15	C16	C17	H3	180.0°	90.0°
C16	C15	C14	H6	180.0°	90.0°
C17	C12	C1	C	72.5°	90.0°
C17	C12	C1	N	52.1°	90.0°
C17	C12	C1	C13	179.0°	90.0°
C17	C12	C13	C14	0.1°	90.0°
C17	C12	C1	H2	170.0°	90.0°
C12	C17	C16	H4	180.0°	90.0°
C17	C12	C13	H7	179.9°	90.0°
N1	C	C1	N	41.8°	90.0°
N1	C	C1	C12	167.0°	90.0°
N1	C	C1	H2	75.3°	90.0°
C	N1	H8	H9	180.0°	90.0°
C10	C9	C8	H13	120.5°	90.0°
C10	C9	C8	H14	120.4°	90.0°
C10	C9	C8	C6	167.4°	90.0°
C10	C9	C8	O1	74.2°	90.0°
C10	C9	C8	H12	47.5°	90.0°
C10	C9	H13	H14	118.7°	90.0°
C9	C10	O2	H15	177.2°	90.0°
O2	C10	C9	C8	126.8°	90.0°
O2	C10	C9	H13	112.7°	90.0°
O2	C10	C9	H14	6.4°	90.0°
C4	C3	C2	N	25.9°	90.0°
C4	C3	C2	C11	177.1°	90.0°
C4	C3	C2	O6	144.3°	90.0°
C4	C3	C11	C7	0.9°	90.0°
C4	C3	C11	H10	179.1°	90.0°
C3	C4	C5	H16	179.3°	90.0°
C	C1	N	C12	126.3°	90.0°
C	C1	N	H2	116.3°	90.0°
C	C1	N	C2	126.0°	90.0°
C	C1	C12	H2	117.5°	90.0°
C	C1	C12	C13	106.5°	90.0°
C	C1	N	H1	54.0°	90.0°
C1	C	N1	H8	178.4°	90.0°
C1	C	N1	H9	1.6°	90.0°
C9	C8	C6	O1	121.9°	90.0°
C9	C8	C6	H12	119.8°	90.0°
C9	C8	O1	H12	121.0°	90.0°
C9	C8	C6	C7	119.5°	90.0°
C9	C8	O1	B	128.3°	90.0°
C8	C9	H13	H14	118.6°	90.0°
C6	C8	O1	H12	117.5°	90.0°
C6	C8	O1	B	6.7°	90.0°
C8	C6	C7	C11	177.3°	90.0°
C8	C6	C7	B	9.7°	90.0°
C6	C8	C9	H13	46.9°	90.0°
C6	C8	C9	H14	72.2°	90.0°
C8	C6	C5	H16	2.2°	90.0°
O1	C8	C6	C7	2.4°	90.0°
C8	O1	B	C7	11.6°	90.0°
O1	C8	C9	H13	165.3°	90.0°
O1	C8	C9	H14	46.2°	90.0°
C8	O1	B	O4	102.8°	90.0°
C6	C7	C11	C3	1.1°	90.0°
C6	C7	B	O1	12.4°	90.0°
C6	C7	C11	B	163.7°	90.0°
C6	C7	C11	H10	178.9°	90.0°
C7	C6	C8	H12	120.7°	90.0°
C7	C6	C5	H16	179.5°	90.0°
C6	C7	B	O4	108.9°	90.0°
C1	N	C2	H1	180.0°	90.0°
N	C1	C12	H2	117.9°	90.0°
N	C1	C12	C13	128.8°	90.0°
C1	N	C2	C3	167.9°	90.0°
C1	N	C2	O6	2.3°	90.0°
C2	N	C1	C12	107.7°	90.0°
N	C2	C3	O6	170.2°	90.0°
N	C2	C3	C11	156.9°	90.0°
C2	N	C1	H2	9.6°	90.0°
C15	C14	C13	C12	0.0°	90.0°
C15	C14	C13	H6	180.0°	90.0°
C14	C15	C16	H4	179.9°	90.0°
C15	C14	C13	H7	180.0°	90.0°
C1	C12	C13	C14	179.0°	90.0°
C12	C1	N	H1	72.3°	90.0°
C1	C12	C17	H3	1.0°	90.0°
C1	C12	C13	H7	1.0°	90.0°
C12	C13	C14	H7	180.0°	90.0°
C13	C12	C1	H2	11.0°	90.0°
C13	C12	C17	H3	180.0°	90.0°
C12	C13	C14	H6	180.0°	90.0°
C2	C3	C11	C7	176.3°	90.0°
C3	C2	N	H1	12.1°	90.0°
C2	C3	C11	H10	3.7°	90.0°
C2	C3	C4	H17	2.8°	90.0°
C11	C3	C2	O6	32.9°	90.0°
C3	C11	C7	H10	180.0°	90.0°
C3	C11	C7	B	164.8°	90.0°
C11	C3	C4	H17	180.0°	90.0°
O1	B	C7	C11	177.3°	90.0°
O1	B	C7	O4	121.3°	90.0°
B	O1	C8	H12	110.7°	90.0°
O1	B	O4	H11	0.0°	90.0°
O6	C2	N	H1	177.7°	90.0°
C11	C7	B	O4	56.0°	90.0°
B	C7	C11	H10	15.2°	90.0°
C7	B	O4	H11	109.8°	90.0°
C13	C14	C15	H5	180.0°	90.0°
H1	N	C1	H2	170.4°	90.0°
H3	C17	C16	H4	0.0°	90.0°
H4	C16	C15	H5	0.0°	90.0°
H5	C15	C14	H6	0.0°	90.0°
H6	C14	C13	H7	0.0°	90.0°
H12	C8	C9	H13	72.9°	90.0°
H12	C8	C9	H14	167.9°	90.0°
H16	C5	C4	H17	0.8°	90.0°

Release date:	2021-08-11
Definition date:	2020-11-04
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	7AU1