S0Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	0.00Å	1.23Å
B	C12	sing	0.00Å	1.62Å
B	O3	sing	0.00Å	1.43Å
O1	C4	doub	0.00Å	1.23Å
C16	C12	doub	0.00Å	1.39Å	Aromatic
C16	C8	sing	0.00Å	1.39Å	Aromatic
C12	C11	sing	0.00Å	1.39Å	Aromatic
O3	C13	sing	0.00Å	1.42Å
C	C8	sing	0.00Å	1.49Å
C	N	sing	0.00Å	1.33Å
C3	C4	sing	0.00Å	1.50Å
C3	N1	sing	0.00Å	1.47Å
C8	C9	doub	0.00Å	1.39Å	Aromatic
C4	N2	sing	0.00Å	1.33Å
C11	C13	sing	0.00Å	1.51Å
C11	C10	doub	0.00Å	1.39Å	Aromatic
N1	C2	sing	0.00Å	1.35Å
N1	C6	sing	0.00Å	1.48Å
C14	C13	sing	0.00Å	1.52Å
C14	C15	sing	0.00Å	1.51Å
O2	C2	doub	0.00Å	1.22Å
C2	C1	sing	0.00Å	1.45Å
C1	N	sing	0.00Å	1.45Å
C6	C5	sing	0.00Å	1.54Å
C9	C10	sing	0.00Å	1.38Å	Aromatic
N2	C5	sing	0.00Å	1.46Å
N2	C7	sing	0.00Å	1.46Å
O4	C15	doub	0.00Å	1.30Å
C15	O5	sing	0.00Å	1.23Å
C1	H1	sing	0.00Å	1.10Å
C1	H2	sing	0.00Å	1.10Å
C3	H3	sing	0.00Å	1.10Å
C3	H4	sing	0.00Å	1.10Å
C5	H5	sing	0.00Å	1.10Å
C5	H6	sing	0.00Å	1.10Å
O5	H7	sing	0.00Å	0.95Å
C7	H8	sing	0.00Å	1.10Å
C7	H9	sing	0.00Å	1.10Å
C7	H10	sing	0.00Å	1.10Å
C9	H11	sing	0.00Å	1.08Å
C10	H12	sing	0.00Å	1.08Å
C14	H13	sing	0.00Å	1.10Å
C14	H14	sing	0.00Å	1.10Å
C16	H15	sing	0.00Å	1.08Å
C13	H16	sing	0.00Å	1.10Å
N	H18	sing	0.00Å	1.00Å
C6	H19	sing	0.00Å	1.10Å
C6	H20	sing	0.00Å	1.10Å
B	O6	sing	0.00Å	1.39Å
O6	H17	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C8	120.6°	90.0°
O	C	N	122.9°	90.0°
C12	B	O3	102.4°	90.0°
B	C12	C16	135.2°	90.0°
B	C12	C11	106.5°	90.0°
C12	B	O6	124.4°	90.0°
B	O3	C13	114.5°	90.0°
O3	B	O6	116.7°	90.0°
O1	C4	C3	122.2°	90.0°
O1	C4	N2	124.4°	90.0°
C12	C16	C8	121.2°	90.0°
C16	C12	C11	118.1°	90.0°
C12	C16	H15	119.4°	90.0°
C16	C8	C	116.6°	90.0°
C16	C8	C9	119.5°	90.0°
C8	C16	H15	119.4°	90.0°
C12	C11	C13	110.9°	90.0°
C12	C11	C10	121.7°	90.0°
O3	C13	C11	105.6°	90.0°
O3	C13	C14	112.0°	90.0°
O3	C13	H16	108.1°	90.0°
C8	C	N	116.4°	90.0°
C	C8	C9	123.9°	90.0°
C	N	C1	122.0°	90.0°
C	N	H18	119.0°	90.0°
C4	C3	N1	114.5°	90.0°
C3	C4	N2	113.3°	90.0°
C4	C3	H3	108.2°	90.0°
C4	C3	H4	108.2°	90.0°
C3	N1	C2	117.4°	90.0°
C3	N1	C6	117.5°	90.0°
N1	C3	H3	108.2°	90.0°
N1	C3	H4	108.2°	90.0°
C8	C9	C10	120.3°	90.0°
C8	C9	H11	119.8°	90.0°
C4	N2	C5	123.3°	90.0°
C4	N2	C7	120.5°	90.0°
C13	C11	C10	127.1°	90.0°
C11	C13	C14	117.0°	90.0°
C11	C13	H16	107.0°	90.0°
C11	C10	C9	119.3°	90.0°
C11	C10	H12	120.4°	90.0°
C2	N1	C6	125.0°	90.0°
N1	C2	O2	121.8°	90.0°
N1	C2	C1	120.1°	90.0°
N1	C6	C5	111.8°	90.0°
N1	C6	H19	108.9°	90.0°
N1	C6	H20	108.9°	90.0°
C13	C14	C15	111.7°	90.0°
C13	C14	H13	108.9°	90.0°
C13	C14	H14	108.9°	90.0°
C14	C13	H16	106.8°	90.0°
C14	C15	O4	112.0°	90.0°
C14	C15	O5	123.9°	90.0°
C15	C14	H13	108.9°	90.0°
C15	C14	H14	108.9°	90.0°
O2	C2	C1	118.0°	90.0°
C2	C1	N	108.8°	90.0°
C2	C1	H1	109.6°	90.0°
C2	C1	H2	109.6°	90.0°
N	C1	H1	109.7°	90.0°
N	C1	H2	109.6°	90.0°
C1	N	H18	119.0°	90.0°
C6	C5	N2	111.4°	90.0°
C6	C5	H5	109.0°	90.0°
C6	C5	H6	109.0°	90.0°
C5	C6	H19	108.9°	90.0°
C5	C6	H20	108.9°	90.0°
C10	C9	H11	119.9°	90.0°
C9	C10	H12	120.3°	90.0°
C5	N2	C7	116.0°	90.0°
N2	C5	H5	109.0°	90.0°
N2	C5	H6	109.0°	90.0°
N2	C7	H8	109.5°	90.0°
N2	C7	H9	109.5°	90.0°
N2	C7	H10	109.5°	90.0°
O4	C15	O5	124.1°	90.0°
C15	O5	H7	109.5°	90.0°
H1	C1	H2	109.5°	90.0°
H3	C3	H4	109.5°	90.0°
H5	C5	H6	109.5°	90.0°
H8	C7	H9	109.4°	90.0°
H8	C7	H10	109.4°	90.0°
H9	C7	H10	109.5°	90.0°
H13	C14	H14	109.5°	90.0°
H19	C6	H20	109.5°	90.0°
B	O6	H17	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C8	C16	40.7°	90.0°
O	C	C8	N	179.3°	90.0°
O	C	C8	C9	141.3°	90.0°
O	C	N	C1	3.1°	90.0°
O	C	N	H18	176.9°	90.0°
C12	B	O3	O6	139.4°	90.0°
B	C12	C16	C11	174.1°	90.0°
B	C12	C16	C8	173.9°	90.0°
C12	B	O3	C13	0.7°	90.0°
B	C12	C11	C13	3.2°	90.0°
B	C12	C11	C10	176.8°	90.0°
B	C12	C16	H15	6.1°	90.0°
C12	B	O6	H17	129.5°	90.0°
O3	B	C12	C16	173.0°	90.0°
O3	B	C12	C11	1.6°	90.0°
B	O3	C13	C11	2.6°	90.0°
B	O3	C13	C14	131.0°	90.0°
B	O3	C13	H16	111.6°	90.0°
O3	B	O6	H17	0.0°	90.0°
O1	C4	C3	N2	175.9°	90.0°
O1	C4	C3	N1	148.3°	90.0°
O1	C4	N2	C5	126.2°	90.0°
O1	C4	N2	C7	59.9°	90.0°
O1	C4	C3	H3	91.0°	90.0°
O1	C4	C3	H4	27.5°	90.0°
C12	C16	C8	H15	180.0°	90.0°
C12	C16	C8	C	177.0°	90.0°
C12	C16	C8	C9	1.1°	90.0°
C16	C12	C11	C13	172.5°	90.0°
C16	C12	C11	C10	1.1°	90.0°
C16	C12	B	O6	51.9°	90.0°
C8	C16	C12	C11	0.2°	90.0°
C16	C8	C	C9	178.0°	90.0°
C16	C8	C	N	140.0°	90.0°
C16	C8	C9	C10	0.8°	90.0°
C16	C8	C9	H11	179.3°	90.0°
C12	C11	C13	O3	3.6°	90.0°
C12	C11	C13	C10	173.2°	90.0°
C12	C11	C13	C14	129.0°	90.0°
C12	C11	C10	C9	1.4°	90.0°
C12	C11	C10	H12	178.6°	90.0°
C11	C12	C16	H15	179.8°	90.0°
C12	C11	C13	H16	111.3°	90.0°
C11	C12	B	O6	133.5°	90.0°
O3	C13	C11	C14	125.3°	90.0°
O3	C13	C11	H16	115.0°	90.0°
O3	C13	C11	C10	176.8°	90.0°
O3	C13	C14	H16	118.2°	90.0°
O3	C13	C14	C15	127.8°	90.0°
O3	C13	C14	H13	7.5°	90.0°
O3	C13	C14	H14	111.8°	90.0°
C13	O3	B	O6	140.1°	90.0°
C8	C	N	C1	177.7°	90.0°
C	C8	C9	C10	177.1°	90.0°
C	C8	C9	H11	2.8°	90.0°
C	C8	C16	H15	3.0°	90.0°
C8	C	N	H18	2.3°	90.0°
N	C	C8	C9	38.0°	90.0°
C	N	C1	C2	77.7°	90.0°
C	N	C1	H18	180.0°	90.0°
C	N	C1	H1	42.2°	90.0°
C	N	C1	H2	162.5°	90.0°
C4	C3	N1	H3	120.7°	90.0°
C4	C3	N1	H4	120.8°	90.0°
C4	C3	N1	C2	163.7°	90.0°
C4	C3	N1	C6	19.6°	90.0°
C3	C4	N2	C5	49.6°	90.0°
C3	C4	N2	C7	124.3°	90.0°
C4	C3	H3	H4	117.8°	90.0°
N1	C3	C4	N2	27.7°	90.0°
C3	N1	C2	C6	176.4°	90.0°
C3	N1	C2	O2	18.1°	90.0°
C3	N1	C2	C1	158.5°	90.0°
C3	N1	C6	C5	47.4°	90.0°
N1	C3	H3	H4	117.7°	90.0°
C3	N1	C6	H19	167.8°	90.0°
C3	N1	C6	H20	72.9°	90.0°
C8	C9	C10	C11	0.5°	90.0°
C8	C9	C10	H11	180.0°	90.0°
C8	C9	C10	H12	179.5°	90.0°
C9	C8	C16	H15	178.9°	90.0°
C4	N2	C5	C6	20.0°	90.0°
C4	N2	C5	C7	174.2°	90.0°
N2	C4	C3	H3	93.1°	90.0°
N2	C4	C3	H4	148.4°	90.0°
C4	N2	C5	H5	140.3°	90.0°
C4	N2	C5	H6	100.3°	90.0°
C4	N2	C7	H8	180.0°	90.0°
C4	N2	C7	H9	60.0°	90.0°
C4	N2	C7	H10	60.0°	90.0°
C11	C13	C14	H16	119.8°	90.0°
C11	C13	C14	C15	110.1°	90.0°
C13	C11	C10	C9	171.1°	90.0°
C13	C11	C10	H12	8.9°	90.0°
C11	C13	C14	H13	129.6°	90.0°
C11	C13	C14	H14	10.2°	90.0°
C10	C11	C13	C14	57.9°	90.0°
C11	C10	C9	H12	180.0°	90.0°
C11	C10	C9	H11	179.5°	90.0°
C10	C11	C13	H16	61.8°	90.0°
N1	C2	O2	C1	176.7°	90.0°
N1	C2	C1	N	178.2°	90.0°
C2	N1	C6	C5	136.2°	90.0°
N1	C2	C1	H1	58.2°	90.0°
N1	C2	C1	H2	62.0°	90.0°
C2	N1	C3	H3	43.0°	90.0°
C2	N1	C3	H4	75.5°	90.0°
C2	N1	C6	H19	15.8°	90.0°
C2	N1	C6	H20	103.5°	90.0°
C6	N1	C2	O2	165.5°	90.0°
C6	N1	C2	C1	17.9°	90.0°
N1	C6	C5	H19	120.3°	90.0°
N1	C6	C5	H20	120.4°	90.0°
N1	C6	C5	N2	28.5°	90.0°
C6	N1	C3	H3	140.3°	90.0°
C6	N1	C3	H4	101.2°	90.0°
N1	C6	C5	H5	91.8°	90.0°
N1	C6	C5	H6	148.8°	90.0°
N1	C6	H19	H20	118.9°	90.0°
C13	C14	C15	H13	120.3°	90.0°
C13	C14	C15	H14	120.3°	90.0°
C13	C14	C15	O4	167.2°	90.0°
C13	C14	C15	O5	14.0°	90.0°
C13	C14	H13	H14	119.0°	90.0°
C14	C15	O4	O5	178.8°	90.0°
C14	C15	O5	H7	178.7°	90.0°
C15	C14	H13	H14	119.0°	90.0°
C15	C14	C13	H16	9.7°	90.0°
O2	C2	C1	N	1.4°	90.0°
O2	C2	C1	H1	118.6°	90.0°
O2	C2	C1	H2	121.2°	90.0°
C2	C1	N	H1	119.9°	90.0°
C2	C1	N	H2	119.9°	90.0°
C2	C1	H1	H2	120.3°	90.0°
C2	C1	N	H18	102.4°	90.0°
N	C1	H1	H2	120.3°	90.0°
C6	C5	N2	H5	120.3°	90.0°
C6	C5	N2	H6	120.3°	90.0°
C6	C5	N2	C7	154.2°	90.0°
C6	C5	H5	H6	119.1°	90.0°
C5	C6	H19	H20	118.9°	90.0°
N2	C5	H5	H6	119.1°	90.0°
C5	N2	C7	H8	5.7°	90.0°
C5	N2	C7	H9	125.6°	90.0°
C5	N2	C7	H10	114.3°	90.0°
N2	C5	C6	H19	148.8°	90.0°
N2	C5	C6	H20	91.9°	90.0°
C7	N2	C5	H5	33.9°	90.0°
C7	N2	C5	H6	85.5°	90.0°
N2	C7	H8	H9	120.0°	90.0°
N2	C7	H8	H10	120.0°	90.0°
N2	C7	H9	H10	120.0°	90.0°
O4	C15	O5	H7	0.0°	90.0°
O4	C15	C14	H13	46.9°	90.0°
O4	C15	C14	H14	72.5°	90.0°
O5	C15	C14	H13	134.3°	90.0°
O5	C15	C14	H14	106.3°	90.0°
H1	C1	N	H18	137.8°	90.0°
H2	C1	N	H18	17.5°	90.0°
H5	C5	C6	H19	28.6°	90.0°
H5	C5	C6	H20	147.9°	90.0°
H6	C5	C6	H19	90.8°	90.0°
H6	C5	C6	H20	28.4°	90.0°
H8	C7	H9	H10	120.0°	90.0°
H11	C9	C10	H12	0.5°	90.0°
H13	C14	C13	H16	110.6°	90.0°
H14	C14	C13	H16	130.0°	90.0°

Release date:	2021-08-11
Definition date:	2020-11-04
Last modified:	2022-03-16
Release status:	REL
Processing site:	PDBE
Derived from:	7AU8