ZXQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
B15	O27	sing	1.42Å	1.49Å
B15	C10	sing	1.57Å	1.55Å
B15	O16	sing	1.42Å	1.41Å
C11	C10	sing	1.54Å	1.53Å
C11	C12	sing	1.51Å	1.54Å
C10	N9	sing	1.47Å	1.45Å
O16	C14	sing	1.44Å	1.40Å
O8	C7	doub	1.21Å	1.23Å
C5	C4	sing	1.38Å	1.40Å	Aromatic
C5	C1	doub	1.33Å	1.32Å	Aromatic
C4	C3	doub	1.33Å	1.39Å	Aromatic
N9	C7	sing	1.35Å	1.34Å
C7	C6	sing	1.51Å	1.57Å
C12	C13	doub	1.30Å	1.35Å
C14	C13	sing	1.51Å	1.49Å
C14	C17	sing	1.53Å	1.45Å
C1	S2	sing	1.76Å	1.70Å	Aromatic
C3	C6	sing	1.51Å	1.58Å
C3	S2	sing	1.76Å	1.81Å	Aromatic
C17	C18	sing	1.51Å	1.49Å
C18	O20	doub	1.21Å	1.24Å
C18	O19	sing	1.34Å	1.24Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
N9	H6	sing	0.97Å	1.00Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
O27	H12	sing	0.97Å	0.95Å
C14	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
O19	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O27	B15	C10	108.2°	119.8°
O27	B15	O16	110.8°	119.8°
B15	O27	H12	109.5°	114.0°
C10	B15	O16	111.9°	120.4°
B15	C10	C11	111.7°	108.9°
B15	C10	N9	124.5°	109.5°
B15	C10	H7	98.7°	109.6°
B15	O16	C14	126.6°	113.8°
C10	C11	C12	106.6°	108.5°
C11	C10	N9	116.6°	109.6°
C11	C10	H7	98.8°	109.6°
C10	C11	H8	110.2°	109.6°
C10	C11	H9	110.2°	109.6°
C11	C12	C13	126.6°	120.7°
C12	C11	H8	110.2°	109.7°
C12	C11	H9	110.2°	109.6°
C11	C12	H10	116.7°	119.6°
C10	N9	C7	131.1°	120.0°
C10	N9	H6	114.5°	120.0°
N9	C10	H7	99.3°	109.6°
O16	C14	C13	121.5°	109.7°
O16	C14	C17	111.7°	109.4°
O16	C14	H13	97.8°	109.5°
O8	C7	N9	122.3°	120.0°
O8	C7	C6	118.8°	120.0°
C4	C5	C1	112.3°	115.0°
C5	C4	C3	117.0°	114.9°
C5	C4	H3	121.5°	122.6°
C4	C5	H4	123.8°	122.5°
C5	C1	S2	113.4°	109.5°
C1	C5	H4	123.9°	122.5°
C5	C1	H5	123.3°	125.2°
C4	C3	C6	125.8°	125.2°
C4	C3	S2	104.5°	109.6°
C3	C4	H3	121.5°	122.5°
N9	C7	C6	118.9°	120.0°
C7	N9	H6	114.5°	120.0°
C7	C6	C3	115.3°	109.5°
C7	C6	H1	108.0°	109.5°
C7	C6	H2	108.0°	109.5°
C12	C13	C14	124.1°	120.8°
C13	C12	H10	116.7°	119.6°
C12	C13	H11	117.9°	119.6°
C13	C14	C17	121.8°	109.3°
C14	C13	H11	118.0°	119.6°
C13	C14	H13	97.3°	109.5°
C14	C17	C18	123.5°	109.5°
C17	C14	H13	97.4°	109.4°
C14	C17	H14	105.9°	109.5°
C14	C17	H15	105.9°	109.5°
C1	S2	C3	92.8°	91.0°
S2	C1	H5	123.3°	125.2°
C6	C3	S2	129.7°	125.2°
C3	C6	H1	108.0°	109.5°
C3	C6	H2	108.0°	109.5°
C17	C18	O20	114.7°	120.1°
C17	C18	O19	119.2°	120.0°
C18	C17	H14	105.9°	109.5°
C18	C17	H15	105.9°	109.5°
O20	C18	O19	125.8°	120.0°
C18	O19	H16	109.5°	117.0°
H1	C6	H2	109.5°	109.4°
H8	C11	H9	109.4°	109.8°
H14	C17	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O27	B15	C10	O16	122.3°	179.9°
O27	B15	C10	C11	167.2°	120.8°
O27	B15	C10	N9	18.0°	119.4°
O27	B15	O16	C14	79.6°	119.3°
O27	B15	C10	H7	89.6°	0.8°
B15	C10	C11	N9	151.8°	119.8°
B15	C10	C11	H7	103.1°	119.9°
B15	C10	C11	C12	88.9°	79.5°
B15	C10	N9	H7	107.4°	120.3°
C10	B15	O16	C14	41.1°	60.6°
B15	C10	N9	C7	147.2°	105.3°
B15	C10	N9	H6	32.8°	74.8°
B15	C10	C11	H8	30.7°	40.2°
B15	C10	C11	H9	151.6°	160.8°
C10	B15	O27	H12	122.9°	180.0°
O16	B15	C10	C11	44.9°	59.2°
O16	B15	C10	N9	104.2°	60.7°
B15	O16	C14	C13	60.3°	81.8°
B15	O16	C14	C17	144.4°	38.1°
O16	B15	C10	H7	148.1°	179.1°
O16	B15	O27	H12	0.0°	0.1°
B15	O16	C14	H13	43.1°	158.0°
C10	C11	C12	H8	119.5°	119.7°
C10	C11	C12	H9	119.6°	119.6°
C11	C10	N9	H7	104.8°	120.3°
C11	C10	N9	C7	65.0°	135.3°
C10	C11	C12	C13	44.9°	71.2°
C11	C10	N9	H6	115.0°	44.7°
C10	C11	H8	H9	121.3°	120.5°
C10	C11	C12	H10	135.1°	108.7°
C12	C11	C10	N9	63.0°	40.3°
C11	C12	C13	H10	180.0°	180.0°
C11	C12	C13	C14	8.4°	0.8°
C12	C11	C10	H7	168.1°	160.5°
C12	C11	H8	H9	121.3°	120.5°
C11	C12	C13	H11	171.7°	179.2°
C10	N9	C7	O8	1.4°	0.0°
C10	N9	C7	H6	180.0°	180.0°
C10	N9	C7	C6	179.6°	179.7°
N9	C10	C11	H8	177.5°	160.0°
N9	C10	C11	H9	56.6°	79.4°
O16	C14	C13	C12	3.1°	72.7°
O16	C14	C13	C17	152.8°	120.0°
O16	C14	C13	H13	103.8°	120.2°
O16	C14	C17	H13	101.5°	119.9°
O16	C14	C17	C18	154.9°	90.4°
O16	C14	C13	H11	176.9°	107.3°
O16	C14	C17	H14	33.0°	29.6°
O16	C14	C17	H15	83.1°	149.5°
O8	C7	N9	C6	178.3°	179.7°
O8	C7	C6	C3	36.5°	0.0°
O8	C7	C6	H1	157.3°	120.0°
O8	C7	C6	H2	84.3°	120.0°
O8	C7	N9	H6	178.6°	180.0°
C4	C5	C1	H4	180.0°	180.0°
C5	C4	C3	H3	180.0°	179.9°
C4	C5	C1	S2	2.2°	0.2°
C5	C4	C3	C6	179.9°	180.0°
C5	C4	C3	S2	0.7°	0.2°
C4	C5	C1	H5	177.8°	179.9°
C1	C5	C4	C3	0.9°	0.0°
C5	C1	S2	H5	180.0°	179.8°
C5	C1	S2	C3	2.2°	0.3°
C1	C5	C4	H3	179.1°	180.0°
C4	C3	C6	C7	15.6°	90.2°
C4	C3	S2	C1	1.6°	0.3°
C4	C3	C6	S2	179.0°	179.8°
C4	C3	C6	H1	136.5°	29.8°
C4	C3	C6	H2	105.2°	149.8°
C3	C4	C5	H4	179.1°	180.0°
N9	C7	C6	C3	141.8°	179.7°
N9	C7	C6	H1	21.0°	59.7°
N9	C7	C6	H2	97.4°	60.2°
C7	N9	C10	H7	39.8°	15.0°
C7	C6	C3	H1	120.8°	120.0°
C7	C6	C3	H2	120.9°	120.0°
C7	C6	C3	S2	165.4°	90.0°
C7	C6	H1	H2	117.4°	120.0°
C6	C7	N9	H6	0.4°	0.3°
C12	C13	C14	H11	180.0°	180.0°
C12	C13	C14	C17	155.9°	47.2°
C13	C12	C11	H8	74.6°	48.5°
C13	C12	C11	H9	164.5°	169.1°
C12	C13	C14	H13	100.6°	167.1°
C13	C14	C17	H13	103.4°	119.9°
C13	C14	C17	C18	49.9°	149.4°
C14	C13	C12	H10	171.6°	179.2°
C13	C14	C17	H14	171.8°	90.6°
C13	C14	C17	H15	72.0°	29.4°
C14	C17	C18	H14	121.9°	120.0°
C14	C17	C18	H15	121.9°	120.0°
C14	C17	C18	O20	161.5°	0.0°
C14	C17	C18	O19	12.6°	180.0°
C17	C14	C13	H11	24.1°	132.7°
C14	C17	H14	H15	113.7°	120.0°
C1	S2	C3	C6	179.3°	179.9°
S2	C1	C5	H4	177.8°	179.8°
C3	C6	H1	H2	117.3°	120.0°
C6	C3	C4	H3	0.1°	0.1°
S2	C3	C6	H1	44.5°	150.0°
S2	C3	C6	H2	73.8°	30.0°
S2	C3	C4	H3	179.3°	179.7°
C3	S2	C1	H5	177.7°	179.9°
C17	C18	O20	O19	173.6°	180.0°
C18	C17	C14	H13	53.5°	29.5°
C18	C17	H14	H15	113.7°	120.0°
C17	C18	O19	H16	173.4°	180.0°
O20	C18	C17	H14	76.6°	120.0°
O20	C18	C17	H15	39.6°	120.0°
O20	C18	O19	H16	0.0°	0.0°
O19	C18	C17	H14	109.4°	60.0°
O19	C18	C17	H15	134.5°	60.0°
H3	C4	C5	H4	0.9°	0.1°
H4	C5	C1	H5	2.2°	0.0°
H6	N9	C10	H7	140.2°	164.9°
H7	C10	C11	H8	72.4°	79.8°
H7	C10	C11	H9	48.5°	40.9°
H8	C11	C12	H10	105.4°	131.5°
H9	C11	C12	H10	15.5°	10.9°
H10	C12	C13	H11	8.3°	0.7°
H11	C13	C14	H13	79.4°	12.9°
H13	C14	C17	H14	68.4°	149.5°
H13	C14	C17	H15	175.4°	90.5°

Release date:	2022-05-18
Definition date:	2022-01-13
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	7TI0