OQ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	sing	1.53Å	1.49Å
C11	N10	sing	1.47Å	1.44Å
N10	C9	sing	1.38Å	1.38Å
C9	N	doub	1.29Å	1.30Å
C9	S	sing	1.77Å	1.75Å
N	C3	sing	1.46Å	1.47Å
S	C4	sing	1.82Å	1.78Å
C3	C2	sing	1.52Å	1.54Å
C3	C4	sing	1.52Å	1.51Å
C2	O6	sing	1.43Å	1.42Å
C2	C1	sing	1.52Å	1.53Å
C4	O	sing	1.40Å	1.42Å
C1	O7	sing	1.43Å	1.43Å
C1	C	sing	1.53Å	1.53Å
O	C	sing	1.42Å	1.41Å
C	C5	sing	1.53Å	1.51Å
C5	F	sing	1.40Å	1.36Å
C5	F1	sing	1.40Å	1.36Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
O6	H12	sing	0.97Å	0.95Å
O7	H13	sing	0.97Å	0.95Å
N10	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	N10	110.7°	109.5°
C12	C11	H6	109.1°	109.5°
C12	C11	H7	109.2°	109.5°
C11	C12	H8	109.5°	109.5°
C11	C12	H9	109.4°	109.4°
C11	C12	H10	109.5°	109.4°
C11	N10	C9	119.1°	120.0°
N10	C11	H6	109.2°	109.4°
N10	C11	H7	109.2°	109.5°
C11	N10	H14	120.5°	120.0°
N10	C9	N	123.6°	125.2°
N10	C9	S	119.7°	125.2°
C9	N10	H14	120.4°	120.0°
N	C9	S	116.5°	109.7°
C9	N	C3	112.8°	118.4°
C9	S	C4	89.0°	94.3°
N	C3	C2	107.0°	108.8°
N	C3	C4	107.7°	109.0°
N	C3	H3	111.3°	107.7°
S	C4	C3	107.5°	102.5°
S	C4	O	117.4°	111.8°
S	C4	H4	102.7°	107.5°
C2	C3	C4	109.7°	114.3°
C3	C2	O6	109.6°	109.0°
C3	C2	C1	114.5°	112.1°
C3	C2	H2	107.4°	108.9°
C2	C3	H3	110.3°	108.4°
C3	C4	O	116.5°	117.8°
C4	C3	H3	110.7°	108.4°
C3	C4	H4	105.1°	108.3°
O6	C2	C1	108.8°	108.9°
O6	C2	H2	109.0°	108.9°
C2	O6	H12	109.5°	114.1°
C2	C1	O7	109.0°	109.7°
C2	C1	C	110.9°	108.1°
C2	C1	H1	108.2°	109.8°
C1	C2	H2	107.5°	109.0°
C4	O	C	112.8°	118.3°
O	C4	H4	106.0°	108.4°
O7	C1	C	111.1°	109.7°
O7	C1	H1	109.5°	109.7°
C1	O7	H13	109.5°	114.0°
C1	C	O	108.2°	107.8°
C1	C	C5	117.8°	109.8°
C	C1	H1	108.1°	109.7°
C1	C	H11	109.5°	109.8°
O	C	C5	100.1°	109.8°
O	C	H11	111.2°	109.9°
C	C5	F	111.7°	109.5°
C	C5	F1	113.6°	109.5°
C	C5	H5	104.9°	109.5°
C5	C	H11	109.7°	109.8°
F	C5	F1	112.9°	109.4°
F	C5	H5	106.6°	109.5°
F1	C5	H5	106.5°	109.4°
H6	C11	H7	109.5°	109.4°
H8	C12	H9	109.5°	109.5°
H8	C12	H10	109.4°	109.5°
H9	C12	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	N10	H6	120.2°	120.0°
C12	C11	N10	H7	120.2°	120.1°
C12	C11	N10	C9	149.4°	180.0°
C12	C11	H6	H7	119.4°	120.0°
C11	C12	H8	H9	120.0°	120.0°
C11	C12	H8	H10	120.0°	120.0°
C11	C12	H9	H10	120.0°	119.9°
C12	C11	N10	H14	30.6°	0.0°
C11	N10	C9	H14	180.0°	180.0°
C11	N10	C9	N	171.4°	180.0°
C11	N10	C9	S	2.7°	0.0°
N10	C11	H6	H7	119.5°	119.9°
N10	C11	C12	H8	180.0°	180.0°
N10	C11	C12	H9	60.0°	60.0°
N10	C11	C12	H10	60.0°	60.0°
N10	C9	N	S	174.3°	180.0°
N10	C9	N	C3	173.3°	173.9°
N10	C9	S	C4	172.5°	171.0°
C9	N10	C11	H6	29.2°	60.0°
C9	N10	C11	H7	90.4°	60.0°
N	C9	S	C4	13.0°	9.1°
C9	N	C3	C2	99.9°	103.3°
C9	N	C3	C4	18.0°	22.0°
C9	N	C3	H3	139.5°	139.4°
N	C9	N10	H14	8.6°	0.0°
S	C9	N	C3	1.0°	6.1°
C9	S	C4	C3	21.9°	19.5°
C9	S	C4	O	155.6°	146.6°
C9	S	C4	H4	88.6°	94.5°
S	C9	N10	H14	177.3°	180.0°
N	C3	C4	S	26.3°	25.0°
N	C3	C2	C4	116.6°	122.1°
N	C3	C2	H3	121.2°	116.9°
N	C3	C4	H3	121.9°	117.0°
N	C3	C2	O6	81.4°	80.3°
N	C3	C2	C1	156.0°	159.1°
N	C3	C4	O	160.4°	148.2°
N	C3	C2	H2	36.8°	38.4°
N	C3	C4	H4	82.6°	88.4°
S	C4	C3	C2	89.8°	97.0°
S	C4	C3	O	134.1°	123.2°
S	C4	C3	H4	108.9°	113.4°
S	C4	O	H4	114.0°	118.3°
S	C4	O	C	70.5°	80.9°
S	C4	C3	H3	148.2°	142.0°
C2	C3	C4	H3	122.0°	121.1°
C3	C2	O6	C1	125.9°	122.5°
C3	C2	O6	H2	117.2°	118.7°
C3	C2	C1	H2	119.2°	120.6°
C2	C3	C4	O	44.3°	26.2°
C3	C2	C1	O7	170.4°	176.0°
C3	C2	C1	C	47.7°	56.4°
C3	C2	C1	H1	70.6°	63.3°
C2	C3	C4	H4	161.3°	149.6°
C3	C2	O6	H12	180.0°	177.5°
C4	C3	C2	O6	162.0°	157.6°
C4	C3	C2	C1	39.5°	37.0°
C3	C4	O	H4	116.5°	123.4°
C3	C4	O	C	59.1°	37.5°
C4	C3	C2	H2	79.8°	83.7°
O6	C2	C1	H2	117.8°	118.7°
O6	C2	C1	O7	66.7°	63.3°
O6	C2	C1	C	170.7°	177.0°
O6	C2	C1	H1	52.3°	57.3°
O6	C2	C3	H3	39.8°	36.6°
C2	C1	O7	C	122.5°	118.7°
C2	C1	O7	H1	118.2°	120.7°
C2	C1	C	H1	118.4°	119.7°
C2	C1	C	O	57.6°	64.4°
C2	C1	C	C5	170.1°	176.0°
C1	C2	C3	H3	82.8°	84.0°
C2	C1	C	H11	63.7°	55.3°
C1	C2	O6	H12	54.2°	60.0°
C2	C1	O7	H13	180.0°	175.2°
C4	O	C	C1	63.3°	56.2°
C4	O	C	C5	172.9°	175.8°
O	C4	C3	H3	77.7°	94.9°
C4	O	C	H11	57.0°	63.4°
O7	C1	C	H1	120.2°	120.6°
O7	C1	C	O	179.0°	175.9°
O7	C1	C	C5	68.5°	56.4°
O7	C1	C2	H2	51.1°	55.4°
O7	C1	C	H11	57.7°	64.4°
C1	C	O	C5	123.8°	119.5°
C1	C	O	H11	120.3°	119.6°
C1	C	C5	H11	126.1°	120.8°
C1	C	C5	F	99.4°	63.0°
C1	C	C5	F1	29.7°	177.1°
C	C1	C2	H2	71.5°	64.3°
C1	C	C5	H5	145.6°	57.1°
C	C1	O7	H13	57.5°	66.1°
O	C	C5	H11	117.0°	120.9°
O	C	C5	F	143.7°	55.4°
O	C	C5	F1	87.2°	64.6°
O	C	C1	H1	60.8°	55.3°
C	O	C4	H4	175.5°	160.8°
O	C	C5	H5	28.7°	175.4°
C	C5	F	F1	129.4°	120.0°
C	C5	F	H5	114.0°	120.0°
C	C5	F1	H5	114.9°	120.0°
C5	C	C1	H1	51.7°	64.2°
F	C5	F1	H5	116.6°	120.0°
F	C5	C	H11	26.8°	176.2°
F1	C5	C	H11	155.9°	56.3°
H1	C1	C2	H2	170.1°	176.0°
H1	C1	C	H11	177.9°	175.0°
H1	C1	O7	H13	61.8°	54.5°
H2	C2	C3	H3	157.9°	155.3°
H2	C2	O6	H12	62.8°	58.8°
H3	C3	C4	H4	39.3°	28.6°
H5	C5	C	H11	88.3°	63.7°
H6	C11	C12	H8	59.8°	60.0°
H6	C11	C12	H9	60.2°	60.0°
H6	C11	C12	H10	179.8°	180.0°
H6	C11	N10	H14	150.8°	120.0°
H7	C11	C12	H8	59.8°	60.0°
H7	C11	C12	H9	179.8°	180.0°
H7	C11	C12	H10	60.2°	60.1°
H7	C11	N10	H14	89.6°	120.1°
H8	C12	H9	H10	120.0°	120.0°

Release date:	2019-09-18
Definition date:	2019-07-02
Last modified:	2019-09-13
Release status:	REL
Processing site:	RCSB
Derived from:	6PM9