D8J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.54Å	1.52Å
C11	O1	sing	1.44Å	1.44Å
C10	N1	sing	1.47Å	1.50Å
C10	C9	sing	1.55Å	1.52Å
O1	C8	sing	1.44Å	1.43Å
C8	C9	sing	1.55Å	1.52Å
C8	C7	sing	1.53Å	1.52Å
C9	O2	sing	1.43Å	1.42Å
C7	N	sing	1.47Å	1.45Å
N	C6	sing	1.35Å	1.33Å
C6	O	doub	1.22Å	1.23Å
C6	C5	sing	1.48Å	1.49Å
C5	C	doub	1.40Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C	C1	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.39Å	1.37Å	Aromatic
C1	C2	doub	1.39Å	1.37Å	Aromatic
C2	F	sing	1.35Å	1.36Å
C4	H1	sing	1.08Å	1.08Å
N1	H2	sing	1.01Å	1.00Å
N1	H3	sing	1.01Å	1.00Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å
C	H14	sing	1.08Å	1.08Å
N	H15	sing	0.97Å	1.00Å
O2	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	O1	105.5°	104.8°
C11	C10	N1	111.1°	110.5°
C11	C10	C9	106.0°	104.1°
C11	C10	H9	109.0°	110.7°
C10	C11	H10	110.4°	110.3°
C10	C11	H11	110.5°	110.3°
C11	O1	C8	107.1°	105.3°
O1	C11	H10	110.5°	110.4°
O1	C11	H11	110.4°	110.4°
N1	C10	C9	112.1°	110.5°
C10	N1	H2	109.5°	111.0°
C10	N1	H3	109.4°	111.0°
N1	C10	H9	109.4°	110.4°
C10	C9	C8	102.1°	104.0°
C10	C9	O2	109.9°	110.5°
C10	C9	H8	110.7°	110.6°
C9	C10	H9	109.1°	110.5°
O1	C8	C9	104.0°	104.8°
O1	C8	C7	109.2°	110.4°
O1	C8	H7	110.0°	110.5°
C9	C8	C7	115.7°	110.3°
C8	C9	O2	110.9°	110.5°
C9	C8	H7	108.8°	110.4°
C8	C9	H8	110.7°	110.6°
C8	C7	N	113.6°	109.5°
C8	C7	H5	108.4°	109.5°
C8	C7	H6	108.4°	109.5°
C7	C8	H7	108.9°	110.4°
O2	C9	H8	112.1°	110.5°
C9	O2	H16	109.5°	114.0°
C7	N	C6	121.8°	120.0°
N	C7	H5	108.4°	109.5°
N	C7	H6	108.4°	109.4°
C7	N	H15	119.1°	119.9°
N	C6	O	122.2°	120.0°
N	C6	C5	116.9°	120.0°
C6	N	H15	119.1°	120.0°
O	C6	C5	120.9°	120.0°
C6	C5	C	120.8°	120.1°
C6	C5	C4	120.3°	120.1°
C	C5	C4	118.9°	119.8°
C5	C	C1	120.7°	119.9°
C5	C	H14	119.7°	120.1°
C5	C4	C3	120.8°	119.9°
C5	C4	H1	119.6°	120.1°
C	C1	C2	118.2°	120.2°
C	C1	H12	120.9°	120.0°
C1	C	H14	119.6°	120.1°
C4	C3	C2	118.2°	120.1°
C3	C4	H1	119.6°	120.0°
C4	C3	H13	120.9°	120.0°
C3	C2	C1	123.1°	120.2°
C3	C2	F	118.4°	119.9°
C2	C3	H13	120.9°	119.9°
C1	C2	F	118.5°	119.9°
C2	C1	H12	120.9°	119.9°
H2	N1	H3	109.5°	111.0°
H5	C7	H6	109.5°	109.5°
H10	C11	H11	109.5°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	O1	H10	119.4°	118.8°
C10	C11	O1	H11	119.4°	118.8°
C11	C10	N1	C9	118.4°	114.7°
C11	C10	N1	H9	120.4°	122.8°
C11	C10	C9	H9	117.2°	118.8°
C10	C11	O1	C8	26.5°	40.6°
C11	C10	C9	C8	19.7°	0.0°
C11	C10	C9	O2	137.4°	118.6°
C11	C10	N1	H2	180.0°	65.4°
C11	C10	N1	H3	60.0°	58.6°
C11	C10	C9	H8	98.2°	118.7°
C10	C11	H10	H11	121.8°	122.3°
O1	C11	C10	N1	119.0°	94.7°
O1	C11	C10	C9	3.0°	24.0°
C11	O1	C8	C9	39.6°	40.6°
C11	O1	C8	C7	163.7°	159.3°
C11	O1	C8	H7	76.8°	78.3°
O1	C11	C10	H9	120.3°	142.7°
O1	C11	H10	H11	121.8°	122.4°
N1	C10	C9	H9	121.4°	122.5°
N1	C10	C9	C8	141.1°	118.7°
N1	C10	C9	O2	101.2°	122.7°
C10	N1	H2	H3	120.0°	123.9°
N1	C10	C9	H8	23.2°	0.1°
N1	C10	C11	H10	0.4°	24.2°
N1	C10	C11	H11	121.6°	146.5°
C10	C9	C8	O1	35.8°	24.0°
C10	C9	C8	O2	117.1°	118.6°
C10	C9	C8	H8	117.9°	118.8°
C10	C9	C8	C7	155.6°	142.8°
C10	C9	O2	H8	123.6°	122.8°
C9	C10	N1	H2	61.6°	180.0°
C9	C10	N1	H3	178.3°	56.0°
C10	C9	C8	H7	81.4°	95.0°
C9	C10	C11	H10	122.4°	142.8°
C9	C10	C11	H11	116.4°	94.9°
C10	C9	O2	H16	180.0°	65.4°
O1	C8	C9	C7	119.8°	118.8°
O1	C8	C9	H7	117.3°	119.0°
O1	C8	C7	H7	120.2°	122.4°
O1	C8	C9	O2	152.9°	142.6°
O1	C8	C7	N	56.5°	69.6°
O1	C8	C7	H5	64.1°	170.3°
O1	C8	C7	H6	177.1°	50.3°
O1	C8	C9	H8	82.0°	94.8°
C8	O1	C11	H10	145.9°	159.4°
C8	O1	C11	H11	92.9°	78.2°
C9	C8	C7	H7	122.9°	122.2°
C8	C9	O2	H8	124.2°	122.7°
C9	C8	C7	N	60.4°	175.0°
C9	C8	C7	H5	178.9°	55.0°
C9	C8	C7	H6	60.2°	65.0°
C8	C9	C10	H9	97.6°	118.8°
C8	C9	O2	H16	67.8°	180.0°
C7	C8	C9	O2	87.3°	98.6°
C8	C7	N	H5	120.6°	120.0°
C8	C7	N	H6	120.6°	120.0°
C8	C7	N	C6	98.0°	180.0°
C8	C7	H5	H6	118.1°	120.1°
C7	C8	C9	H8	37.8°	24.0°
C8	C7	N	H15	82.0°	0.0°
O2	C9	C8	H7	35.6°	23.6°
O2	C9	C10	H9	20.2°	0.2°
C7	N	C6	H15	180.0°	180.0°
C7	N	C6	O	5.6°	0.0°
C7	N	C6	C5	173.4°	180.0°
N	C7	H5	H6	118.1°	119.9°
N	C7	C8	H7	176.7°	52.8°
N	C6	O	C5	178.9°	179.9°
N	C6	C5	C	136.9°	180.0°
N	C6	C5	C4	45.4°	0.1°
C6	N	C7	H5	141.3°	60.0°
C6	N	C7	H6	22.6°	60.0°
O	C6	C5	C	44.1°	0.1°
O	C6	C5	C4	133.6°	180.0°
O	C6	N	H15	174.4°	180.0°
C6	C5	C	C4	177.7°	179.9°
C6	C5	C	C1	176.9°	180.0°
C6	C5	C4	C3	176.9°	179.9°
C6	C5	C4	H1	3.1°	0.2°
C6	C5	C	H14	3.1°	0.1°
C5	C6	N	H15	6.6°	0.1°
C5	C	C1	H14	180.0°	180.0°
C	C5	C4	C3	0.8°	0.0°
C5	C	C1	C2	0.2°	0.2°
C	C5	C4	H1	179.2°	179.7°
C5	C	C1	H12	179.8°	179.7°
C4	C5	C	C1	0.9°	0.0°
C5	C4	C3	H1	180.0°	179.7°
C5	C4	C3	C2	0.1°	0.3°
C5	C4	C3	H13	179.9°	179.7°
C4	C5	C	H14	179.2°	180.0°
C	C1	C2	C3	0.6°	0.5°
C	C1	C2	H12	180.0°	179.9°
C	C1	C2	F	178.6°	180.0°
C4	C3	C2	H13	180.0°	180.0°
C4	C3	C2	C1	0.6°	0.6°
C4	C3	C2	F	178.6°	180.0°
C3	C2	C1	F	179.2°	179.5°
C2	C3	C4	H1	179.9°	180.0°
C3	C2	C1	H12	179.4°	179.4°
C1	C2	C3	H13	179.4°	179.4°
C2	C1	C	H14	179.8°	179.8°
F	C2	C1	H12	1.4°	0.1°
F	C2	C3	H13	1.4°	0.0°
H1	C4	C3	H13	0.1°	0.0°
H2	N1	C10	H9	59.6°	57.4°
H3	N1	C10	H9	60.5°	178.6°
H5	C7	C8	H7	56.0°	67.3°
H5	C7	N	H15	38.7°	120.1°
H6	C7	C8	H7	62.7°	172.7°
H6	C7	N	H15	157.4°	120.0°
H7	C8	C9	H8	160.7°	146.2°
H8	C9	C10	H9	144.6°	122.4°
H8	C9	O2	H16	56.4°	57.3°
H9	C10	C11	H10	120.3°	98.5°
H9	C10	C11	H11	0.9°	23.8°
H12	C1	C	H14	0.1°	0.4°

Release date:	2020-04-22
Definition date:	2017-10-23
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5QBF