7H3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C20	sing	1.55Å	1.53Å
C19	C18	sing	1.55Å	1.53Å
C20	O21	sing	1.43Å	1.45Å
F27	C3	sing	1.35Å	1.34Å
C18	C22	sing	1.52Å	1.52Å
C18	C17	sing	1.53Å	1.53Å
C22	S23	sing	1.81Å	1.80Å
O21	C17	sing	1.45Å	1.44Å
C3	C2	doub	1.38Å	1.41Å	Aromatic
C3	C4	sing	1.39Å	1.41Å	Aromatic
C17	C4	sing	1.51Å	1.54Å
C17	N25	sing	1.44Å	1.46Å
C2	C1	sing	1.38Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
S23	C24	sing	1.76Å	1.76Å
N25	C24	doub	1.28Å	1.29Å
C1	C6	doub	1.39Å	1.41Å	Aromatic
C5	C6	sing	1.39Å	1.40Å	Aromatic
C24	N26	sing	1.38Å	1.34Å
C6	N7	sing	1.40Å	1.35Å
N7	C8	sing	1.35Å	1.35Å
O9	C8	doub	1.22Å	1.23Å
C8	C10	sing	1.48Å	1.49Å
C10	N15	sing	1.33Å	1.35Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
N15	C14	doub	1.31Å	1.36Å	Aromatic
C11	C12	sing	1.39Å	1.41Å	Aromatic
C14	C13	sing	1.39Å	1.40Å	Aromatic
C12	C13	doub	1.39Å	1.41Å	Aromatic
C13	BR16	sing	1.89Å	1.90Å
C18	H1	sing	1.09Å	1.10Å
C19	H2	sing	1.09Å	1.10Å
C19	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
C20	H5	sing	1.09Å	1.10Å
C22	H6	sing	1.09Å	1.10Å
C22	H7	sing	1.09Å	1.10Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å
C5	H13	sing	1.08Å	1.08Å
N7	H14	sing	0.97Å	1.00Å
C14	H15	sing	1.08Å	1.08Å
N26	H18	sing	0.97Å	1.00Å
N26	H19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	C18	100.7°	101.7°
C19	C20	O21	107.3°	107.5°
C20	C19	H2	111.6°	111.0°
C20	C19	H3	111.6°	110.9°
C19	C20	H4	110.0°	109.8°
C19	C20	H5	110.0°	109.9°
C19	C18	C22	111.7°	111.2°
C19	C18	C17	100.7°	101.8°
C19	C18	H1	109.4°	110.9°
C18	C19	H2	111.6°	111.0°
C18	C19	H3	111.6°	111.0°
C20	O21	C17	108.3°	109.7°
O21	C20	H4	110.0°	109.8°
O21	C20	H5	110.0°	109.9°
F27	C3	C2	117.2°	120.0°
F27	C3	C4	121.4°	120.0°
C22	C18	C17	115.7°	112.8°
C18	C22	S23	109.2°	109.4°
C22	C18	H1	109.5°	109.9°
C18	C22	H6	109.5°	109.5°
C18	C22	H7	109.5°	109.5°
C18	C17	O21	102.2°	104.3°
C18	C17	C4	109.3°	109.9°
C18	C17	N25	117.4°	114.5°
C17	C18	H1	109.4°	110.1°
C22	S23	C24	110.2°	98.9°
S23	C22	H6	109.5°	109.5°
S23	C22	H7	109.5°	109.4°
O21	C17	C4	110.9°	109.9°
O21	C17	N25	105.0°	108.3°
C2	C3	C4	121.4°	120.1°
C3	C2	C1	120.7°	120.0°
C3	C2	H12	119.6°	120.0°
C3	C4	C17	120.8°	120.0°
C3	C4	C5	116.6°	120.0°
C4	C17	N25	111.5°	109.9°
C17	C4	C5	122.6°	120.0°
C17	N25	C24	122.7°	130.7°
C2	C1	C6	118.5°	120.0°
C2	C1	H11	120.8°	120.0°
C1	C2	H12	119.6°	120.0°
C4	C5	C6	123.4°	120.0°
C4	C5	H13	118.3°	120.0°
S23	C24	N25	116.7°	122.7°
S23	C24	N26	116.6°	118.6°
N25	C24	N26	116.6°	118.7°
C1	C6	C5	119.4°	119.9°
C1	C6	N7	123.0°	120.1°
C6	C1	H11	120.8°	120.0°
C5	C6	N7	117.6°	120.0°
C6	C5	H13	118.3°	120.0°
C24	N26	H18	120.0°	120.0°
C24	N26	H19	120.0°	120.0°
C6	N7	C8	133.7°	120.0°
C6	N7	H14	113.2°	120.0°
N7	C8	O9	120.6°	120.0°
N7	C8	C10	123.1°	120.0°
C8	N7	H14	113.2°	120.0°
O9	C8	C10	116.3°	120.0°
C8	C10	N15	118.3°	119.7°
C8	C10	C11	122.6°	119.7°
N15	C10	C11	119.1°	120.6°
C10	N15	C14	122.3°	121.6°
C10	C11	C12	119.9°	119.1°
C10	C11	H9	120.1°	120.4°
N15	C14	C13	121.9°	120.9°
N15	C14	H15	119.1°	119.5°
C11	C12	C13	120.8°	118.5°
C12	C11	H9	120.1°	120.5°
C11	C12	H10	119.6°	120.7°
C14	C13	C12	116.1°	119.3°
C14	C13	BR16	120.5°	120.4°
C13	C14	H15	119.1°	119.5°
C12	C13	BR16	123.4°	120.3°
C13	C12	H10	119.6°	120.8°
H2	C19	H3	109.5°	110.9°
H4	C20	H5	109.5°	109.9°
H6	C22	H7	109.5°	109.5°
H18	N26	H19	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	C18	H2	118.5°	118.2°
C20	C19	C18	H3	118.6°	118.0°
C19	C20	O21	H4	119.7°	119.4°
C19	C20	O21	H5	119.6°	119.6°
C20	C19	C18	C22	163.5°	155.3°
C20	C19	C18	C17	40.1°	35.0°
C19	C20	O21	C17	6.3°	3.1°
C20	C19	C18	H1	75.1°	82.1°
C20	C19	H2	H3	124.1°	123.8°
C19	C20	H4	H5	121.0°	121.0°
C18	C19	C20	O21	22.0°	20.7°
C19	C18	C22	C17	114.4°	113.6°
C19	C18	C22	H1	121.3°	123.2°
C19	C18	C17	H1	115.1°	117.6°
C19	C18	C22	S23	70.1°	49.2°
C19	C18	C17	O21	45.1°	38.0°
C19	C18	C17	C4	162.6°	155.7°
C19	C18	C17	N25	69.2°	80.1°
C18	C19	H2	H3	124.1°	123.8°
C18	C19	C20	H4	141.7°	140.1°
C18	C19	C20	H5	97.7°	98.8°
C19	C18	C22	H6	170.0°	169.2°
C19	C18	C22	H7	49.9°	70.7°
C20	O21	C17	C18	32.1°	26.1°
C20	O21	C17	C4	148.5°	143.8°
C20	O21	C17	N25	90.9°	96.2°
O21	C20	C19	H2	140.5°	97.5°
O21	C20	C19	H3	96.6°	138.8°
O21	C20	H4	H5	121.0°	120.9°
F27	C3	C2	C4	179.3°	180.0°
F27	C3	C4	C17	0.6°	0.0°
F27	C3	C2	C1	179.8°	179.9°
F27	C3	C4	C5	179.3°	180.0°
F27	C3	C2	H12	0.2°	0.0°
C22	C18	C17	H1	124.3°	123.2°
C18	C22	S23	H6	120.0°	120.1°
C18	C22	S23	H7	119.9°	120.0°
C22	C18	C17	O21	165.7°	157.2°
C22	C18	C17	C4	76.8°	85.1°
C22	C18	C17	N25	51.4°	39.1°
C18	C22	S23	C24	33.4°	51.3°
C22	C18	C19	H2	77.9°	37.2°
C22	C18	C19	H3	45.0°	86.7°
C18	C22	H6	H7	120.1°	120.0°
C17	C18	C22	S23	44.4°	64.4°
C18	C17	O21	C4	116.4°	117.7°
C18	C17	O21	N25	123.1°	122.3°
C18	C17	C4	C3	72.8°	69.5°
C18	C17	C4	N25	131.5°	126.8°
C18	C17	C4	C5	105.8°	110.4°
C18	C17	N25	C24	48.2°	3.6°
C17	C18	C19	H2	158.7°	83.2°
C17	C18	C19	H3	78.5°	153.0°
C17	C18	C22	H6	75.6°	55.7°
C17	C18	C22	H7	164.3°	175.7°
C22	S23	C24	N25	30.4°	21.1°
C22	S23	C24	N26	174.8°	158.4°
S23	C22	C18	H1	168.6°	172.4°
S23	C22	H6	H7	120.1°	120.0°
O21	C17	C4	C3	39.1°	44.7°
O21	C17	C4	N25	116.6°	119.0°
O21	C17	C4	C5	142.3°	135.4°
O21	C17	N25	C24	160.9°	119.5°
O21	C17	C18	H1	70.0°	79.6°
C17	O21	C20	H4	113.4°	116.3°
C17	O21	C20	H5	125.9°	122.7°
C2	C3	C4	C17	179.9°	180.0°
C3	C2	C1	H12	180.0°	179.9°
C2	C3	C4	C5	1.4°	0.1°
C3	C2	C1	C6	0.3°	0.1°
C3	C2	C1	H11	179.7°	179.7°
C3	C4	C17	C5	178.6°	179.9°
C3	C4	C17	N25	155.7°	163.7°
C4	C3	C2	C1	0.9°	0.1°
C3	C4	C5	C6	0.8°	0.0°
C4	C3	C2	H12	179.1°	180.0°
C3	C4	C5	H13	179.2°	180.0°
C4	C17	N25	C24	79.0°	120.5°
C17	C4	C5	C6	179.5°	180.0°
C4	C17	C18	H1	47.5°	38.1°
C17	C4	C5	H13	0.5°	0.1°
N25	C17	C4	C5	25.7°	16.4°
C17	N25	C24	S23	37.8°	1.8°
C17	N25	C24	N26	177.8°	178.6°
N25	C17	C18	H1	175.7°	162.3°
C2	C1	C6	H11	180.0°	179.6°
C2	C1	C6	C5	0.9°	0.0°
C2	C1	C6	N7	179.4°	179.6°
C4	C5	C6	C1	0.3°	0.0°
C4	C5	C6	H13	180.0°	180.0°
C4	C5	C6	N7	178.9°	179.7°
S23	C24	N25	N26	144.4°	179.5°
C24	S23	C22	H6	86.6°	68.7°
C24	S23	C22	H7	153.3°	171.3°
S23	C24	N26	H18	0.0°	0.0°
S23	C24	N26	H19	180.0°	179.9°
N25	C24	N26	H18	144.4°	179.5°
N25	C24	N26	H19	35.5°	0.4°
C1	C6	C5	N7	178.6°	179.7°
C1	C6	N7	C8	18.2°	34.7°
C6	C1	C2	H12	179.7°	180.0°
C1	C6	C5	H13	179.7°	180.0°
C1	C6	N7	H14	161.8°	145.3°
C5	C6	N7	C8	163.3°	145.6°
C5	C6	C1	H11	179.1°	179.7°
C5	C6	N7	H14	16.7°	34.4°
C24	N26	H18	H19	180.0°	179.9°
C6	N7	C8	H14	180.0°	179.9°
C6	N7	C8	O9	4.6°	5.5°
C6	N7	C8	C10	177.5°	174.5°
N7	C6	C1	H11	0.6°	0.0°
N7	C6	C5	H13	1.1°	0.3°
N7	C8	O9	C10	178.1°	180.0°
N7	C8	C10	N15	156.3°	0.0°
N7	C8	C10	C11	25.4°	179.8°
O9	C8	C10	N15	25.7°	179.9°
O9	C8	C10	C11	152.6°	0.2°
O9	C8	N7	H14	175.4°	174.6°
C8	C10	N15	C11	178.3°	179.9°
C8	C10	N15	C14	178.4°	180.0°
C8	C10	C11	C12	178.8°	180.0°
C8	C10	C11	H9	1.3°	0.0°
C10	C8	N7	H14	2.5°	5.4°
N15	C10	C11	C12	0.5°	0.1°
C10	N15	C14	C13	0.3°	0.0°
N15	C10	C11	H9	179.5°	179.8°
C10	N15	C14	H15	179.7°	180.0°
C11	C10	N15	C14	0.1°	0.1°
C10	C11	C12	H9	180.0°	179.9°
C10	C11	C12	C13	0.6°	0.1°
C10	C11	C12	H10	179.4°	180.0°
N15	C14	C13	H15	180.0°	180.0°
N15	C14	C13	C12	0.2°	0.2°
N15	C14	C13	BR16	179.0°	180.0°
C11	C12	C13	C14	0.2°	0.2°
C11	C12	C13	H10	180.0°	180.0°
C11	C12	C13	BR16	178.6°	180.0°
C14	C13	C12	BR16	178.8°	179.8°
C14	C13	C12	H10	179.8°	179.8°
C13	C12	C11	H9	179.5°	180.0°
C12	C13	C14	H15	179.8°	179.8°
BR16	C13	C12	H10	1.4°	0.0°
BR16	C13	C14	H15	1.0°	0.0°
H1	C18	C19	H2	43.5°	159.8°
H1	C18	C19	H3	166.4°	36.0°
H1	C18	C22	H6	48.6°	67.6°
H1	C18	C22	H7	71.5°	52.5°
H2	C19	C20	H4	99.8°	21.9°
H2	C19	C20	H5	20.9°	143.0°
H3	C19	C20	H4	23.1°	101.8°
H3	C19	C20	H5	143.8°	19.2°
H9	C11	C12	H10	0.6°	0.0°
H11	C1	C2	H12	0.4°	0.4°

Release date:	2016-11-23
Definition date:	2016-10-24
Last modified:	2016-11-18
Release status:	REL
Processing site:	RCSB
Derived from:	5TOL