OBT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O04	S01	doub	1.42Å	1.45Å
O05	S01	doub	1.42Å	1.45Å
S01	N01	sing	1.66Å	1.69Å
S01	C17	sing	1.81Å	1.86Å
C17	C18	sing	1.57Å	1.55Å
C17	C11	sing	1.56Å	1.53Å
C18	C09	sing	1.56Å	1.53Å
C11	O03	sing	1.46Å	1.40Å
C11	C07	sing	1.53Å	1.53Å
O03	C09	sing	1.47Å	1.40Å
C09	C08	sing	1.53Å	1.52Å
C07	C05	sing	1.47Å	1.35Å
C07	C08	doub	1.36Å	1.35Å
C05	C04	doub	1.40Å	1.35Å	Aromatic
C05	C06	sing	1.40Å	1.35Å	Aromatic
C04	C03	sing	1.38Å	1.34Å	Aromatic
C06	C01	doub	1.38Å	1.34Å	Aromatic
C03	C02	doub	1.39Å	1.34Å	Aromatic
C01	C02	sing	1.39Å	1.34Å	Aromatic
C02	O01	sing	1.36Å	1.36Å
C08	C10	sing	1.47Å	1.35Å
C10	C16	doub	1.40Å	1.35Å	Aromatic
C10	C12	sing	1.40Å	1.34Å	Aromatic
C16	C15	sing	1.38Å	1.34Å	Aromatic
C12	C13	doub	1.38Å	1.34Å	Aromatic
C15	C14	doub	1.39Å	1.34Å	Aromatic
C13	C14	sing	1.39Å	1.34Å	Aromatic
C14	O02	sing	1.36Å	1.36Å
C01	H1	sing	1.08Å	1.08Å
C03	H2	sing	1.08Å	1.08Å
C04	H3	sing	1.08Å	1.08Å
C06	H4	sing	1.08Å	1.08Å
O01	H5	sing	0.97Å	0.95Å
C09	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
O02	H12	sing	0.97Å	0.95Å
C17	H13	sing	1.09Å	1.10Å
C18	H14	sing	1.09Å	1.10Å
C18	H15	sing	1.09Å	1.10Å
N01	C19	sing	1.47Å	35.90Å
C19	C20	sing	1.53Å	0.00Å
C20	F1	sing	1.40Å	0.00Å
C20	F2	sing	1.40Å	0.00Å
C20	F3	sing	1.40Å	0.00Å
N01	C21	sing	1.40Å	35.90Å
C21	C22	sing	1.39Å	0.00Å	Aromatic
C22	C23	doub	1.38Å	0.00Å	Aromatic
C23	C24	sing	1.38Å	0.00Å	Aromatic
C24	C25	doub	1.38Å	0.00Å	Aromatic
C25	C26	sing	1.38Å	0.00Å	Aromatic
C26	C21	doub	1.39Å	0.00Å	Aromatic
C19	H16	sing	1.09Å	0.00Å
C19	H17	sing	1.09Å	0.00Å
C22	H18	sing	1.08Å	0.00Å
C23	H19	sing	1.08Å	0.00Å
C25	H21	sing	1.08Å	0.00Å
C26	H22	sing	1.08Å	0.00Å
C24	CL1	sing	1.74Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O04	S01	O05	119.3°	121.1°
O04	S01	N01	118.8°	104.3°
O04	S01	C17	92.6°	110.5°
O05	S01	N01	116.1°	104.3°
O05	S01	C17	96.0°	110.6°
N01	S01	C17	105.6°	104.5°
S01	N01	C19	68.4°	120.0°
S01	N01	C21	68.4°	120.0°
S01	C17	C18	115.1°	110.9°
S01	C17	C11	112.3°	111.0°
S01	C17	H13	107.6°	110.8°
C18	C17	C11	98.9°	102.2°
C17	C18	C09	101.1°	100.9°
C18	C17	H13	111.3°	111.0°
C17	C18	H14	111.5°	110.9°
C17	C18	H15	111.5°	111.0°
C17	C11	O03	102.3°	101.1°
C17	C11	C07	109.0°	104.8°
C17	C11	H7	113.1°	116.2°
C11	C17	H13	111.5°	110.7°
C18	C09	O03	101.4°	101.8°
C18	C09	C08	108.4°	105.2°
C18	C09	H6	113.6°	115.6°
C09	C18	H14	111.5°	111.6°
C09	C18	H15	111.5°	111.2°
O03	C11	C07	102.7°	100.8°
C11	O03	C09	95.8°	97.1°
O03	C11	H7	115.5°	115.9°
C11	C07	C05	120.9°	127.0°
C11	C07	C08	103.9°	106.0°
C07	C11	H7	113.2°	115.8°
O03	C09	C08	102.6°	100.7°
O03	C09	H6	115.9°	115.9°
C09	C08	C07	103.7°	105.9°
C09	C08	C10	121.4°	127.0°
C08	C09	H6	113.7°	115.7°
C05	C07	C08	135.2°	127.0°
C07	C05	C04	120.7°	120.1°
C07	C05	C06	123.9°	120.1°
C07	C08	C10	134.9°	127.1°
C04	C05	C06	115.4°	119.8°
C05	C04	C03	122.7°	119.9°
C05	C04	H3	118.6°	120.1°
C05	C06	C01	122.2°	119.9°
C05	C06	H4	118.9°	120.0°
C04	C03	C02	121.2°	120.1°
C04	C03	H2	119.4°	120.0°
C03	C04	H3	118.7°	120.0°
C06	C01	C02	121.6°	120.1°
C06	C01	H1	119.2°	119.9°
C01	C06	H4	118.9°	120.1°
C03	C02	C01	117.0°	120.2°
C03	C02	O01	120.9°	119.9°
C02	C03	H2	119.4°	119.9°
C01	C02	O01	122.1°	119.9°
C02	C01	H1	119.2°	119.9°
C02	O01	H5	109.5°	114.0°
C08	C10	C16	121.6°	120.1°
C08	C10	C12	122.5°	120.1°
C16	C10	C12	115.9°	119.8°
C10	C16	C15	122.0°	119.9°
C10	C16	H11	119.0°	120.0°
C10	C12	C13	122.4°	119.9°
C10	C12	H8	118.9°	120.1°
C16	C15	C14	121.5°	120.1°
C16	C15	H10	119.3°	119.9°
C15	C16	H11	119.0°	120.1°
C12	C13	C14	121.3°	120.1°
C13	C12	H8	118.8°	120.0°
C12	C13	H9	119.4°	120.0°
C15	C14	C13	117.0°	120.3°
C15	C14	O02	121.5°	119.9°
C14	C15	H10	119.2°	120.0°
C13	C14	O02	121.5°	119.8°
C14	C13	H9	119.4°	120.0°
C14	O02	H12	109.5°	114.0°
H14	C18	H15	109.5°	110.9°
N01	C19	C20	90.0°	109.5°
C19	N01	C21	0.0°	120.0°
N01	C19	H16	90.0°	109.5°
N01	C19	H17	90.0°	109.5°
C19	C20	F1	90.0°	109.5°
C19	C20	F2	90.0°	109.5°
C19	C20	F3	90.0°	109.5°
C20	C19	H16	90.0°	109.5°
C20	C19	H17	90.0°	109.5°
F1	C20	F2	90.0°	109.5°
F1	C20	F3	90.0°	109.4°
F2	C20	F3	90.0°	109.5°
N01	C21	C22	90.0°	120.1°
N01	C21	C26	90.0°	120.1°
C21	C22	C23	90.0°	120.0°
C22	C21	C26	90.0°	119.9°
C21	C22	H18	90.0°	120.0°
C22	C23	C24	90.0°	120.1°
C23	C22	H18	90.0°	120.0°
C22	C23	H19	90.0°	120.0°
C23	C24	C25	90.0°	120.1°
C24	C23	H19	90.0°	120.0°
C23	C24	CL1	90.0°	119.9°
C24	C25	C26	90.0°	120.1°
C24	C25	H21	90.0°	120.0°
C25	C24	CL1	90.0°	119.9°
C25	C26	C21	90.0°	119.9°
C26	C25	H21	90.0°	120.0°
C25	C26	H22	90.0°	120.1°
C21	C26	H22	90.0°	120.0°
H16	C19	H17	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O04	S01	O05	N01	153.0°	116.7°
O04	S01	O05	C17	96.3°	131.5°
O04	S01	N01	C17	101.9°	116.1°
O04	S01	C17	C18	81.1°	55.2°
O04	S01	C17	C11	166.8°	57.7°
O04	S01	C17	H13	43.7°	178.9°
O04	S01	N01	C19	52.3°	19.9°
O04	S01	N01	C21	52.3°	160.2°
O05	S01	N01	C17	104.9°	116.1°
O05	S01	C17	C18	159.0°	168.0°
O05	S01	C17	C11	46.9°	79.1°
O05	S01	C17	H13	76.2°	44.3°
O05	S01	N01	C19	154.6°	147.7°
O05	S01	N01	C21	154.6°	32.3°
N01	S01	C17	C18	39.8°	56.4°
N01	S01	C17	C11	72.3°	169.3°
N01	S01	C17	H13	164.6°	67.3°
S01	N01	C19	C21	90.0°	180.0°
S01	N01	C19	C20	90.0°	95.0°
S01	N01	C21	C22	90.0°	119.5°
S01	N01	C21	C26	90.0°	60.7°
S01	N01	C19	H16	90.0°	145.0°
S01	N01	C19	H17	90.0°	25.0°
S01	C17	C18	C11	119.8°	118.4°
S01	C17	C18	H13	122.8°	123.6°
S01	C17	C11	H13	120.9°	123.5°
S01	C17	C18	C09	118.7°	118.2°
S01	C17	C11	O03	84.6°	83.4°
S01	C17	C11	C07	167.2°	172.1°
S01	C17	C11	H7	40.3°	43.0°
S01	C17	C18	H14	0.1°	123.5°
S01	C17	C18	H15	122.6°	0.3°
C17	S01	N01	C19	49.7°	96.2°
C17	S01	N01	C21	49.7°	83.8°
C18	C17	C11	H13	117.2°	118.2°
C17	C18	C09	H14	118.6°	117.9°
C17	C18	C09	H15	118.6°	117.7°
C18	C17	C11	O03	37.3°	34.9°
C18	C17	C11	C07	70.9°	69.6°
C17	C18	C09	O03	35.1°	34.6°
C17	C18	C09	C08	72.4°	70.0°
C17	C18	C09	H6	160.2°	161.1°
C18	C17	C11	H7	162.2°	161.3°
C17	C18	H14	H15	123.9°	123.8°
C11	C17	C18	C09	1.1°	0.2°
C17	C11	O03	C07	113.0°	107.6°
C17	C11	O03	H7	123.3°	126.6°
C17	C11	C07	H7	126.8°	129.4°
C17	C11	O03	C09	61.1°	57.3°
C17	C11	C07	C05	105.4°	107.5°
C17	C11	C07	C08	75.6°	72.8°
C11	C17	C18	H14	119.7°	118.2°
C11	C17	C18	H15	117.6°	118.1°
C18	C09	O03	C11	59.4°	57.7°
C18	C09	O03	C08	112.0°	108.1°
C18	C09	O03	H6	123.5°	126.3°
C18	C09	C08	H6	127.4°	128.9°
C18	C09	C08	C07	72.9°	73.2°
C18	C09	C08	C10	107.8°	106.7°
C09	C18	C17	H13	118.5°	118.2°
C09	C18	H14	H15	123.9°	124.6°
O03	C11	C07	H7	125.3°	125.9°
C11	O03	C09	C08	52.6°	50.4°
O03	C11	C07	C05	146.6°	147.9°
O03	C11	C07	C08	32.3°	31.8°
C11	O03	C09	H6	177.1°	176.0°
O03	C11	C17	H13	154.6°	153.1°
C07	C11	O03	C09	51.9°	50.3°
C11	C07	C08	C09	0.9°	0.3°
C11	C07	C05	C08	178.6°	179.6°
C11	C07	C05	C04	49.2°	115.3°
C11	C07	C05	C06	129.4°	64.9°
C11	C07	C08	C10	178.2°	179.8°
C07	C11	C17	H13	46.3°	48.6°
O03	C09	C08	H6	126.0°	125.7°
O03	C09	C08	C07	33.8°	32.2°
O03	C09	C08	C10	145.5°	147.9°
C09	O03	C11	H7	175.6°	176.1°
O03	C09	C18	H14	83.5°	152.4°
O03	C09	C18	H15	153.7°	83.2°
C09	C08	C07	C05	179.6°	180.0°
C09	C08	C07	C10	179.2°	179.9°
C09	C08	C10	C16	33.8°	115.1°
C09	C08	C10	C12	143.8°	65.2°
C08	C09	C18	H14	169.0°	47.8°
C08	C09	C18	H15	46.2°	172.2°
C07	C05	C04	C06	178.7°	179.8°
C07	C05	C04	C03	179.4°	180.0°
C07	C05	C06	C01	179.3°	179.7°
C05	C07	C08	C10	0.5°	0.1°
C07	C05	C04	H3	0.6°	0.0°
C07	C05	C06	H4	0.6°	0.2°
C05	C07	C11	H7	21.4°	21.9°
C08	C07	C05	C04	129.4°	65.1°
C08	C07	C05	C06	52.1°	114.7°
C07	C08	C10	C16	147.2°	65.0°
C07	C08	C10	C12	35.2°	114.7°
C07	C08	C09	H6	159.8°	157.9°
C08	C07	C11	H7	157.6°	157.7°
C05	C04	C03	H3	180.0°	180.0°
C04	C05	C06	C01	0.7°	0.5°
C05	C04	C03	C02	0.3°	0.0°
C05	C04	C03	H2	179.7°	180.0°
C04	C05	C06	H4	179.3°	180.0°
C06	C05	C04	C03	0.6°	0.2°
C05	C06	C01	H4	180.0°	179.5°
C05	C06	C01	C02	0.4°	0.5°
C05	C06	C01	H1	179.6°	179.7°
C06	C05	C04	H3	179.3°	179.8°
C04	C03	C02	H2	180.0°	180.0°
C04	C03	C02	C01	0.1°	0.1°
C04	C03	C02	O01	180.0°	179.9°
C06	C01	C02	C03	0.0°	0.2°
C06	C01	C02	H1	180.0°	179.8°
C06	C01	C02	O01	179.9°	179.8°
C03	C02	C01	O01	179.9°	180.0°
C03	C02	C01	H1	180.0°	180.0°
C02	C03	C04	H3	179.7°	180.0°
C03	C02	O01	H5	180.0°	90.0°
C01	C02	C03	H2	179.9°	180.0°
C02	C01	C06	H4	179.6°	180.0°
C01	C02	O01	H5	0.1°	90.0°
O01	C02	C01	H1	0.1°	0.0°
O01	C02	C03	H2	0.0°	0.0°
C08	C10	C16	C12	177.7°	179.7°
C08	C10	C16	C15	178.7°	179.7°
C08	C10	C12	C13	178.8°	180.0°
C10	C08	C09	H6	19.5°	22.2°
C08	C10	C12	H8	1.2°	0.0°
C08	C10	C16	H11	1.2°	0.1°
C10	C16	C15	H11	180.0°	179.6°
C16	C10	C12	C13	1.1°	0.3°
C10	C16	C15	C14	0.5°	0.6°
C16	C10	C12	H8	178.9°	179.7°
C10	C16	C15	H10	179.5°	179.7°
C12	C10	C16	C15	1.0°	0.6°
C10	C12	C13	H8	180.0°	180.0°
C10	C12	C13	C14	0.7°	0.1°
C10	C12	C13	H9	179.3°	180.0°
C12	C10	C16	H11	179.0°	179.8°
C16	C15	C14	H10	180.0°	179.7°
C16	C15	C14	C13	0.0°	0.3°
C16	C15	C14	O02	180.0°	179.7°
C12	C13	C14	C15	0.1°	0.1°
C12	C13	C14	H9	180.0°	179.9°
C12	C13	C14	O02	179.9°	179.9°
C15	C14	C13	O02	180.0°	180.0°
C15	C14	C13	H9	179.9°	180.0°
C14	C15	C16	H11	179.5°	179.8°
C15	C14	O02	H12	180.0°	90.0°
C14	C13	C12	H8	179.3°	179.9°
C13	C14	C15	H10	180.0°	179.9°
C13	C14	O02	H12	0.0°	90.0°
O02	C14	C13	H9	0.1°	0.0°
O02	C14	C15	H10	0.0°	0.0°
H1	C01	C06	H4	0.4°	0.2°
H2	C03	C04	H3	0.3°	0.0°
H6	C09	C18	H14	41.5°	81.1°
H6	C09	C18	H15	81.2°	43.3°
H7	C11	C17	H13	80.5°	80.5°
H8	C12	C13	H9	0.7°	0.0°
H10	C15	C16	H11	0.5°	0.1°
H13	C17	C18	H14	122.9°	0.2°
H13	C17	C18	H15	0.2°	123.9°
N01	C19	C20	H16	90.0°	120.0°
N01	C19	C20	H17	90.0°	120.0°
N01	C19	C20	F1	90.0°	60.0°
N01	C19	C20	F2	90.0°	180.0°
N01	C19	C20	F3	90.0°	60.0°
C19	N01	C21	C22	90.0°	60.5°
C19	N01	C21	C26	90.0°	119.3°
N01	C19	H16	H17	90.0°	120.0°
C19	C20	F1	F2	90.0°	120.0°
C19	C20	F1	F3	90.0°	120.0°
C19	C20	F2	F3	90.0°	120.0°
C20	C19	N01	C21	90.0°	85.0°
C20	C19	H16	H17	90.0°	120.0°
F1	C20	F2	F3	90.0°	120.0°
F1	C20	C19	H16	90.0°	60.0°
F1	C20	C19	H17	90.0°	180.0°
F2	C20	C19	H16	90.0°	60.0°
F2	C20	C19	H17	90.0°	60.0°
F3	C20	C19	H16	90.0°	180.0°
F3	C20	C19	H17	90.0°	60.1°
N01	C21	C22	C26	90.0°	179.8°
N01	C21	C22	C23	90.0°	180.0°
N01	C21	C26	C25	90.0°	179.7°
C21	N01	C19	H16	90.0°	35.0°
C21	N01	C19	H17	90.0°	155.0°
N01	C21	C22	H18	90.0°	0.1°
N01	C21	C26	H22	90.0°	0.2°
C21	C22	C23	H18	90.0°	179.9°
C21	C22	C23	C24	90.0°	0.1°
C22	C21	C26	C25	90.0°	0.5°
C21	C22	C23	H19	90.0°	180.0°
C22	C21	C26	H22	90.0°	180.0°
C22	C23	C24	H19	90.0°	179.9°
C22	C23	C24	C25	90.0°	0.1°
C23	C22	C21	C26	90.0°	0.2°
C22	C23	C24	CL1	90.0°	179.9°
C23	C24	C25	CL1	90.0°	180.0°
C23	C24	C25	C26	90.0°	0.3°
C24	C23	C22	H18	90.0°	180.0°
C23	C24	C25	H21	90.0°	179.9°
C24	C25	C26	H21	90.0°	179.8°
C24	C25	C26	C21	90.0°	0.5°
C25	C24	C23	H19	90.0°	179.9°
C24	C25	C26	H22	90.0°	180.0°
C25	C26	C21	H22	90.0°	179.5°
C26	C25	C24	CL1	90.0°	179.7°
C26	C21	C22	H18	90.0°	179.8°
C21	C26	C25	H21	90.0°	179.7°
H18	C22	C23	H19	90.0°	0.1°
H19	C23	C24	CL1	90.0°	0.1°
H21	C25	C26	H22	90.0°	0.2°
H21	C25	C24	CL1	90.0°	0.1°

Release date:	2016-06-01
Definition date:	2015-05-29
Last modified:	2016-05-27
Release status:	REL
Processing site:	RCSB
Derived from:	5BQ4