J86

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C9	sing	1.89Å	1.89Å
C9	C7	doub	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.38Å	1.40Å	Aromatic
C7	C3	sing	1.38Å	1.39Å	Aromatic
O3	P1	doub	1.48Å	1.50Å
C8	C5	doub	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.51Å	1.49Å
C3	C4	doub	1.39Å	1.40Å	Aromatic
P1	O2	sing	1.61Å	1.62Å
P1	C1	sing	1.82Å	1.80Å
P1	O1	sing	1.61Å	1.62Å
N1	C2	sing	1.47Å	1.44Å
N1	C1	sing	1.47Å	1.47Å
C1	C6	sing	1.53Å	1.52Å
C5	C4	sing	1.40Å	1.39Å	Aromatic
C5	N3	sing	1.39Å	1.40Å
C4	N2	sing	1.39Å	1.40Å
N3	C11	sing	1.35Å	1.38Å
N2	C10	sing	1.35Å	1.38Å
C11	C10	sing	1.49Å	1.51Å
C11	O5	doub	1.21Å	1.22Å
C10	O4	doub	1.22Å	1.23Å
C1	H1	sing	1.09Å	1.10Å
N1	H12	sing	1.01Å	1.00Å
O1	H13	sing	0.97Å	0.95Å
C2	H3	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
N2	H9	sing	0.97Å	1.00Å
O2	H14	sing	0.97Å	0.95Å
N3	H11	sing	0.97Å	1.00Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H8	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C9	C7	120.0°	119.9°
BR1	C9	C8	120.0°	119.9°
C7	C9	C8	120.1°	120.3°
C9	C7	C3	120.2°	120.2°
C9	C7	H8	119.9°	119.9°
C9	C8	C5	119.6°	120.0°
C9	C8	H10	120.2°	119.9°
C7	C3	C2	118.4°	119.9°
C7	C3	C4	119.6°	120.1°
C3	C7	H8	119.9°	119.9°
O3	P1	O2	114.2°	109.5°
O3	P1	C1	115.0°	109.4°
O3	P1	O1	115.1°	109.5°
C8	C5	C4	120.3°	119.7°
C8	C5	N3	120.2°	119.7°
C5	C8	H10	120.2°	120.0°
C2	C3	C4	122.0°	120.0°
C3	C2	N1	112.3°	109.5°
C3	C2	H3	108.8°	109.5°
C3	C2	H2	108.8°	109.5°
C3	C4	C5	120.2°	119.7°
C3	C4	N2	120.2°	119.7°
O2	P1	C1	103.3°	109.4°
O2	P1	O1	103.0°	109.5°
P1	O2	H14	109.5°	114.0°
C1	P1	O1	104.7°	109.5°
P1	C1	N1	100.7°	109.5°
P1	C1	C6	114.3°	109.5°
P1	C1	H1	106.9°	109.5°
P1	O1	H13	109.5°	114.0°
C2	N1	C1	113.4°	111.0°
C2	N1	H12	108.5°	111.1°
N1	C2	H3	108.8°	109.4°
N1	C2	H2	108.8°	109.5°
N1	C1	C6	113.4°	109.5°
N1	C1	H1	110.9°	109.5°
C1	N1	H12	108.5°	110.9°
C6	C1	H1	110.1°	109.5°
C1	C6	H6	109.5°	109.5°
C1	C6	H7	109.5°	109.5°
C1	C6	H5	109.5°	109.5°
C4	C5	N3	119.5°	120.6°
C5	C4	N2	119.6°	120.6°
C5	N3	C11	123.2°	120.1°
C5	N3	H11	118.4°	119.9°
C4	N2	C10	123.1°	120.1°
C4	N2	H9	118.4°	120.0°
N3	C11	C10	117.2°	119.3°
N3	C11	O5	125.1°	120.4°
C11	N3	H11	118.4°	120.0°
N2	C10	C11	117.3°	119.3°
N2	C10	O4	125.0°	120.4°
C10	N2	H9	118.4°	119.9°
C10	C11	O5	117.7°	120.3°
C11	C10	O4	117.6°	120.3°
H3	C2	H2	109.5°	109.5°
H6	C6	H7	109.5°	109.5°
H6	C6	H5	109.5°	109.5°
H7	C6	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C9	C7	C8	179.8°	179.9°
BR1	C9	C7	C3	179.9°	180.0°
BR1	C9	C8	C5	179.8°	180.0°
BR1	C9	C7	H8	0.1°	0.0°
BR1	C9	C8	H10	0.2°	0.1°
C9	C7	C3	H8	180.0°	180.0°
C7	C9	C8	C5	0.0°	0.0°
C9	C7	C3	C2	179.9°	180.0°
C9	C7	C3	C4	0.1°	0.0°
C7	C9	C8	H10	180.0°	180.0°
C8	C9	C7	C3	0.1°	0.1°
C9	C8	C5	H10	180.0°	180.0°
C9	C8	C5	C4	0.1°	0.0°
C9	C8	C5	N3	180.0°	180.0°
C8	C9	C7	H8	179.9°	179.9°
C7	C3	C2	C4	180.0°	180.0°
C7	C3	C2	N1	90.0°	100.0°
C7	C3	C4	C5	0.0°	0.0°
C7	C3	C4	N2	179.9°	180.0°
C7	C3	C2	H3	149.6°	140.0°
C7	C3	C2	H2	30.4°	20.0°
O3	P1	O2	C1	125.6°	119.9°
O3	P1	O2	O1	125.5°	120.1°
O3	P1	C1	O1	127.3°	120.0°
O3	P1	C1	N1	58.2°	65.0°
O3	P1	C1	C6	179.9°	55.0°
O3	P1	C1	H1	57.8°	175.0°
O3	P1	O1	H13	0.0°	60.1°
O3	P1	O2	H14	0.0°	180.0°
C8	C5	C4	C3	0.1°	0.0°
C8	C5	C4	N3	179.9°	180.0°
C8	C5	C4	N2	180.0°	180.0°
C8	C5	N3	C11	180.0°	179.7°
C8	C5	N3	H11	0.0°	0.3°
C3	C2	N1	H3	120.4°	119.9°
C3	C2	N1	H2	120.4°	120.1°
C3	C2	N1	C1	177.3°	180.0°
C2	C3	C4	C5	180.0°	180.0°
C2	C3	C4	N2	0.1°	0.1°
C3	C2	N1	H12	56.7°	56.0°
C3	C2	H3	H2	118.7°	120.0°
C2	C3	C7	H8	0.1°	0.0°
C4	C3	C2	N1	90.0°	79.9°
C3	C4	C5	N2	179.9°	179.9°
C3	C4	C5	N3	180.0°	180.0°
C3	C4	N2	C10	179.9°	180.0°
C4	C3	C2	H3	30.4°	40.0°
C4	C3	C2	H2	149.6°	160.0°
C3	C4	N2	H9	0.1°	0.3°
C4	C3	C7	H8	179.9°	180.0°
O2	P1	C1	O1	107.5°	120.1°
O2	P1	C1	N1	176.7°	55.0°
O2	P1	C1	C6	54.8°	175.0°
O2	P1	C1	H1	67.4°	65.1°
O2	P1	O1	H13	125.0°	60.0°
P1	C1	N1	C2	174.2°	105.0°
P1	C1	N1	C6	122.6°	120.0°
P1	C1	N1	H1	112.9°	120.0°
P1	C1	C6	H1	120.4°	120.0°
P1	C1	N1	H12	53.6°	19.0°
C1	P1	O1	H13	127.3°	180.0°
C1	P1	O2	H14	125.6°	60.1°
P1	C1	C6	H6	180.0°	60.0°
P1	C1	C6	H7	60.0°	180.0°
P1	C1	C6	H5	60.0°	60.0°
O1	P1	C1	N1	69.1°	175.0°
O1	P1	C1	C6	52.8°	65.0°
O1	P1	C1	H1	174.9°	55.0°
O1	P1	O2	H14	125.6°	60.0°
C2	N1	C1	H12	120.6°	124.0°
C2	N1	C1	C6	63.3°	135.0°
C2	N1	C1	H1	61.2°	15.0°
N1	C2	H3	H2	118.7°	120.0°
N1	C1	C6	H1	124.9°	120.0°
C1	N1	C2	H3	62.3°	60.0°
C1	N1	C2	H2	56.9°	60.0°
N1	C1	C6	H6	65.3°	60.0°
N1	C1	C6	H7	174.7°	60.0°
N1	C1	C6	H5	54.7°	179.9°
C6	C1	N1	H12	176.2°	101.0°
C1	C6	H6	H7	120.0°	120.0°
C1	C6	H6	H5	120.0°	120.0°
C1	C6	H7	H5	120.0°	120.0°
C4	C5	N3	C11	0.1°	0.4°
C5	C4	N2	C10	0.1°	0.0°
C5	C4	N2	H9	179.9°	179.7°
C4	C5	N3	H11	179.9°	179.7°
C4	C5	C8	H10	179.9°	180.0°
N3	C5	C4	N2	0.1°	0.1°
C5	N3	C11	H11	180.0°	179.4°
C5	N3	C11	C10	0.0°	0.6°
C5	N3	C11	O5	179.9°	180.0°
N3	C5	C8	H10	0.0°	0.0°
C4	N2	C10	H9	180.0°	179.7°
C4	N2	C10	C11	0.0°	0.3°
C4	N2	C10	O4	179.9°	179.7°
N3	C11	C10	N2	0.0°	0.6°
N3	C11	C10	O5	180.0°	179.4°
N3	C11	C10	O4	179.9°	179.4°
N2	C10	C11	O4	179.9°	180.0°
N2	C10	C11	O5	180.0°	180.0°
C11	C10	N2	H9	180.0°	180.0°
C10	C11	N3	H11	180.0°	180.0°
O5	C11	C10	O4	0.1°	0.0°
O5	C11	N3	H11	0.1°	0.6°
O4	C10	N2	H9	0.1°	0.0°
H1	C1	N1	H12	59.4°	139.0°
H1	C1	C6	H6	59.6°	180.0°
H1	C1	C6	H7	60.4°	60.0°
H1	C1	C6	H5	179.6°	60.0°
H12	N1	C2	H3	177.1°	63.9°
H12	N1	C2	H2	63.7°	176.1°
H6	C6	H7	H5	120.0°	120.0°

Release date:	2021-06-30
Definition date:	2021-04-23
Last modified:	2021-06-25
Release status:	REL
Processing site:	PDBJ
Derived from:	7EOT