88P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C8	sing	1.51Å	1.47Å
O14	C5	doub	1.21Å	1.22Å
C8	C4	doub	1.37Å	1.37Å	Aromatic
C8	N13	sing	1.35Å	1.37Å	Aromatic
C5	C4	sing	1.47Å	1.43Å
C5	C6	sing	1.52Å	1.51Å
C4	C3	sing	1.42Å	1.42Å	Aromatic
N13	C7	sing	1.38Å	1.37Å	Aromatic
C6	C1	sing	1.53Å	1.53Å
C3	C7	doub	1.35Å	1.39Å	Aromatic
C3	C2	sing	1.51Å	1.49Å
C7	C9	sing	1.47Å	1.44Å
O16	C9	doub	1.22Å	1.23Å
C2	C1	sing	1.53Å	1.53Å
C9	O15	sing	1.35Å	1.37Å
O15	C10	sing	1.45Å	1.43Å
C10	C11	sing	1.53Å	1.51Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
N13	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C8	C4	131.4°	126.0°
C12	C8	N13	122.6°	126.0°
C8	C12	H9	109.5°	109.5°
C8	C12	H10	109.5°	109.5°
C8	C12	H11	109.5°	109.5°
O14	C5	C4	124.1°	122.5°
O14	C5	C6	121.7°	122.5°
C4	C8	N13	106.0°	108.0°
C8	C4	C5	127.3°	131.4°
C8	C4	C3	108.2°	107.5°
C8	N13	C7	112.4°	109.4°
C8	N13	H15	123.8°	125.3°
C4	C5	C6	114.2°	115.0°
C5	C4	C3	124.5°	121.1°
C5	C6	C1	110.1°	108.7°
C5	C6	H1	109.4°	109.6°
C5	C6	H2	109.3°	109.6°
C4	C3	C7	107.9°	106.8°
C4	C3	C2	121.2°	122.9°
N13	C7	C3	105.5°	108.3°
N13	C7	C9	121.2°	125.9°
C7	N13	H15	123.8°	125.3°
C6	C1	C2	113.2°	110.8°
C1	C6	H1	109.3°	109.6°
C1	C6	H2	109.3°	109.5°
C6	C1	H7	108.5°	109.1°
C6	C1	H8	108.5°	109.2°
C7	C3	C2	131.0°	130.3°
C3	C7	C9	133.3°	125.9°
C3	C2	C1	110.4°	109.1°
C3	C2	H5	109.2°	109.5°
C3	C2	H6	109.2°	109.6°
C7	C9	O16	123.3°	120.0°
C7	C9	O15	112.5°	120.0°
O16	C9	O15	124.1°	119.9°
C1	C2	H5	109.2°	109.5°
C1	C2	H6	109.2°	109.5°
C2	C1	H7	108.5°	109.2°
C2	C1	H8	108.6°	109.2°
C9	O15	C10	113.1°	117.0°
O15	C10	C11	109.1°	109.4°
O15	C10	H3	109.6°	109.4°
O15	C10	H4	109.6°	109.5°
C11	C10	H3	109.6°	109.5°
C11	C10	H4	109.5°	109.5°
C10	C11	H12	109.5°	109.4°
C10	C11	H13	109.5°	109.5°
C10	C11	H14	109.5°	109.5°
H1	C6	H2	109.4°	109.7°
H3	C10	H4	109.5°	109.5°
H5	C2	H6	109.5°	109.6°
H7	C1	H8	109.4°	109.2°
H9	C12	H10	109.5°	109.5°
H9	C12	H11	109.4°	109.5°
H10	C12	H11	109.5°	109.4°
H12	C11	H13	109.5°	109.5°
H12	C11	H14	109.5°	109.4°
H13	C11	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C8	C4	N13	179.7°	179.9°
C12	C8	C4	C5	0.2°	0.5°
C12	C8	C4	C3	180.0°	179.8°
C12	C8	N13	C7	180.0°	179.8°
C8	C12	H9	H10	120.0°	120.0°
C8	C12	H9	H11	120.0°	120.0°
C8	C12	H10	H11	120.0°	120.0°
C12	C8	N13	H15	0.0°	0.1°
O14	C5	C4	C8	12.4°	11.9°
O14	C5	C4	C6	179.6°	180.0°
O14	C5	C4	C3	167.7°	168.4°
O14	C5	C6	C1	138.9°	136.7°
O14	C5	C6	H1	18.8°	16.9°
O14	C5	C6	H2	101.0°	103.6°
C8	C4	C5	C3	179.8°	179.7°
C8	C4	C5	C6	167.9°	168.0°
C4	C8	N13	C7	0.3°	0.1°
C8	C4	C3	C7	0.3°	0.1°
C8	C4	C3	C2	179.5°	179.8°
C4	C8	C12	H9	90.2°	89.9°
C4	C8	C12	H10	149.8°	150.0°
C4	C8	C12	H11	29.8°	30.1°
C4	C8	N13	H15	179.7°	180.0°
N13	C8	C4	C5	179.5°	179.6°
N13	C8	C4	C3	0.3°	0.1°
C8	N13	C7	H15	180.0°	179.9°
C8	N13	C7	C3	0.1°	0.1°
C8	N13	C7	C9	178.0°	179.9°
N13	C8	C12	H9	90.2°	90.0°
N13	C8	C12	H10	29.9°	30.1°
N13	C8	C12	H11	149.9°	150.0°
C4	C5	C6	C1	40.7°	43.3°
C5	C4	C3	C7	179.5°	179.7°
C5	C4	C3	C2	0.6°	0.5°
C4	C5	C6	H1	160.8°	163.1°
C4	C5	C6	H2	79.4°	76.4°
C6	C5	C4	C3	11.9°	11.6°
C5	C6	C1	H1	120.1°	119.8°
C5	C6	C1	H2	120.1°	119.8°
C5	C6	C1	C2	60.4°	65.7°
C5	C6	H1	H2	119.8°	120.5°
C5	C6	C1	H7	60.1°	54.6°
C5	C6	C1	H8	179.0°	173.9°
C4	C3	C7	N13	0.1°	0.0°
C4	C3	C7	C2	179.8°	179.8°
C4	C3	C7	C9	177.9°	179.9°
C4	C3	C2	C1	16.9°	20.1°
C4	C3	C2	H5	103.3°	99.8°
C4	C3	C2	H6	137.0°	139.9°
N13	C7	C3	C9	177.8°	179.8°
N13	C7	C3	C2	179.7°	179.8°
N13	C7	C9	O16	1.8°	179.8°
N13	C7	C9	O15	175.7°	0.2°
C6	C1	C2	C3	47.2°	52.8°
C6	C1	C2	H7	120.6°	120.3°
C6	C1	C2	H8	120.6°	120.3°
C1	C6	H1	H2	119.7°	120.3°
C6	C1	C2	H5	72.9°	67.1°
C6	C1	C2	H6	167.3°	172.6°
C6	C1	H7	H8	118.3°	119.2°
C3	C7	C9	O16	179.3°	0.0°
C7	C3	C2	C1	162.9°	159.7°
C3	C7	C9	O15	1.8°	180.0°
C7	C3	C2	H5	77.0°	80.4°
C7	C3	C2	H6	42.8°	39.9°
C3	C7	N13	H15	179.9°	180.0°
C2	C3	C7	C9	1.9°	0.3°
C3	C2	C1	H5	120.1°	119.9°
C3	C2	C1	H6	120.1°	119.9°
C3	C2	H5	H6	119.6°	120.2°
C3	C2	C1	H7	73.4°	67.5°
C3	C2	C1	H8	167.8°	173.1°
C7	C9	O16	O15	177.2°	179.9°
C7	C9	O15	C10	170.9°	180.0°
C9	C7	N13	H15	2.0°	0.2°
O16	C9	O15	C10	11.6°	0.1°
C2	C1	C6	H1	179.5°	174.4°
C2	C1	C6	H2	59.7°	54.0°
C1	C2	H5	H6	119.6°	120.1°
C2	C1	H7	H8	118.3°	119.4°
C9	O15	C10	C11	135.3°	180.0°
C9	O15	C10	H3	104.7°	60.1°
C9	O15	C10	H4	15.4°	60.0°
O15	C10	C11	H3	120.0°	119.9°
O15	C10	C11	H4	119.9°	120.1°
O15	C10	H3	H4	120.2°	120.1°
O15	C10	C11	H12	180.0°	180.0°
O15	C10	C11	H13	60.0°	60.0°
O15	C10	C11	H14	60.0°	60.1°
C11	C10	H3	H4	120.1°	120.0°
C10	C11	H12	H13	120.0°	120.0°
C10	C11	H12	H14	120.0°	119.9°
C10	C11	H13	H14	120.0°	120.0°
H1	C6	C1	H7	60.0°	65.2°
H1	C6	C1	H8	58.9°	54.1°
H2	C6	C1	H7	179.8°	174.4°
H2	C6	C1	H8	60.9°	66.4°
H3	C10	C11	H12	60.0°	60.1°
H3	C10	C11	H13	179.9°	59.9°
H3	C10	C11	H14	60.0°	180.0°
H4	C10	C11	H12	60.1°	60.0°
H4	C10	C11	H13	60.0°	180.0°
H4	C10	C11	H14	179.9°	60.0°
H5	C2	C1	H7	166.5°	172.6°
H5	C2	C1	H8	47.6°	53.2°
H6	C2	C1	H7	46.8°	52.4°
H6	C2	C1	H8	72.1°	67.0°
H9	C12	H10	H11	119.9°	120.0°
H12	C11	H13	H14	120.0°	120.0°

Release date:	2017-06-14
Definition date:	2017-01-12
Last modified:	2017-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	5UEP