XLX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O13	C12	doub	1.21Å	1.22Å
C12	C11	sing	1.51Å	1.51Å
C11	H1	sing	1.09Å	1.10Å
C11	H2	sing	1.09Å	1.10Å
C11	C9	sing	1.53Å	96.93Å
N8	C7	sing	1.47Å	1.45Å
N8	C12	sing	1.35Å	1.33Å
N8	H4	sing	0.97Å	1.00Å
C7	C6	sing	1.53Å	1.52Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
N1	C2	sing	1.35Å	1.34Å
N1	C6	sing	1.47Å	1.46Å
N1	H9	sing	0.97Å	1.00Å
C2	C3	sing	1.51Å	1.50Å
O15	C2	doub	1.21Å	1.22Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C3	C1	sing	1.53Å	100.08Å
C1	C4	sing	1.51Å	0.00Å
C1	H3	sing	1.09Å	0.00Å
C1	H12	sing	1.09Å	0.00Å
C4	O2	doub	1.21Å	0.00Å
C4	O1	sing	1.34Å	0.00Å
O1	H13	sing	0.97Å	0.00Å
C9	C10	sing	1.53Å	0.00Å
C9	H14	sing	1.09Å	0.00Å
C9	H15	sing	1.09Å	0.00Å
C10	C13	sing	1.51Å	0.00Å
C10	H16	sing	1.09Å	0.00Å
C10	H17	sing	1.09Å	0.00Å
C13	O4	sing	1.34Å	0.00Å
C13	O3	doub	1.21Å	0.00Å
O4	H18	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O13	C12	C11	121.8°	120.0°
O13	C12	N8	120.5°	120.0°
C12	C11	H1	118.3°	109.4°
C12	C11	H2	118.3°	109.4°
C12	C11	C9	69.8°	109.5°
C11	C12	N8	117.7°	120.0°
H1	C11	H2	109.5°	109.5°
H1	C11	C9	118.3°	109.5°
H2	C11	C9	118.3°	109.5°
C11	C9	C10	90.0°	109.5°
C11	C9	H14	90.0°	109.5°
C11	C9	H15	90.0°	109.5°
C7	N8	C12	122.9°	120.0°
C7	N8	H4	118.5°	120.0°
N8	C7	C6	109.9°	109.5°
N8	C7	H5	109.4°	109.5°
N8	C7	H6	109.4°	109.4°
C12	N8	H4	118.5°	120.0°
C6	C7	H5	109.4°	109.5°
C6	C7	H6	109.4°	109.5°
C7	C6	H7	109.0°	109.5°
C7	C6	H8	109.0°	109.5°
C7	C6	N1	111.5°	109.5°
H5	C7	H6	109.4°	109.4°
H7	C6	H8	109.5°	109.4°
H7	C6	N1	109.0°	109.4°
H8	C6	N1	109.0°	109.5°
C2	N1	C6	123.9°	120.0°
C2	N1	H9	118.0°	120.0°
N1	C2	C3	116.6°	120.0°
N1	C2	O15	122.3°	120.0°
C6	N1	H9	118.1°	120.0°
C3	C2	O15	121.1°	120.0°
C2	C3	H10	119.5°	109.5°
C2	C3	H11	119.5°	109.5°
C2	C3	C1	63.1°	109.5°
H10	C3	H11	109.5°	109.6°
H10	C3	C1	119.5°	109.4°
H11	C3	C1	119.5°	109.4°
C3	C1	C4	90.0°	109.5°
C3	C1	H3	90.0°	109.5°
C3	C1	H12	90.0°	109.5°
C4	C1	H3	90.0°	109.5°
C4	C1	H12	90.0°	109.5°
C1	C4	O2	90.0°	120.0°
C1	C4	O1	90.0°	120.0°
H3	C1	H12	90.0°	109.4°
O2	C4	O1	90.0°	120.0°
C4	O1	H13	90.0°	117.0°
C10	C9	H14	90.0°	109.5°
C10	C9	H15	90.0°	109.5°
C9	C10	C13	90.0°	109.5°
C9	C10	H16	90.0°	109.5°
C9	C10	H17	90.0°	109.5°
H14	C9	H15	90.0°	109.4°
C13	C10	H16	90.0°	109.4°
C13	C10	H17	90.0°	109.5°
C10	C13	O4	90.0°	120.0°
C10	C13	O3	90.0°	120.0°
H16	C10	H17	90.0°	109.4°
O4	C13	O3	90.0°	120.0°
C13	O4	H18	90.0°	116.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O13	C12	C11	N8	179.3°	179.7°
O13	C12	C11	H1	109.0°	120.0°
O13	C12	C11	H2	115.0°	120.0°
O13	C12	C11	C9	3.0°	0.1°
O13	C12	N8	C7	179.7°	0.0°
O13	C12	N8	H4	0.3°	179.9°
C12	C11	H1	H2	139.5°	119.9°
C12	C11	H1	C9	81.0°	120.0°
C12	C11	H2	C9	81.0°	120.0°
C11	C12	N8	C7	1.0°	179.7°
C11	C12	N8	H4	179.0°	0.2°
C12	C11	C9	C10	90.0°	180.0°
C12	C11	C9	H14	90.0°	60.0°
C12	C11	C9	H15	90.0°	60.0°
H1	C11	H2	C9	139.5°	120.1°
H1	C11	C12	N8	71.7°	59.7°
H1	C11	C9	C10	90.0°	60.1°
H1	C11	C9	H14	90.0°	179.9°
H1	C11	C9	H15	90.0°	59.9°
H2	C11	C12	N8	64.3°	60.3°
H2	C11	C9	C10	90.0°	60.1°
H2	C11	C9	H14	90.0°	60.0°
H2	C11	C9	H15	90.0°	180.0°
C9	C11	C12	N8	176.3°	179.7°
C11	C9	C10	H14	90.0°	120.1°
C11	C9	C10	H15	90.0°	120.0°
C11	C9	H14	H15	90.0°	120.0°
C11	C9	C10	C13	90.0°	180.0°
C11	C9	C10	H16	90.0°	60.0°
C11	C9	C10	H17	90.0°	60.0°
C7	N8	C12	H4	180.0°	179.9°
N8	C7	C6	H5	120.1°	120.1°
N8	C7	C6	H6	120.1°	120.0°
N8	C7	H5	H6	119.8°	119.9°
N8	C7	C6	H7	174.7°	60.0°
N8	C7	C6	H8	65.9°	60.0°
N8	C7	C6	N1	54.4°	180.0°
C12	N8	C7	C6	99.3°	180.0°
C12	N8	C7	H5	140.7°	59.9°
C12	N8	C7	H6	20.8°	60.0°
H4	N8	C7	C6	80.8°	0.1°
H4	N8	C7	H5	39.3°	120.0°
H4	N8	C7	H6	159.2°	120.0°
C6	C7	H5	H6	119.8°	120.0°
C7	C6	H7	H8	119.1°	120.0°
C7	C6	H7	N1	121.8°	120.0°
C7	C6	H8	N1	121.8°	120.0°
C7	C6	N1	C2	171.9°	180.0°
C7	C6	N1	H9	8.1°	0.0°
H5	C7	C6	H7	54.7°	180.0°
H5	C7	C6	H8	174.1°	60.0°
H5	C7	C6	N1	65.6°	60.0°
H6	C7	C6	H7	65.2°	60.0°
H6	C7	C6	H8	54.2°	180.0°
H6	C7	C6	N1	174.5°	60.0°
H7	C6	H8	N1	119.1°	119.9°
H7	C6	N1	C2	67.9°	60.0°
H7	C6	N1	H9	112.1°	120.1°
H8	C6	N1	C2	51.6°	60.0°
H8	C6	N1	H9	128.4°	120.0°
C2	N1	C6	H9	180.0°	179.9°
N1	C2	C3	O15	179.5°	180.0°
N1	C2	C3	H10	163.1°	60.0°
N1	C2	C3	H11	23.7°	60.1°
N1	C2	C3	C1	86.6°	180.0°
C6	N1	C2	C3	0.9°	180.0°
C6	N1	C2	O15	179.6°	0.0°
H9	N1	C2	C3	179.1°	0.0°
H9	N1	C2	O15	0.4°	179.9°
C2	C3	H10	H11	143.1°	120.1°
C2	C3	H10	C1	73.9°	120.0°
C2	C3	H11	C1	73.9°	119.9°
C2	C3	C1	C4	90.0°	180.0°
C2	C3	C1	H3	90.0°	60.0°
C2	C3	C1	H12	90.0°	60.0°
O15	C2	C3	H10	17.3°	119.9°
O15	C2	C3	H11	156.7°	119.9°
O15	C2	C3	C1	93.0°	0.0°
H10	C3	H11	C1	143.1°	120.0°
H10	C3	C1	C4	90.0°	60.0°
H10	C3	C1	H3	90.0°	180.0°
H10	C3	C1	H12	90.0°	60.0°
H11	C3	C1	C4	90.0°	60.0°
H11	C3	C1	H3	90.0°	60.0°
H11	C3	C1	H12	90.0°	180.0°
C3	C1	C4	H3	90.0°	120.0°
C3	C1	C4	H12	90.0°	120.0°
C3	C1	H3	H12	90.0°	120.0°
C3	C1	C4	O2	90.0°	0.0°
C3	C1	C4	O1	90.0°	179.9°
C4	C1	H3	H12	90.0°	120.0°
C1	C4	O2	O1	90.0°	179.9°
C1	C4	O1	H13	90.0°	180.0°
H3	C1	C4	O2	90.0°	120.0°
H3	C1	C4	O1	90.0°	60.1°
H12	C1	C4	O2	90.0°	120.0°
H12	C1	C4	O1	90.0°	59.9°
O2	C4	O1	H13	90.0°	0.1°
C10	C9	H14	H15	90.0°	120.0°
C9	C10	C13	H16	90.0°	120.0°
C9	C10	C13	H17	90.0°	120.0°
C9	C10	H16	H17	90.0°	120.0°
C9	C10	C13	O4	90.0°	180.0°
C9	C10	C13	O3	90.0°	0.1°
H14	C9	C10	C13	90.0°	60.0°
H14	C9	C10	H16	90.0°	180.0°
H14	C9	C10	H17	90.0°	60.1°
H15	C9	C10	C13	90.0°	60.0°
H15	C9	C10	H16	90.0°	60.0°
H15	C9	C10	H17	90.0°	180.0°
C13	C10	H16	H17	90.0°	120.0°
C10	C13	O4	O3	90.0°	179.9°
C10	C13	O4	H18	90.0°	180.0°
H16	C10	C13	O4	90.0°	60.0°
H16	C10	C13	O3	90.0°	120.1°
H17	C10	C13	O4	90.0°	59.9°
H17	C10	C13	O3	90.0°	120.0°
O3	C13	O4	H18	90.0°	0.1°

Definition date:	2012-08-06
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	4G37